------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/04/2008 at 14:06:51 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod50.out | INPCRD: 116_1XCK_apo_temp320_prod49.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod50.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod50.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 76400.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 76401.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644489.6204 EKtot = 488099.4456 EPtot = -2132589.0660 BOND = 20435.7686 ANGLE = 54288.7209 DIHED = 76342.0795 1-4 NB = 25233.8389 1-4 EEL = 341111.3119 VDWAALS = 230808.3636 EELEC = -2880809.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 76402.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644489.3053 EKtot = 488207.5843 EPtot = -2132696.8896 BOND = 20699.5430 ANGLE = 54375.8339 DIHED = 76261.7554 1-4 NB = 25090.5205 1-4 EEL = 341240.8872 VDWAALS = 231604.0520 EELEC = -2881969.4816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 76403.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644491.4105 EKtot = 487049.3424 EPtot = -2131540.7529 BOND = 20454.3377 ANGLE = 54398.6442 DIHED = 76346.9308 1-4 NB = 25336.7416 1-4 EEL = 341228.0707 VDWAALS = 229796.8327 EELEC = -2879102.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 76404.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644482.9090 EKtot = 486976.3521 EPtot = -2131459.2612 BOND = 20534.6356 ANGLE = 54430.9194 DIHED = 76278.0396 1-4 NB = 25117.7104 1-4 EEL = 341089.3122 VDWAALS = 231065.0398 EELEC = -2879974.9182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 76405.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644486.6801 EKtot = 487762.1751 EPtot = -2132248.8552 BOND = 20456.1241 ANGLE = 54652.9215 DIHED = 76243.6567 1-4 NB = 25285.8253 1-4 EEL = 341235.4080 VDWAALS = 229779.5755 EELEC = -2879902.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 76406.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644492.9044 EKtot = 487930.3695 EPtot = -2132423.2739 BOND = 20554.6676 ANGLE = 54273.9981 DIHED = 76196.8201 1-4 NB = 25323.6061 1-4 EEL = 341443.9051 VDWAALS = 231463.4312 EELEC = -2881679.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 76407.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644480.8023 EKtot = 487620.5999 EPtot = -2132101.4022 BOND = 20386.1373 ANGLE = 54350.7969 DIHED = 76244.1224 1-4 NB = 25439.2015 1-4 EEL = 341434.9035 VDWAALS = 230760.9742 EELEC = -2880717.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 76408.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644485.2960 EKtot = 488296.6410 EPtot = -2132781.9370 BOND = 20642.2806 ANGLE = 54340.0155 DIHED = 76302.0715 1-4 NB = 25108.2316 1-4 EEL = 341220.5889 VDWAALS = 231267.1048 EELEC = -2881662.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 76409.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644482.8998 EKtot = 487646.8461 EPtot = -2132129.7459 BOND = 20617.6762 ANGLE = 54341.7142 DIHED = 76236.8996 1-4 NB = 25262.5874 1-4 EEL = 341330.8794 VDWAALS = 231388.3861 EELEC = -2881307.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 76410.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644489.7059 EKtot = 487704.5397 EPtot = -2132194.2456 BOND = 20355.9803 ANGLE = 54260.7344 DIHED = 76451.5738 1-4 NB = 25262.6362 1-4 EEL = 341265.4704 VDWAALS = 229673.4933 EELEC = -2879464.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 76411.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644488.3074 EKtot = 487521.7939 EPtot = -2132010.1012 BOND = 20626.1069 ANGLE = 54082.4055 DIHED = 76424.6726 1-4 NB = 25359.7421 1-4 EEL = 341365.2222 VDWAALS = 229730.3796 EELEC = -2879598.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 76412.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644484.2811 EKtot = 487323.4995 EPtot = -2131807.7806 BOND = 20344.1092 ANGLE = 54473.5003 DIHED = 76469.1754 1-4 NB = 25312.0823 1-4 EEL = 341380.9727 VDWAALS = 230586.1340 EELEC = -2880373.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 76413.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644487.2217 EKtot = 487863.0603 EPtot = -2132350.2820 BOND = 20428.3002 ANGLE = 54275.2041 DIHED = 76398.6935 1-4 NB = 25219.2381 1-4 EEL = 341524.3187 VDWAALS = 229763.3572 EELEC = -2879959.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 76414.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644483.3015 EKtot = 487488.1001 EPtot = -2131971.4016 BOND = 20473.1733 ANGLE = 54164.5217 DIHED = 76143.2657 1-4 NB = 25292.0933 1-4 EEL = 341511.3163 VDWAALS = 229568.8749 EELEC = -2879124.6468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 76415.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644479.1603 EKtot = 487645.5567 EPtot = -2132124.7170 BOND = 20491.0120 ANGLE = 54318.3347 DIHED = 76153.8337 1-4 NB = 25271.7372 1-4 EEL = 341151.5240 VDWAALS = 230369.0180 EELEC = -2879880.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 76416.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644480.6479 EKtot = 488166.0595 EPtot = -2132646.7074 BOND = 20529.7202 ANGLE = 54330.6006 DIHED = 76146.9799 1-4 NB = 25304.7390 1-4 EEL = 341022.4502 VDWAALS = 230933.9899 EELEC = -2880915.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 76417.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644481.9332 EKtot = 487114.7697 EPtot = -2131596.7029 BOND = 20465.8660 ANGLE = 54591.7476 DIHED = 76286.9375 1-4 NB = 25229.1463 1-4 EEL = 341124.8743 VDWAALS = 232525.2456 EELEC = -2881820.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 76418.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644489.3803 EKtot = 488737.8594 EPtot = -2133227.2397 BOND = 20437.0071 ANGLE = 54180.2300 DIHED = 76268.8370 1-4 NB = 25235.1651 1-4 EEL = 341071.8139 VDWAALS = 231412.3696 EELEC = -2881832.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 76419.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644481.2837 EKtot = 488341.4035 EPtot = -2132822.6872 BOND = 20676.9428 ANGLE = 54214.4421 DIHED = 76245.2760 1-4 NB = 25389.6714 1-4 EEL = 341249.3569 VDWAALS = 230881.1919 EELEC = -2881479.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 76420.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644489.6526 EKtot = 488561.7416 EPtot = -2133051.3942 BOND = 20408.3813 ANGLE = 54206.5803 DIHED = 76209.7371 1-4 NB = 25246.6700 1-4 EEL = 341167.1989 VDWAALS = 231342.2500 EELEC = -2881632.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 76421.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644485.8289 EKtot = 487811.1023 EPtot = -2132296.9312 BOND = 20487.3250 ANGLE = 54106.8842 DIHED = 76368.8066 1-4 NB = 25307.1870 1-4 EEL = 341262.6132 VDWAALS = 230477.8159 EELEC = -2880307.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 76422.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644485.7619 EKtot = 487421.5238 EPtot = -2131907.2857 BOND = 20324.3793 ANGLE = 54447.8899 DIHED = 76454.6646 1-4 NB = 25329.2572 1-4 EEL = 341424.6257 VDWAALS = 230735.3845 EELEC = -2880623.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 76423.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644483.5494 EKtot = 487566.2375 EPtot = -2132049.7869 BOND = 20535.6458 ANGLE = 54553.7136 DIHED = 76230.6657 1-4 NB = 25297.0086 1-4 EEL = 341397.0868 VDWAALS = 230622.2730 EELEC = -2880686.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 76424.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644485.8994 EKtot = 487556.0457 EPtot = -2132041.9450 BOND = 20647.5040 ANGLE = 54103.8434 DIHED = 76320.7839 1-4 NB = 25292.8028 1-4 EEL = 341226.3246 VDWAALS = 230907.9544 EELEC = -2880541.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 76425.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644485.6538 EKtot = 487642.7731 EPtot = -2132128.4268 BOND = 20232.8716 ANGLE = 54410.1234 DIHED = 76341.0958 1-4 NB = 25314.7337 1-4 EEL = 341455.4031 VDWAALS = 231871.3607 EELEC = -2881754.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 76426.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644484.3426 EKtot = 487238.4969 EPtot = -2131722.8395 BOND = 20342.9246 ANGLE = 54328.9709 DIHED = 76178.6220 1-4 NB = 25326.4944 1-4 EEL = 341430.0473 VDWAALS = 231145.5679 EELEC = -2880475.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 76427.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644490.9418 EKtot = 488282.1924 EPtot = -2132773.1342 BOND = 20358.4161 ANGLE = 54348.6355 DIHED = 76100.0699 1-4 NB = 25268.4352 1-4 EEL = 341432.8128 VDWAALS = 229925.4483 EELEC = -2880206.9520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 76428.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644487.2512 EKtot = 487676.2062 EPtot = -2132163.4575 BOND = 20500.0422 ANGLE = 54577.5344 DIHED = 76131.6366 1-4 NB = 25346.1939 1-4 EEL = 341296.6160 VDWAALS = 230872.2441 EELEC = -2880887.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 76429.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644491.3847 EKtot = 487908.5578 EPtot = -2132399.9425 BOND = 20418.2840 ANGLE = 54268.0983 DIHED = 76064.9947 1-4 NB = 25189.0500 1-4 EEL = 341092.7766 VDWAALS = 230825.1589 EELEC = -2880258.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 76430.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644482.1426 EKtot = 487552.0340 EPtot = -2132034.1766 BOND = 20528.6690 ANGLE = 54296.0152 DIHED = 76167.1022 1-4 NB = 25334.5908 1-4 EEL = 341449.8497 VDWAALS = 231058.8878 EELEC = -2880869.2912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 76431.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644489.6140 EKtot = 487924.4031 EPtot = -2132414.0170 BOND = 20537.4885 ANGLE = 54329.5362 DIHED = 76186.9595 1-4 NB = 25374.8197 1-4 EEL = 341561.1460 VDWAALS = 230198.2991 EELEC = -2880602.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 76432.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644484.3470 EKtot = 487487.1452 EPtot = -2131971.4922 BOND = 20370.4751 ANGLE = 54644.9385 DIHED = 76314.0130 1-4 NB = 25269.6137 1-4 EEL = 341257.0887 VDWAALS = 230477.9573 EELEC = -2880305.5785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 76433.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644485.1018 EKtot = 487417.0948 EPtot = -2131902.1966 BOND = 20440.9371 ANGLE = 54400.3743 DIHED = 76146.3408 1-4 NB = 25230.1753 1-4 EEL = 341281.4068 VDWAALS = 231122.7065 EELEC = -2880524.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 76434.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644482.6513 EKtot = 486796.6652 EPtot = -2131279.3165 BOND = 20819.6975 ANGLE = 54370.0122 DIHED = 76408.2131 1-4 NB = 25304.7314 1-4 EEL = 341168.7657 VDWAALS = 230032.1571 EELEC = -2879382.8935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 76435.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644486.7557 EKtot = 487779.4299 EPtot = -2132266.1856 BOND = 20485.3695 ANGLE = 54655.6164 DIHED = 76265.2571 1-4 NB = 25300.7247 1-4 EEL = 341228.1087 VDWAALS = 230176.9789 EELEC = -2880378.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 76436.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644489.2104 EKtot = 488063.4713 EPtot = -2132552.6817 BOND = 20467.6921 ANGLE = 54376.9795 DIHED = 76415.7208 1-4 NB = 25352.0594 1-4 EEL = 341204.0544 VDWAALS = 231426.4394 EELEC = -2881795.6274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 76437.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644492.3023 EKtot = 488030.4210 EPtot = -2132522.7233 BOND = 20229.7693 ANGLE = 54171.3185 DIHED = 76481.9811 1-4 NB = 25313.9512 1-4 EEL = 341193.5905 VDWAALS = 230671.1446 EELEC = -2880584.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 76438.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644488.4091 EKtot = 487429.8831 EPtot = -2131918.2922 BOND = 20542.0093 ANGLE = 54224.9667 DIHED = 76261.8212 1-4 NB = 25242.4559 1-4 EEL = 341278.3254 VDWAALS = 231353.9328 EELEC = -2880821.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 76439.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644485.8243 EKtot = 488274.5057 EPtot = -2132760.3300 BOND = 20329.9108 ANGLE = 54236.3125 DIHED = 76243.9948 1-4 NB = 25242.2528 1-4 EEL = 341223.4336 VDWAALS = 231688.2057 EELEC = -2881724.4403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 76440.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644483.0690 EKtot = 488812.9667 EPtot = -2133296.0357 BOND = 20281.9179 ANGLE = 54395.7401 DIHED = 76366.6896 1-4 NB = 25333.9025 1-4 EEL = 341453.0022 VDWAALS = 231018.6471 EELEC = -2882145.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 76441.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644479.5462 EKtot = 487686.1830 EPtot = -2132165.7293 BOND = 20549.3764 ANGLE = 54472.7881 DIHED = 76141.7771 1-4 NB = 25300.8196 1-4 EEL = 341458.8695 VDWAALS = 231688.5535 EELEC = -2881777.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 76442.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644479.2023 EKtot = 487368.3961 EPtot = -2131847.5984 BOND = 20565.9608 ANGLE = 54112.7252 DIHED = 76312.6269 1-4 NB = 25160.5573 1-4 EEL = 341365.4917 VDWAALS = 230165.0630 EELEC = -2879530.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 76443.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644483.1516 EKtot = 487617.5143 EPtot = -2132100.6659 BOND = 20444.1391 ANGLE = 54378.4014 DIHED = 76248.8863 1-4 NB = 25290.9363 1-4 EEL = 341168.4674 VDWAALS = 229939.8601 EELEC = -2879571.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 76444.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644486.2659 EKtot = 487349.0559 EPtot = -2131835.3219 BOND = 20502.2146 ANGLE = 54195.9696 DIHED = 76289.7381 1-4 NB = 25124.9709 1-4 EEL = 341175.7869 VDWAALS = 230801.3986 EELEC = -2879925.4004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 76445.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644487.1222 EKtot = 488335.6933 EPtot = -2132822.8156 BOND = 20367.9825 ANGLE = 54219.4145 DIHED = 76083.3891 1-4 NB = 25260.3436 1-4 EEL = 341487.7548 VDWAALS = 230177.4211 EELEC = -2880419.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 76446.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644491.2725 EKtot = 488266.9429 EPtot = -2132758.2154 BOND = 20342.6551 ANGLE = 54235.7677 DIHED = 76406.3398 1-4 NB = 25263.3082 1-4 EEL = 341243.2782 VDWAALS = 228922.0222 EELEC = -2879171.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 76447.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644481.3925 EKtot = 487542.6863 EPtot = -2132024.0788 BOND = 20518.9057 ANGLE = 54111.4786 DIHED = 76345.9203 1-4 NB = 25245.5667 1-4 EEL = 341571.6758 VDWAALS = 229942.8316 EELEC = -2879760.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 76448.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644485.3112 EKtot = 487127.4904 EPtot = -2131612.8016 BOND = 20272.1838 ANGLE = 54400.1548 DIHED = 76270.6447 1-4 NB = 25365.1192 1-4 EEL = 341402.8715 VDWAALS = 229276.8493 EELEC = -2878600.6248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 76449.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644490.3393 EKtot = 488080.9968 EPtot = -2132571.3361 BOND = 20337.1205 ANGLE = 54434.6612 DIHED = 76245.5282 1-4 NB = 25295.6417 1-4 EEL = 340999.6132 VDWAALS = 230020.5691 EELEC = -2879904.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 76450.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644488.6981 EKtot = 487773.3403 EPtot = -2132262.0383 BOND = 20404.1468 ANGLE = 53874.5430 DIHED = 76289.9039 1-4 NB = 25235.7569 1-4 EEL = 341540.0469 VDWAALS = 231401.3998 EELEC = -2881007.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 76451.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644489.9795 EKtot = 487385.7425 EPtot = -2131875.7220 BOND = 20512.1736 ANGLE = 54480.4140 DIHED = 76234.2346 1-4 NB = 25365.6465 1-4 EEL = 341268.8282 VDWAALS = 231992.1567 EELEC = -2881729.1755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 76452.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644485.9115 EKtot = 487868.5420 EPtot = -2132354.4536 BOND = 20302.1873 ANGLE = 54288.0338 DIHED = 76229.3953 1-4 NB = 25270.5796 1-4 EEL = 341478.8697 VDWAALS = 230110.8597 EELEC = -2880034.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 76453.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644485.7705 EKtot = 487878.4967 EPtot = -2132364.2671 BOND = 20416.8670 ANGLE = 54172.3826 DIHED = 76248.0653 1-4 NB = 25393.9676 1-4 EEL = 341046.5837 VDWAALS = 231912.7007 EELEC = -2881554.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 76454.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644484.2189 EKtot = 487634.1082 EPtot = -2132118.3271 BOND = 20367.4541 ANGLE = 54418.0583 DIHED = 76268.4084 1-4 NB = 25301.0548 1-4 EEL = 341406.0272 VDWAALS = 231404.9405 EELEC = -2881284.2704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 76455.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644487.7394 EKtot = 488395.7688 EPtot = -2132883.5082 BOND = 20614.8851 ANGLE = 54220.9849 DIHED = 76360.5273 1-4 NB = 25262.1569 1-4 EEL = 341242.2617 VDWAALS = 230473.3705 EELEC = -2881057.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 76456.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644488.5188 EKtot = 488167.9201 EPtot = -2132656.4389 BOND = 20532.9480 ANGLE = 54472.5128 DIHED = 76489.3788 1-4 NB = 25285.4186 1-4 EEL = 341247.1787 VDWAALS = 231906.5274 EELEC = -2882590.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 76457.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644484.0504 EKtot = 488179.9321 EPtot = -2132663.9825 BOND = 20590.9022 ANGLE = 54254.2807 DIHED = 76158.7980 1-4 NB = 25177.2910 1-4 EEL = 341099.1143 VDWAALS = 231074.7857 EELEC = -2881019.1543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 76458.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644484.1288 EKtot = 487862.8910 EPtot = -2132347.0198 BOND = 20444.9793 ANGLE = 54403.9654 DIHED = 76392.7698 1-4 NB = 25210.4513 1-4 EEL = 341298.7797 VDWAALS = 229894.7107 EELEC = -2879992.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 76459.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644486.9613 EKtot = 487167.3418 EPtot = -2131654.3032 BOND = 20600.5102 ANGLE = 54376.8913 DIHED = 76137.3602 1-4 NB = 25226.3233 1-4 EEL = 341330.5083 VDWAALS = 229776.8780 EELEC = -2879102.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 76460.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644486.0814 EKtot = 487522.4070 EPtot = -2132008.4884 BOND = 20521.6373 ANGLE = 54695.2188 DIHED = 76334.4564 1-4 NB = 25241.8316 1-4 EEL = 340944.7856 VDWAALS = 230177.4460 EELEC = -2879923.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 76461.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644489.0732 EKtot = 488129.0651 EPtot = -2132618.1383 BOND = 20528.0597 ANGLE = 54500.4493 DIHED = 76277.9765 1-4 NB = 25296.1098 1-4 EEL = 341308.8786 VDWAALS = 230493.4933 EELEC = -2881023.1056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 76462.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644485.3830 EKtot = 487185.2340 EPtot = -2131670.6170 BOND = 20438.9534 ANGLE = 54756.2576 DIHED = 76344.5493 1-4 NB = 25322.7805 1-4 EEL = 340967.0125 VDWAALS = 230843.8874 EELEC = -2880344.0575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 76463.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644486.5709 EKtot = 487962.8034 EPtot = -2132449.3743 BOND = 20241.9984 ANGLE = 54569.7382 DIHED = 76405.8196 1-4 NB = 25256.7573 1-4 EEL = 341323.2373 VDWAALS = 229395.6011 EELEC = -2879642.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 76464.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644485.7446 EKtot = 488010.6063 EPtot = -2132496.3509 BOND = 20385.3336 ANGLE = 54585.3315 DIHED = 76316.9384 1-4 NB = 25288.0946 1-4 EEL = 341404.8491 VDWAALS = 231081.3908 EELEC = -2881558.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 76465.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644480.4296 EKtot = 487689.5366 EPtot = -2132169.9662 BOND = 20506.6923 ANGLE = 54350.0292 DIHED = 76269.6183 1-4 NB = 25271.5427 1-4 EEL = 341192.9143 VDWAALS = 231005.2181 EELEC = -2880765.9811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 76466.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644482.6536 EKtot = 488066.6906 EPtot = -2132549.3442 BOND = 20648.3289 ANGLE = 54531.5775 DIHED = 76150.8276 1-4 NB = 25255.7232 1-4 EEL = 341394.5232 VDWAALS = 230822.2106 EELEC = -2881352.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 76467.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644493.3412 EKtot = 488052.4431 EPtot = -2132545.7843 BOND = 20320.9909 ANGLE = 54578.6667 DIHED = 76299.8296 1-4 NB = 25196.9287 1-4 EEL = 341029.4962 VDWAALS = 231499.4199 EELEC = -2881471.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 76468.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644490.2961 EKtot = 488194.9586 EPtot = -2132685.2547 BOND = 20524.7751 ANGLE = 54509.1101 DIHED = 76063.3852 1-4 NB = 25208.3374 1-4 EEL = 341082.8596 VDWAALS = 231344.5748 EELEC = -2881418.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 76469.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644486.9829 EKtot = 488009.0620 EPtot = -2132496.0448 BOND = 20318.1355 ANGLE = 54340.6650 DIHED = 76116.1511 1-4 NB = 25323.1832 1-4 EEL = 341649.3143 VDWAALS = 230930.0723 EELEC = -2881173.5662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 76470.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644485.0161 EKtot = 487528.4704 EPtot = -2132013.4866 BOND = 20487.6916 ANGLE = 54491.0805 DIHED = 76139.4207 1-4 NB = 25157.6982 1-4 EEL = 341045.4794 VDWAALS = 229441.9292 EELEC = -2878776.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 76471.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644482.7227 EKtot = 488051.8574 EPtot = -2132534.5801 BOND = 20625.5234 ANGLE = 54351.7419 DIHED = 76165.6977 1-4 NB = 25301.1379 1-4 EEL = 341019.8138 VDWAALS = 230777.1949 EELEC = -2880775.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 76472.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644486.9432 EKtot = 488135.4524 EPtot = -2132622.3956 BOND = 20450.1353 ANGLE = 54791.5547 DIHED = 76285.3581 1-4 NB = 25140.3076 1-4 EEL = 341259.3518 VDWAALS = 230376.2738 EELEC = -2880925.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 76473.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644487.4942 EKtot = 487943.4044 EPtot = -2132430.8986 BOND = 20334.8765 ANGLE = 54528.8386 DIHED = 76231.9640 1-4 NB = 25278.1385 1-4 EEL = 341349.9535 VDWAALS = 230586.9491 EELEC = -2880741.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 76474.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644494.7889 EKtot = 488176.8300 EPtot = -2132671.6189 BOND = 20439.1029 ANGLE = 54183.4569 DIHED = 76168.4947 1-4 NB = 25350.2667 1-4 EEL = 341347.1995 VDWAALS = 232023.6689 EELEC = -2882183.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 76475.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644489.2541 EKtot = 487359.8382 EPtot = -2131849.0923 BOND = 20538.3689 ANGLE = 54111.6973 DIHED = 76227.9997 1-4 NB = 25364.5207 1-4 EEL = 340986.8358 VDWAALS = 230785.0128 EELEC = -2879863.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 76476.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644489.0623 EKtot = 487661.2735 EPtot = -2132150.3358 BOND = 20427.1087 ANGLE = 54303.1501 DIHED = 76135.9873 1-4 NB = 25301.7155 1-4 EEL = 341363.0185 VDWAALS = 229552.5081 EELEC = -2879233.8239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 76477.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644486.2740 EKtot = 487914.7592 EPtot = -2132401.0333 BOND = 20615.7778 ANGLE = 54467.9663 DIHED = 76135.8662 1-4 NB = 25296.9924 1-4 EEL = 341273.4037 VDWAALS = 231634.3355 EELEC = -2881825.3752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 76478.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644486.7272 EKtot = 487258.6473 EPtot = -2131745.3744 BOND = 20593.0734 ANGLE = 54240.5901 DIHED = 76138.2097 1-4 NB = 25318.6736 1-4 EEL = 341295.5123 VDWAALS = 230258.8382 EELEC = -2879590.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 76479.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644490.7269 EKtot = 487880.2481 EPtot = -2132370.9749 BOND = 20675.8106 ANGLE = 54124.0765 DIHED = 76194.9030 1-4 NB = 25279.1691 1-4 EEL = 341204.5709 VDWAALS = 230430.6271 EELEC = -2880280.1320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 76480.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644483.6597 EKtot = 487406.8414 EPtot = -2131890.5010 BOND = 20417.0131 ANGLE = 54592.5063 DIHED = 76167.5402 1-4 NB = 25273.2304 1-4 EEL = 340995.5276 VDWAALS = 231377.4850 EELEC = -2880713.8037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 76481.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644488.6069 EKtot = 488344.4960 EPtot = -2132833.1029 BOND = 20416.7206 ANGLE = 54569.5923 DIHED = 76008.3405 1-4 NB = 25217.5358 1-4 EEL = 341034.8011 VDWAALS = 230512.7741 EELEC = -2880592.8673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 76482.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644489.5524 EKtot = 488022.1493 EPtot = -2132511.7018 BOND = 20198.2615 ANGLE = 54483.3431 DIHED = 76191.5561 1-4 NB = 25313.6352 1-4 EEL = 341288.1354 VDWAALS = 230290.9589 EELEC = -2880277.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 76483.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644478.4446 EKtot = 487937.3921 EPtot = -2132415.8367 BOND = 20562.4524 ANGLE = 54343.5911 DIHED = 76085.1529 1-4 NB = 25157.0083 1-4 EEL = 340994.4863 VDWAALS = 231270.6777 EELEC = -2880829.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 76484.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644485.0667 EKtot = 488244.8046 EPtot = -2132729.8712 BOND = 20435.6927 ANGLE = 54305.4024 DIHED = 76306.0686 1-4 NB = 25282.8467 1-4 EEL = 341333.7110 VDWAALS = 230924.3595 EELEC = -2881317.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 76485.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644483.7437 EKtot = 487758.2796 EPtot = -2132242.0233 BOND = 20575.9376 ANGLE = 54318.6882 DIHED = 76064.2736 1-4 NB = 25357.8564 1-4 EEL = 341394.8979 VDWAALS = 230442.8568 EELEC = -2880396.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 76486.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644484.1694 EKtot = 487504.5807 EPtot = -2131988.7501 BOND = 20586.0883 ANGLE = 54269.3881 DIHED = 76313.7293 1-4 NB = 25272.8719 1-4 EEL = 341363.0477 VDWAALS = 230561.2352 EELEC = -2880355.1106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 76487.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644488.7890 EKtot = 487491.8614 EPtot = -2131980.6504 BOND = 20520.9968 ANGLE = 54205.9049 DIHED = 76379.6752 1-4 NB = 25328.6967 1-4 EEL = 341305.9849 VDWAALS = 229538.3578 EELEC = -2879260.2667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 76488.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644485.4757 EKtot = 487424.0159 EPtot = -2131909.4916 BOND = 20604.9887 ANGLE = 54351.2533 DIHED = 76211.5287 1-4 NB = 25257.0747 1-4 EEL = 341135.6848 VDWAALS = 230281.3571 EELEC = -2879751.3788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 76489.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644487.5754 EKtot = 487809.5463 EPtot = -2132297.1217 BOND = 20374.7757 ANGLE = 54310.3858 DIHED = 76223.5527 1-4 NB = 25354.5711 1-4 EEL = 340890.0923 VDWAALS = 230791.5053 EELEC = -2880242.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 76490.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644492.9573 EKtot = 488290.6007 EPtot = -2132783.5581 BOND = 20557.4543 ANGLE = 54197.3224 DIHED = 75930.4734 1-4 NB = 25294.7385 1-4 EEL = 340965.9622 VDWAALS = 230235.2175 EELEC = -2879964.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 76491.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644488.6914 EKtot = 488271.2251 EPtot = -2132759.9166 BOND = 20406.8208 ANGLE = 54231.8580 DIHED = 76090.9674 1-4 NB = 25256.0646 1-4 EEL = 341028.6541 VDWAALS = 231210.8048 EELEC = -2880985.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 76492.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644488.7586 EKtot = 487530.2736 EPtot = -2132019.0322 BOND = 20408.0697 ANGLE = 54441.3812 DIHED = 76336.2758 1-4 NB = 25305.0294 1-4 EEL = 341276.3199 VDWAALS = 230180.2091 EELEC = -2879966.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 76493.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644483.4125 EKtot = 487876.7493 EPtot = -2132360.1618 BOND = 20286.5236 ANGLE = 54448.7842 DIHED = 76244.4920 1-4 NB = 25209.2653 1-4 EEL = 341276.6342 VDWAALS = 230354.1161 EELEC = -2880179.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 76494.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644490.8589 EKtot = 488073.1363 EPtot = -2132563.9952 BOND = 20449.4688 ANGLE = 54097.2957 DIHED = 76136.4090 1-4 NB = 25254.7137 1-4 EEL = 341190.6790 VDWAALS = 230208.2844 EELEC = -2879900.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 76495.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644485.6433 EKtot = 487268.7736 EPtot = -2131754.4169 BOND = 20501.5274 ANGLE = 54364.7313 DIHED = 76041.0728 1-4 NB = 25367.2330 1-4 EEL = 341136.1414 VDWAALS = 229646.7859 EELEC = -2878811.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 76496.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644489.8709 EKtot = 487655.3758 EPtot = -2132145.2467 BOND = 20436.2158 ANGLE = 54194.9923 DIHED = 76242.5425 1-4 NB = 25317.2726 1-4 EEL = 341284.2904 VDWAALS = 230365.6738 EELEC = -2879986.2342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 76497.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644484.5351 EKtot = 487430.2942 EPtot = -2131914.8292 BOND = 20714.6365 ANGLE = 54008.6614 DIHED = 76061.8956 1-4 NB = 25288.0997 1-4 EEL = 341271.5228 VDWAALS = 230762.0500 EELEC = -2880021.6953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 76498.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644485.4487 EKtot = 487329.2006 EPtot = -2131814.6493 BOND = 20632.5189 ANGLE = 54184.1425 DIHED = 76419.9843 1-4 NB = 25282.1277 1-4 EEL = 341045.9117 VDWAALS = 230472.0991 EELEC = -2879851.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 76499.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644494.2710 EKtot = 487860.3800 EPtot = -2132354.6510 BOND = 20535.2888 ANGLE = 54319.7591 DIHED = 76221.2852 1-4 NB = 25318.4336 1-4 EEL = 341243.2265 VDWAALS = 231964.6345 EELEC = -2881957.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 76500.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644486.6887 EKtot = 488007.8246 EPtot = -2132494.5134 BOND = 20711.6109 ANGLE = 54060.1818 DIHED = 76263.4425 1-4 NB = 25251.7957 1-4 EEL = 341260.8387 VDWAALS = 232027.3474 EELEC = -2882069.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 76501.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644486.0169 EKtot = 487592.6148 EPtot = -2132078.6317 BOND = 20588.0182 ANGLE = 54320.4324 DIHED = 76278.0232 1-4 NB = 25220.6287 1-4 EEL = 341432.1294 VDWAALS = 229843.9570 EELEC = -2879761.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 76502.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644490.2801 EKtot = 487606.8708 EPtot = -2132097.1510 BOND = 20250.8635 ANGLE = 54429.0409 DIHED = 76269.3170 1-4 NB = 25274.7515 1-4 EEL = 341204.5182 VDWAALS = 230205.1218 EELEC = -2879730.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 76503.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644484.1880 EKtot = 486822.0868 EPtot = -2131306.2749 BOND = 20638.9534 ANGLE = 54274.6258 DIHED = 76287.0752 1-4 NB = 25193.8070 1-4 EEL = 341254.6266 VDWAALS = 230480.0305 EELEC = -2879435.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 76504.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644486.8033 EKtot = 487420.1295 EPtot = -2131906.9328 BOND = 20421.5069 ANGLE = 54499.5983 DIHED = 76163.9478 1-4 NB = 25166.6889 1-4 EEL = 341208.1864 VDWAALS = 230982.6726 EELEC = -2880349.5337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 76505.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644486.6658 EKtot = 488017.2637 EPtot = -2132503.9295 BOND = 20451.4043 ANGLE = 54462.9298 DIHED = 76097.0351 1-4 NB = 25207.7839 1-4 EEL = 341297.4869 VDWAALS = 231511.2553 EELEC = -2881531.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 76506.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644487.6406 EKtot = 488375.0522 EPtot = -2132862.6928 BOND = 20491.4751 ANGLE = 54387.0522 DIHED = 76152.7205 1-4 NB = 25227.9976 1-4 EEL = 341201.1462 VDWAALS = 230516.3987 EELEC = -2880839.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 76507.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644486.3985 EKtot = 487887.0169 EPtot = -2132373.4154 BOND = 20283.1561 ANGLE = 54280.3595 DIHED = 76342.5010 1-4 NB = 25230.0332 1-4 EEL = 341344.1786 VDWAALS = 230500.0282 EELEC = -2880353.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 76508.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644491.8722 EKtot = 488030.8857 EPtot = -2132522.7579 BOND = 20221.2649 ANGLE = 54348.3464 DIHED = 76092.7900 1-4 NB = 25209.1460 1-4 EEL = 340969.2614 VDWAALS = 230380.9366 EELEC = -2879744.5032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 76509.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644489.6104 EKtot = 487680.4653 EPtot = -2132170.0757 BOND = 20567.3391 ANGLE = 54094.8981 DIHED = 76296.8949 1-4 NB = 25205.0222 1-4 EEL = 341006.2510 VDWAALS = 231634.4197 EELEC = -2880974.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 76510.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644486.4418 EKtot = 487562.0394 EPtot = -2132048.4812 BOND = 20465.0085 ANGLE = 54282.9650 DIHED = 76226.4351 1-4 NB = 25257.9021 1-4 EEL = 341097.4146 VDWAALS = 231584.4279 EELEC = -2880962.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 76511.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644485.9678 EKtot = 487685.5044 EPtot = -2132171.4722 BOND = 20549.2713 ANGLE = 54357.0015 DIHED = 76168.5360 1-4 NB = 25086.4158 1-4 EEL = 341127.5447 VDWAALS = 229458.1099 EELEC = -2878918.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 76512.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644483.3907 EKtot = 488182.5583 EPtot = -2132665.9490 BOND = 20292.1154 ANGLE = 54557.9905 DIHED = 76218.9716 1-4 NB = 25205.5786 1-4 EEL = 340876.7989 VDWAALS = 230452.2328 EELEC = -2880269.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 76513.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644490.5791 EKtot = 488333.9401 EPtot = -2132824.5192 BOND = 20437.4486 ANGLE = 53849.3910 DIHED = 76343.8502 1-4 NB = 25267.6493 1-4 EEL = 341063.9685 VDWAALS = 231354.6824 EELEC = -2881141.5092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 76514.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644486.9019 EKtot = 487369.7878 EPtot = -2131856.6897 BOND = 20458.1495 ANGLE = 53811.4661 DIHED = 76217.2655 1-4 NB = 25263.4135 1-4 EEL = 341382.0408 VDWAALS = 230792.9382 EELEC = -2879781.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 76515.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644485.0079 EKtot = 487683.4480 EPtot = -2132168.4559 BOND = 20363.5315 ANGLE = 54445.7905 DIHED = 76393.7230 1-4 NB = 25246.9465 1-4 EEL = 341038.0831 VDWAALS = 231875.4729 EELEC = -2881532.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 76516.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644485.8154 EKtot = 487672.3327 EPtot = -2132158.1481 BOND = 20446.4250 ANGLE = 54309.4867 DIHED = 76162.6560 1-4 NB = 25251.6426 1-4 EEL = 341459.2436 VDWAALS = 229794.9379 EELEC = -2879582.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 76517.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644486.2863 EKtot = 487718.5124 EPtot = -2132204.7987 BOND = 20419.7666 ANGLE = 54341.6761 DIHED = 76142.0830 1-4 NB = 25157.0038 1-4 EEL = 341282.0278 VDWAALS = 230374.8775 EELEC = -2879922.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 76518.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644484.1521 EKtot = 487802.5254 EPtot = -2132286.6775 BOND = 20385.5952 ANGLE = 54023.2335 DIHED = 76191.3447 1-4 NB = 25402.3053 1-4 EEL = 341234.4646 VDWAALS = 230204.3867 EELEC = -2879728.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 76519.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644485.6550 EKtot = 487869.4418 EPtot = -2132355.0967 BOND = 20334.2321 ANGLE = 54594.2572 DIHED = 76156.0300 1-4 NB = 25335.9153 1-4 EEL = 341288.9859 VDWAALS = 231119.8996 EELEC = -2881184.4168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 76520.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644481.7337 EKtot = 487818.0614 EPtot = -2132299.7951 BOND = 20434.0200 ANGLE = 54364.4032 DIHED = 76136.2317 1-4 NB = 25161.1321 1-4 EEL = 341124.7406 VDWAALS = 230489.1663 EELEC = -2880009.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 76521.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644493.3721 EKtot = 488028.3378 EPtot = -2132521.7098 BOND = 20480.9516 ANGLE = 54394.0802 DIHED = 76426.5879 1-4 NB = 25291.4049 1-4 EEL = 340861.0796 VDWAALS = 231032.0559 EELEC = -2881007.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 76522.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644483.6326 EKtot = 487176.3664 EPtot = -2131659.9990 BOND = 20430.0399 ANGLE = 54362.6090 DIHED = 76235.4381 1-4 NB = 25253.0880 1-4 EEL = 341133.8068 VDWAALS = 230856.0728 EELEC = -2879931.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 76523.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644479.4501 EKtot = 488216.3719 EPtot = -2132695.8220 BOND = 20379.4094 ANGLE = 54433.7587 DIHED = 76265.8515 1-4 NB = 25282.1944 1-4 EEL = 341204.1626 VDWAALS = 231055.8696 EELEC = -2881317.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 76524.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644482.5198 EKtot = 487675.8383 EPtot = -2132158.3581 BOND = 20279.2842 ANGLE = 54238.2059 DIHED = 76179.2587 1-4 NB = 25295.6782 1-4 EEL = 341437.1973 VDWAALS = 229687.6532 EELEC = -2879275.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 76525.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644483.9875 EKtot = 487778.6982 EPtot = -2132262.6857 BOND = 20639.8755 ANGLE = 54279.2189 DIHED = 76075.9396 1-4 NB = 25220.8927 1-4 EEL = 341061.6709 VDWAALS = 230852.7549 EELEC = -2880393.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 76526.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644480.9001 EKtot = 486884.2156 EPtot = -2131365.1158 BOND = 20301.5243 ANGLE = 54677.3829 DIHED = 76149.2219 1-4 NB = 25225.4868 1-4 EEL = 341395.9713 VDWAALS = 230017.0115 EELEC = -2879131.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 76527.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644478.7106 EKtot = 487317.6794 EPtot = -2131796.3899 BOND = 20572.5239 ANGLE = 54392.8798 DIHED = 76231.7861 1-4 NB = 25261.5505 1-4 EEL = 341183.3544 VDWAALS = 231381.6074 EELEC = -2880820.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 76528.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644480.7086 EKtot = 487806.3930 EPtot = -2132287.1016 BOND = 20493.7233 ANGLE = 54393.0236 DIHED = 76245.9399 1-4 NB = 25235.8842 1-4 EEL = 341301.3737 VDWAALS = 232382.7208 EELEC = -2882339.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 76529.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644483.8453 EKtot = 487609.4495 EPtot = -2132093.2949 BOND = 20574.1805 ANGLE = 54051.5633 DIHED = 76080.6718 1-4 NB = 25355.5992 1-4 EEL = 341420.9339 VDWAALS = 230854.7815 EELEC = -2880431.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 76530.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644479.2018 EKtot = 488250.2465 EPtot = -2132729.4483 BOND = 20456.9798 ANGLE = 54333.2064 DIHED = 76158.2586 1-4 NB = 25336.4363 1-4 EEL = 341280.0769 VDWAALS = 231197.1966 EELEC = -2881491.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 76531.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644483.1094 EKtot = 487560.4440 EPtot = -2132043.5533 BOND = 20596.7148 ANGLE = 54485.6224 DIHED = 76155.7598 1-4 NB = 25152.8745 1-4 EEL = 341056.3289 VDWAALS = 231127.7436 EELEC = -2880618.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 76532.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644477.6169 EKtot = 487297.6116 EPtot = -2131775.2285 BOND = 20381.2656 ANGLE = 54597.5643 DIHED = 76098.8064 1-4 NB = 25235.2598 1-4 EEL = 341049.9846 VDWAALS = 231139.8294 EELEC = -2880277.9387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 76533.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644483.7498 EKtot = 487938.7089 EPtot = -2132422.4587 BOND = 20339.7171 ANGLE = 54336.4346 DIHED = 76080.5844 1-4 NB = 25340.0517 1-4 EEL = 341297.6986 VDWAALS = 231220.7853 EELEC = -2881037.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 76534.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644478.7979 EKtot = 487444.6153 EPtot = -2131923.4132 BOND = 20544.0381 ANGLE = 54662.6212 DIHED = 76105.0673 1-4 NB = 25187.4015 1-4 EEL = 341333.0597 VDWAALS = 230454.9577 EELEC = -2880210.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 76535.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644480.7284 EKtot = 487636.3902 EPtot = -2132117.1186 BOND = 20436.7342 ANGLE = 54488.0068 DIHED = 76115.4620 1-4 NB = 25213.4066 1-4 EEL = 341190.6576 VDWAALS = 229410.4604 EELEC = -2878971.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 76536.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644476.7570 EKtot = 487698.7453 EPtot = -2132175.5023 BOND = 20452.2876 ANGLE = 54203.8458 DIHED = 76236.1745 1-4 NB = 25263.5799 1-4 EEL = 341627.8906 VDWAALS = 231441.7722 EELEC = -2881401.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 76537.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644480.6196 EKtot = 487821.1640 EPtot = -2132301.7837 BOND = 20458.5043 ANGLE = 54489.2482 DIHED = 76209.6579 1-4 NB = 25277.8089 1-4 EEL = 341369.9879 VDWAALS = 229867.8373 EELEC = -2879974.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 76538.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644487.4533 EKtot = 488284.9519 EPtot = -2132772.4052 BOND = 20299.2442 ANGLE = 54268.8647 DIHED = 76338.9341 1-4 NB = 25385.2426 1-4 EEL = 341344.2021 VDWAALS = 229790.7337 EELEC = -2880199.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 76539.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644476.7600 EKtot = 487962.3850 EPtot = -2132439.1450 BOND = 20402.5385 ANGLE = 54691.6530 DIHED = 76222.9335 1-4 NB = 25278.5639 1-4 EEL = 341037.7930 VDWAALS = 231286.0867 EELEC = -2881358.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 76540.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644483.0266 EKtot = 487602.9427 EPtot = -2132085.9693 BOND = 20428.6567 ANGLE = 54221.6361 DIHED = 76202.0736 1-4 NB = 25295.8275 1-4 EEL = 341497.7656 VDWAALS = 231855.4515 EELEC = -2881587.3804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 76541.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644484.9749 EKtot = 487648.4982 EPtot = -2132133.4731 BOND = 20527.7186 ANGLE = 54400.4957 DIHED = 76138.5356 1-4 NB = 25149.4881 1-4 EEL = 341275.7862 VDWAALS = 229920.7588 EELEC = -2879546.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 76542.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644483.8611 EKtot = 487907.2195 EPtot = -2132391.0806 BOND = 20354.5292 ANGLE = 54730.8884 DIHED = 76235.4244 1-4 NB = 25360.6144 1-4 EEL = 341442.1597 VDWAALS = 230109.2782 EELEC = -2880623.9748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 76543.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644485.3087 EKtot = 487739.3706 EPtot = -2132224.6793 BOND = 20390.6871 ANGLE = 54591.3937 DIHED = 76288.8651 1-4 NB = 25178.2289 1-4 EEL = 341177.3656 VDWAALS = 231749.8818 EELEC = -2881601.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 76544.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644489.0739 EKtot = 487658.5304 EPtot = -2132147.6043 BOND = 20288.7688 ANGLE = 54405.6143 DIHED = 76291.7594 1-4 NB = 25360.5286 1-4 EEL = 341418.3831 VDWAALS = 231189.4579 EELEC = -2881102.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 76545.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644483.8574 EKtot = 488040.3573 EPtot = -2132524.2148 BOND = 20428.0218 ANGLE = 54333.8793 DIHED = 76263.5375 1-4 NB = 25289.4030 1-4 EEL = 341063.3369 VDWAALS = 229787.7792 EELEC = -2879690.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 76546.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644484.2690 EKtot = 488588.4554 EPtot = -2133072.7244 BOND = 20664.6814 ANGLE = 54175.6292 DIHED = 76211.5225 1-4 NB = 25222.4761 1-4 EEL = 341313.4075 VDWAALS = 230022.1435 EELEC = -2880682.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 76547.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644482.1758 EKtot = 487774.6539 EPtot = -2132256.8296 BOND = 20482.3585 ANGLE = 54193.9069 DIHED = 76224.4505 1-4 NB = 25248.6111 1-4 EEL = 341303.8767 VDWAALS = 231095.6277 EELEC = -2880805.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 76548.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644482.9421 EKtot = 487652.6322 EPtot = -2132135.5743 BOND = 20698.1421 ANGLE = 54247.2242 DIHED = 76283.4649 1-4 NB = 25370.3122 1-4 EEL = 341184.5069 VDWAALS = 231159.9541 EELEC = -2881079.1788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 76549.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644483.1263 EKtot = 488209.5799 EPtot = -2132692.7062 BOND = 20398.8766 ANGLE = 54429.9466 DIHED = 76257.0374 1-4 NB = 25260.1699 1-4 EEL = 341115.5521 VDWAALS = 231570.8482 EELEC = -2881725.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 76550.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644485.4523 EKtot = 487169.9369 EPtot = -2131655.3892 BOND = 20501.6376 ANGLE = 54406.5517 DIHED = 76117.7720 1-4 NB = 25236.7377 1-4 EEL = 340980.1908 VDWAALS = 230473.9759 EELEC = -2879372.2549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 76551.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644479.6836 EKtot = 487473.7122 EPtot = -2131953.3958 BOND = 20493.8295 ANGLE = 54436.1093 DIHED = 76328.6819 1-4 NB = 25264.4820 1-4 EEL = 341115.2348 VDWAALS = 229757.6147 EELEC = -2879349.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 76552.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644481.3238 EKtot = 488234.0491 EPtot = -2132715.3729 BOND = 20325.2709 ANGLE = 54301.2970 DIHED = 76166.0757 1-4 NB = 25271.2902 1-4 EEL = 341186.0571 VDWAALS = 232007.9649 EELEC = -2881973.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 76553.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644480.1317 EKtot = 487415.6249 EPtot = -2131895.7566 BOND = 20487.2692 ANGLE = 54528.4686 DIHED = 76176.1708 1-4 NB = 25323.7422 1-4 EEL = 341009.7105 VDWAALS = 229957.8820 EELEC = -2879379.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 76554.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644477.0058 EKtot = 487386.4116 EPtot = -2131863.4173 BOND = 20346.0263 ANGLE = 54381.1424 DIHED = 76289.3928 1-4 NB = 25396.5699 1-4 EEL = 341663.8734 VDWAALS = 230450.9779 EELEC = -2880391.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 76555.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644481.9797 EKtot = 487824.5364 EPtot = -2132306.5161 BOND = 20385.9012 ANGLE = 54233.9034 DIHED = 76211.7434 1-4 NB = 25311.6281 1-4 EEL = 340888.1343 VDWAALS = 230759.9127 EELEC = -2880097.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 76556.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644483.2511 EKtot = 487933.4647 EPtot = -2132416.7157 BOND = 20482.8524 ANGLE = 54276.6071 DIHED = 76351.5869 1-4 NB = 25185.4062 1-4 EEL = 341340.6347 VDWAALS = 231084.4766 EELEC = -2881138.2795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 76557.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644480.3009 EKtot = 487783.6980 EPtot = -2132263.9990 BOND = 20492.4665 ANGLE = 54404.3245 DIHED = 76278.6082 1-4 NB = 25254.6563 1-4 EEL = 340954.5711 VDWAALS = 231134.4300 EELEC = -2880783.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 76558.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644478.6405 EKtot = 488743.3364 EPtot = -2133221.9769 BOND = 20437.1029 ANGLE = 54406.2305 DIHED = 76177.2591 1-4 NB = 25290.4763 1-4 EEL = 341190.6728 VDWAALS = 232232.5733 EELEC = -2882956.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 76559.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644489.0623 EKtot = 488696.6504 EPtot = -2133185.7127 BOND = 20393.3128 ANGLE = 54305.9134 DIHED = 76284.6116 1-4 NB = 25211.8511 1-4 EEL = 341002.5774 VDWAALS = 230412.6699 EELEC = -2880796.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 76560.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644479.3753 EKtot = 487685.4569 EPtot = -2132164.8322 BOND = 20456.0508 ANGLE = 54238.9877 DIHED = 76154.5711 1-4 NB = 25280.8373 1-4 EEL = 341341.9563 VDWAALS = 231697.6665 EELEC = -2881334.9018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 76561.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644480.6572 EKtot = 488029.0144 EPtot = -2132509.6716 BOND = 20620.2118 ANGLE = 54250.6618 DIHED = 76259.7775 1-4 NB = 25206.1741 1-4 EEL = 341259.4830 VDWAALS = 230730.9125 EELEC = -2880836.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 76562.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644480.7678 EKtot = 487906.0673 EPtot = -2132386.8352 BOND = 20449.4690 ANGLE = 54438.7806 DIHED = 76173.6952 1-4 NB = 25194.6793 1-4 EEL = 341094.5226 VDWAALS = 230773.4820 EELEC = -2880511.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 76563.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644476.7111 EKtot = 487369.6416 EPtot = -2131846.3527 BOND = 20526.5155 ANGLE = 54355.0051 DIHED = 76255.6403 1-4 NB = 25415.6922 1-4 EEL = 341227.2235 VDWAALS = 230896.2666 EELEC = -2880522.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 76564.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644479.4901 EKtot = 487739.3447 EPtot = -2132218.8348 BOND = 20545.5150 ANGLE = 54373.2605 DIHED = 76252.0986 1-4 NB = 25211.0215 1-4 EEL = 340985.8752 VDWAALS = 230765.2841 EELEC = -2880351.8895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 76565.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644478.8166 EKtot = 487496.7349 EPtot = -2131975.5515 BOND = 20367.1938 ANGLE = 54343.3065 DIHED = 76118.5571 1-4 NB = 25353.9573 1-4 EEL = 341426.7231 VDWAALS = 231804.3142 EELEC = -2881389.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 76566.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644476.7281 EKtot = 488171.1472 EPtot = -2132647.8753 BOND = 20472.2236 ANGLE = 54379.7777 DIHED = 76294.0008 1-4 NB = 25249.8839 1-4 EEL = 340881.2128 VDWAALS = 230502.0480 EELEC = -2880427.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 76567.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644480.1644 EKtot = 486973.5902 EPtot = -2131453.7546 BOND = 20524.5967 ANGLE = 54223.8335 DIHED = 76188.1647 1-4 NB = 25256.1092 1-4 EEL = 341364.2728 VDWAALS = 231491.5396 EELEC = -2880502.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 76568.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644484.7609 EKtot = 487630.4374 EPtot = -2132115.1984 BOND = 20433.7422 ANGLE = 54121.8292 DIHED = 76302.5059 1-4 NB = 25282.6251 1-4 EEL = 341114.2356 VDWAALS = 229324.3281 EELEC = -2878694.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 76569.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644486.5171 EKtot = 487946.9026 EPtot = -2132433.4197 BOND = 20454.0900 ANGLE = 54414.0128 DIHED = 76238.9474 1-4 NB = 25338.9346 1-4 EEL = 341395.0985 VDWAALS = 230729.9777 EELEC = -2881004.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 76570.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644481.4936 EKtot = 488028.4643 EPtot = -2132509.9579 BOND = 20451.1660 ANGLE = 54385.2199 DIHED = 76313.5753 1-4 NB = 25302.5133 1-4 EEL = 341418.0226 VDWAALS = 231240.2496 EELEC = -2881620.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 76571.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644482.3448 EKtot = 487247.2843 EPtot = -2131729.6292 BOND = 20451.3295 ANGLE = 54510.6254 DIHED = 76182.1598 1-4 NB = 25347.1261 1-4 EEL = 341320.2843 VDWAALS = 230733.6129 EELEC = -2880274.7672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 76572.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644485.8812 EKtot = 488799.2594 EPtot = -2133285.1405 BOND = 20530.1482 ANGLE = 54038.3052 DIHED = 76263.2166 1-4 NB = 25268.3180 1-4 EEL = 341253.7692 VDWAALS = 230373.6124 EELEC = -2881012.5100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 76573.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644483.9886 EKtot = 487417.8338 EPtot = -2131901.8223 BOND = 20554.1537 ANGLE = 54264.4468 DIHED = 76328.4206 1-4 NB = 25262.0912 1-4 EEL = 341272.6553 VDWAALS = 230337.0042 EELEC = -2879920.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 76574.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644483.8428 EKtot = 487543.0426 EPtot = -2132026.8854 BOND = 20516.8173 ANGLE = 54426.4837 DIHED = 76323.3740 1-4 NB = 25193.6177 1-4 EEL = 341080.9247 VDWAALS = 230542.1842 EELEC = -2880110.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 76575.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644485.8746 EKtot = 487990.4462 EPtot = -2132476.3208 BOND = 20361.8842 ANGLE = 54407.7295 DIHED = 76338.1953 1-4 NB = 25273.3438 1-4 EEL = 341249.6308 VDWAALS = 229968.6834 EELEC = -2880075.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 76576.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644483.0971 EKtot = 487606.4127 EPtot = -2132089.5098 BOND = 20495.2991 ANGLE = 54303.7543 DIHED = 76325.7663 1-4 NB = 25147.8544 1-4 EEL = 341114.4790 VDWAALS = 231003.7372 EELEC = -2880480.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 76577.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644485.4928 EKtot = 487822.5989 EPtot = -2132308.0917 BOND = 20596.3537 ANGLE = 54014.5902 DIHED = 76262.0524 1-4 NB = 25176.9924 1-4 EEL = 341230.8981 VDWAALS = 231551.6317 EELEC = -2881140.6103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 76578.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644488.6716 EKtot = 487702.9157 EPtot = -2132191.5873 BOND = 20327.3865 ANGLE = 54198.9756 DIHED = 76252.9402 1-4 NB = 25284.6185 1-4 EEL = 341089.0685 VDWAALS = 230364.5797 EELEC = -2879709.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 76579.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644478.4950 EKtot = 487209.8159 EPtot = -2131688.3109 BOND = 20412.9863 ANGLE = 54273.7638 DIHED = 76193.4002 1-4 NB = 25376.5717 1-4 EEL = 341264.0472 VDWAALS = 230119.3425 EELEC = -2879328.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 76580.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644480.4497 EKtot = 487689.2355 EPtot = -2132169.6852 BOND = 20383.5023 ANGLE = 54342.9553 DIHED = 76338.6069 1-4 NB = 25375.3461 1-4 EEL = 341505.7319 VDWAALS = 230602.9140 EELEC = -2880718.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 76581.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644484.0073 EKtot = 488567.0328 EPtot = -2133051.0402 BOND = 20547.9343 ANGLE = 54129.0978 DIHED = 76306.2095 1-4 NB = 25228.1091 1-4 EEL = 341213.6002 VDWAALS = 229487.9169 EELEC = -2879963.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 76582.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644475.2412 EKtot = 487563.1057 EPtot = -2132038.3470 BOND = 20715.1146 ANGLE = 54623.0160 DIHED = 76356.4289 1-4 NB = 25181.4869 1-4 EEL = 340993.5032 VDWAALS = 231777.2839 EELEC = -2881685.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 76583.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644482.9177 EKtot = 488213.2345 EPtot = -2132696.1522 BOND = 20436.4417 ANGLE = 54336.2123 DIHED = 76190.1349 1-4 NB = 25299.9982 1-4 EEL = 341289.3958 VDWAALS = 231114.8442 EELEC = -2881363.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 76584.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644480.0549 EKtot = 488224.5922 EPtot = -2132704.6471 BOND = 20475.0129 ANGLE = 54036.0473 DIHED = 76074.9815 1-4 NB = 25297.8038 1-4 EEL = 341118.2162 VDWAALS = 231176.9007 EELEC = -2880883.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 76585.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644478.5281 EKtot = 487357.2154 EPtot = -2131835.7435 BOND = 20443.5549 ANGLE = 54433.9421 DIHED = 76451.5112 1-4 NB = 25369.3357 1-4 EEL = 341399.1512 VDWAALS = 229732.4190 EELEC = -2879665.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 76586.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644477.7973 EKtot = 487794.6751 EPtot = -2132272.4724 BOND = 20441.1647 ANGLE = 54395.3116 DIHED = 76394.1669 1-4 NB = 25251.5369 1-4 EEL = 341381.3303 VDWAALS = 230665.7477 EELEC = -2880801.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 76587.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644480.9979 EKtot = 488070.4633 EPtot = -2132551.4612 BOND = 20470.0871 ANGLE = 54138.7907 DIHED = 76396.3049 1-4 NB = 25233.6592 1-4 EEL = 341205.2709 VDWAALS = 230865.5960 EELEC = -2880861.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 76588.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644485.3416 EKtot = 487901.1565 EPtot = -2132386.4981 BOND = 20477.6085 ANGLE = 54186.6621 DIHED = 76237.7720 1-4 NB = 25326.6331 1-4 EEL = 341176.2358 VDWAALS = 231402.3558 EELEC = -2881193.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 76589.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644482.0005 EKtot = 487520.8652 EPtot = -2132002.8657 BOND = 20317.7539 ANGLE = 54414.6124 DIHED = 76173.2849 1-4 NB = 25273.7938 1-4 EEL = 341161.6341 VDWAALS = 229615.4457 EELEC = -2878959.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 76590.000 TEMP(K) = 318.03 PRESS = 0.0 Etot = -1644481.6534 EKtot = 486495.5058 EPtot = -2130977.1592 BOND = 20456.5551 ANGLE = 54317.0974 DIHED = 76036.1415 1-4 NB = 25257.5109 1-4 EEL = 341031.1555 VDWAALS = 230941.8103 EELEC = -2879017.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 76591.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644483.7862 EKtot = 487931.7564 EPtot = -2132415.5427 BOND = 20428.1612 ANGLE = 54179.1785 DIHED = 76186.2719 1-4 NB = 25329.8848 1-4 EEL = 341261.8887 VDWAALS = 230389.7061 EELEC = -2880190.6339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 76592.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644486.8120 EKtot = 487773.2807 EPtot = -2132260.0927 BOND = 20489.5321 ANGLE = 54127.9614 DIHED = 75871.9630 1-4 NB = 25302.0437 1-4 EEL = 341372.6095 VDWAALS = 230892.8095 EELEC = -2880317.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 76593.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644482.9689 EKtot = 488383.5040 EPtot = -2132866.4729 BOND = 20505.5777 ANGLE = 54409.9747 DIHED = 76085.5973 1-4 NB = 25210.9399 1-4 EEL = 341186.8572 VDWAALS = 231040.6196 EELEC = -2881306.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 76594.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644486.4357 EKtot = 487567.9318 EPtot = -2132054.3675 BOND = 20606.1042 ANGLE = 54264.5955 DIHED = 76359.3177 1-4 NB = 25189.6059 1-4 EEL = 340913.4641 VDWAALS = 231003.3805 EELEC = -2880390.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 76595.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644480.6472 EKtot = 487680.7023 EPtot = -2132161.3495 BOND = 20550.3046 ANGLE = 54606.8889 DIHED = 76211.4244 1-4 NB = 25207.4692 1-4 EEL = 341251.3921 VDWAALS = 231050.5026 EELEC = -2881039.3313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 76596.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644478.4371 EKtot = 488429.0879 EPtot = -2132907.5251 BOND = 20549.3358 ANGLE = 54253.3283 DIHED = 76264.0406 1-4 NB = 25302.8922 1-4 EEL = 341447.3093 VDWAALS = 230973.0237 EELEC = -2881697.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 76597.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644484.2024 EKtot = 488129.4454 EPtot = -2132613.6478 BOND = 20547.8195 ANGLE = 54354.4372 DIHED = 76202.7925 1-4 NB = 25205.3511 1-4 EEL = 341107.0778 VDWAALS = 230323.4331 EELEC = -2880354.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 76598.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644483.4640 EKtot = 487895.8922 EPtot = -2132379.3562 BOND = 20647.1902 ANGLE = 54430.5893 DIHED = 76264.5448 1-4 NB = 25195.9695 1-4 EEL = 341148.1344 VDWAALS = 230627.8250 EELEC = -2880693.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 76599.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644477.8072 EKtot = 487872.1343 EPtot = -2132349.9414 BOND = 20692.6585 ANGLE = 54455.5809 DIHED = 76099.6507 1-4 NB = 25128.2022 1-4 EEL = 341234.7626 VDWAALS = 230061.8280 EELEC = -2880022.6244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 76600.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644483.2788 EKtot = 488452.7358 EPtot = -2132936.0146 BOND = 20315.7905 ANGLE = 54269.0490 DIHED = 76374.4528 1-4 NB = 25358.1126 1-4 EEL = 341248.4150 VDWAALS = 229606.8416 EELEC = -2880108.6761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 76601.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644480.2100 EKtot = 488130.2421 EPtot = -2132610.4520 BOND = 20619.7563 ANGLE = 54332.8044 DIHED = 76200.4849 1-4 NB = 25233.9329 1-4 EEL = 341204.5695 VDWAALS = 230899.9936 EELEC = -2881101.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 76602.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644484.5422 EKtot = 488123.5739 EPtot = -2132608.1161 BOND = 20424.7332 ANGLE = 54272.7907 DIHED = 76006.3390 1-4 NB = 25261.8386 1-4 EEL = 341429.7491 VDWAALS = 231336.2456 EELEC = -2881339.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 76603.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644482.6739 EKtot = 487840.1710 EPtot = -2132322.8450 BOND = 20506.0473 ANGLE = 54486.8326 DIHED = 76309.0411 1-4 NB = 25257.2969 1-4 EEL = 341168.4946 VDWAALS = 231051.6404 EELEC = -2881102.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 76604.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644482.3865 EKtot = 487694.9478 EPtot = -2132177.3343 BOND = 20555.3132 ANGLE = 54500.1954 DIHED = 76193.7099 1-4 NB = 25179.1570 1-4 EEL = 341234.5231 VDWAALS = 230954.1573 EELEC = -2880794.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 76605.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644487.3846 EKtot = 488276.0390 EPtot = -2132763.4236 BOND = 20363.8314 ANGLE = 54277.4672 DIHED = 76241.6002 1-4 NB = 25259.5484 1-4 EEL = 341126.5335 VDWAALS = 230404.5943 EELEC = -2880436.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 76606.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644483.1852 EKtot = 487993.9907 EPtot = -2132477.1759 BOND = 20480.5460 ANGLE = 54456.2389 DIHED = 76165.4951 1-4 NB = 25180.2316 1-4 EEL = 341199.3913 VDWAALS = 231745.2462 EELEC = -2881704.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 76607.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644480.8003 EKtot = 487734.0714 EPtot = -2132214.8717 BOND = 20680.1478 ANGLE = 54386.9696 DIHED = 76234.2011 1-4 NB = 25153.8686 1-4 EEL = 341288.5813 VDWAALS = 231577.5999 EELEC = -2881536.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 76608.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644476.0223 EKtot = 487569.5283 EPtot = -2132045.5506 BOND = 20530.9271 ANGLE = 54173.8496 DIHED = 76257.1495 1-4 NB = 25365.2867 1-4 EEL = 341473.1270 VDWAALS = 230188.1308 EELEC = -2880034.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 76609.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644479.0648 EKtot = 488330.3698 EPtot = -2132809.4347 BOND = 20521.5423 ANGLE = 54133.4237 DIHED = 76353.3567 1-4 NB = 25330.5569 1-4 EEL = 341353.5434 VDWAALS = 229523.1491 EELEC = -2880025.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 76610.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644478.3646 EKtot = 487714.6338 EPtot = -2132192.9984 BOND = 20377.9192 ANGLE = 54444.4604 DIHED = 76195.0708 1-4 NB = 25253.9113 1-4 EEL = 341325.3328 VDWAALS = 230092.2593 EELEC = -2879881.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 76611.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644483.9399 EKtot = 487353.0305 EPtot = -2131836.9704 BOND = 20435.5579 ANGLE = 54342.1392 DIHED = 76304.6214 1-4 NB = 25284.9812 1-4 EEL = 341184.3505 VDWAALS = 230533.8008 EELEC = -2879922.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 76612.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644486.9046 EKtot = 487890.1175 EPtot = -2132377.0221 BOND = 20297.0131 ANGLE = 53954.5179 DIHED = 76281.0190 1-4 NB = 25432.4114 1-4 EEL = 341474.8951 VDWAALS = 231425.5298 EELEC = -2881242.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 76613.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644483.7738 EKtot = 487807.8532 EPtot = -2132291.6270 BOND = 20364.4363 ANGLE = 54390.0792 DIHED = 76387.7038 1-4 NB = 25305.5532 1-4 EEL = 340990.9542 VDWAALS = 230882.6578 EELEC = -2880613.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 76614.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644487.8449 EKtot = 487685.9799 EPtot = -2132173.8248 BOND = 20329.7153 ANGLE = 54337.8944 DIHED = 76285.5979 1-4 NB = 25273.0204 1-4 EEL = 341288.4398 VDWAALS = 231414.8812 EELEC = -2881103.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 76615.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644484.7809 EKtot = 487186.9793 EPtot = -2131671.7602 BOND = 20333.3116 ANGLE = 54209.2723 DIHED = 76280.6203 1-4 NB = 25321.2640 1-4 EEL = 341124.5116 VDWAALS = 231325.2751 EELEC = -2880266.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 76616.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644481.8418 EKtot = 487284.1393 EPtot = -2131765.9811 BOND = 20550.0151 ANGLE = 54402.9149 DIHED = 76406.3575 1-4 NB = 25298.7268 1-4 EEL = 341163.7073 VDWAALS = 230449.4944 EELEC = -2880037.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 76617.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644483.8371 EKtot = 488231.1744 EPtot = -2132715.0114 BOND = 20240.6748 ANGLE = 54356.1138 DIHED = 76212.9353 1-4 NB = 25183.7600 1-4 EEL = 341295.8639 VDWAALS = 231760.5977 EELEC = -2881764.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 76618.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644482.8636 EKtot = 488483.0212 EPtot = -2132965.8848 BOND = 20622.7281 ANGLE = 53917.5304 DIHED = 76274.3759 1-4 NB = 25374.0828 1-4 EEL = 341288.6984 VDWAALS = 230806.5290 EELEC = -2881249.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 76619.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644487.8502 EKtot = 487334.3383 EPtot = -2131822.1885 BOND = 20349.9223 ANGLE = 54147.0001 DIHED = 76237.5882 1-4 NB = 25312.9324 1-4 EEL = 341314.5786 VDWAALS = 231279.4004 EELEC = -2880463.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 76620.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644484.1239 EKtot = 487831.9624 EPtot = -2132316.0863 BOND = 20387.3425 ANGLE = 54219.7595 DIHED = 76129.7703 1-4 NB = 25353.9835 1-4 EEL = 341573.5890 VDWAALS = 231322.2613 EELEC = -2881302.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 76621.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644483.5192 EKtot = 488166.0274 EPtot = -2132649.5466 BOND = 20624.9746 ANGLE = 54215.1869 DIHED = 76207.0358 1-4 NB = 25229.8319 1-4 EEL = 341229.2582 VDWAALS = 231029.1943 EELEC = -2881185.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 76622.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644482.5950 EKtot = 487338.0656 EPtot = -2131820.6606 BOND = 20621.3716 ANGLE = 54202.8710 DIHED = 76439.6511 1-4 NB = 25283.8735 1-4 EEL = 341343.2062 VDWAALS = 228481.6446 EELEC = -2878193.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 76623.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644483.9033 EKtot = 487799.7682 EPtot = -2132283.6715 BOND = 20503.2838 ANGLE = 54296.6292 DIHED = 76388.0364 1-4 NB = 25233.6111 1-4 EEL = 341321.2717 VDWAALS = 229101.9592 EELEC = -2879128.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 76624.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644483.3240 EKtot = 487540.3786 EPtot = -2132023.7025 BOND = 20538.2899 ANGLE = 54154.2646 DIHED = 76165.6590 1-4 NB = 25251.2088 1-4 EEL = 341502.3695 VDWAALS = 230358.3125 EELEC = -2879993.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 76625.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644482.5777 EKtot = 488093.5990 EPtot = -2132576.1767 BOND = 20459.3529 ANGLE = 54251.7311 DIHED = 76277.2015 1-4 NB = 25275.0548 1-4 EEL = 341246.9561 VDWAALS = 231203.8136 EELEC = -2881290.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 76626.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644483.5961 EKtot = 488035.9174 EPtot = -2132519.5134 BOND = 20461.4713 ANGLE = 54168.2910 DIHED = 76050.8014 1-4 NB = 25451.2925 1-4 EEL = 341350.0212 VDWAALS = 230022.3528 EELEC = -2880023.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 76627.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644479.6496 EKtot = 487617.2971 EPtot = -2132096.9467 BOND = 20418.5017 ANGLE = 54384.8372 DIHED = 76142.1248 1-4 NB = 25279.5546 1-4 EEL = 341048.0022 VDWAALS = 230619.9383 EELEC = -2879989.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 76628.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644480.1846 EKtot = 487761.0834 EPtot = -2132241.2680 BOND = 20324.4152 ANGLE = 54369.8367 DIHED = 76236.7280 1-4 NB = 25380.5466 1-4 EEL = 341144.7724 VDWAALS = 229915.9071 EELEC = -2879613.4740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 76629.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644481.7300 EKtot = 488103.7434 EPtot = -2132585.4733 BOND = 20381.2190 ANGLE = 54366.3189 DIHED = 76081.6467 1-4 NB = 25274.6916 1-4 EEL = 341363.4655 VDWAALS = 230978.5004 EELEC = -2881031.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 76630.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644481.2226 EKtot = 488033.5062 EPtot = -2132514.7288 BOND = 20453.9156 ANGLE = 54243.4694 DIHED = 76152.1007 1-4 NB = 25332.9295 1-4 EEL = 341149.4081 VDWAALS = 230559.7750 EELEC = -2880406.3269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 76631.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644486.0621 EKtot = 487755.3554 EPtot = -2132241.4175 BOND = 20440.7540 ANGLE = 54242.0825 DIHED = 76147.4706 1-4 NB = 25409.5329 1-4 EEL = 341298.7174 VDWAALS = 230749.8340 EELEC = -2880529.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 76632.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644480.3362 EKtot = 487547.6670 EPtot = -2132028.0032 BOND = 20598.7428 ANGLE = 54404.5076 DIHED = 76176.9991 1-4 NB = 25319.8806 1-4 EEL = 341156.8098 VDWAALS = 231754.1733 EELEC = -2881439.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 76633.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644483.0369 EKtot = 487944.5474 EPtot = -2132427.5843 BOND = 20090.9797 ANGLE = 54625.5935 DIHED = 76226.0461 1-4 NB = 25267.1836 1-4 EEL = 341523.7153 VDWAALS = 230781.9337 EELEC = -2880943.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 76634.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644486.7307 EKtot = 487276.9870 EPtot = -2131763.7177 BOND = 20346.3524 ANGLE = 54522.9438 DIHED = 76394.8453 1-4 NB = 25239.4959 1-4 EEL = 341324.1296 VDWAALS = 231003.3367 EELEC = -2880594.8214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 76635.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644483.8455 EKtot = 487861.4260 EPtot = -2132345.2715 BOND = 20672.4082 ANGLE = 54206.9032 DIHED = 76310.5693 1-4 NB = 25247.5375 1-4 EEL = 341198.9790 VDWAALS = 230325.4047 EELEC = -2880307.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 76636.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644480.4772 EKtot = 488150.4238 EPtot = -2132630.9010 BOND = 20392.2704 ANGLE = 54364.1694 DIHED = 76036.0862 1-4 NB = 25289.2426 1-4 EEL = 341446.6317 VDWAALS = 231601.8883 EELEC = -2881761.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 76637.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644476.9987 EKtot = 487637.3166 EPtot = -2132114.3153 BOND = 20591.8395 ANGLE = 54407.1185 DIHED = 76104.9659 1-4 NB = 25254.0558 1-4 EEL = 341211.5784 VDWAALS = 230927.2668 EELEC = -2880611.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 76638.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644481.0782 EKtot = 488130.2589 EPtot = -2132611.3371 BOND = 20501.5961 ANGLE = 54254.0072 DIHED = 76247.1149 1-4 NB = 25285.0903 1-4 EEL = 341178.4816 VDWAALS = 231494.4494 EELEC = -2881572.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 76639.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644486.1449 EKtot = 487901.2489 EPtot = -2132387.3938 BOND = 20605.4966 ANGLE = 54178.1626 DIHED = 76255.4698 1-4 NB = 25280.3837 1-4 EEL = 341551.5741 VDWAALS = 231660.8689 EELEC = -2881919.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 76640.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644483.9918 EKtot = 487182.9534 EPtot = -2131666.9452 BOND = 20434.0056 ANGLE = 54483.9334 DIHED = 76280.5214 1-4 NB = 25267.5268 1-4 EEL = 341205.2625 VDWAALS = 231294.1805 EELEC = -2880632.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 76641.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644480.3259 EKtot = 487487.3479 EPtot = -2131967.6738 BOND = 20479.3498 ANGLE = 54268.4126 DIHED = 76176.2590 1-4 NB = 25309.8764 1-4 EEL = 341341.0308 VDWAALS = 230826.4742 EELEC = -2880369.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 76642.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644479.7470 EKtot = 487256.2018 EPtot = -2131735.9488 BOND = 20388.4456 ANGLE = 54397.0366 DIHED = 76087.4193 1-4 NB = 25227.0985 1-4 EEL = 341273.0949 VDWAALS = 231417.8961 EELEC = -2880526.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 76643.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644484.0048 EKtot = 487510.4526 EPtot = -2131994.4574 BOND = 20440.3164 ANGLE = 54161.5622 DIHED = 76294.1413 1-4 NB = 25189.6538 1-4 EEL = 341010.6955 VDWAALS = 230297.5767 EELEC = -2879388.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 76644.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644481.6630 EKtot = 487679.3375 EPtot = -2132161.0004 BOND = 20325.3795 ANGLE = 54541.9720 DIHED = 76284.9242 1-4 NB = 25347.4215 1-4 EEL = 341177.0026 VDWAALS = 231216.5977 EELEC = -2881054.2979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 76645.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644475.2039 EKtot = 487525.5055 EPtot = -2132000.7094 BOND = 20517.6329 ANGLE = 53973.1689 DIHED = 76220.9872 1-4 NB = 25327.1825 1-4 EEL = 341441.9928 VDWAALS = 229901.2702 EELEC = -2879382.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 76646.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644479.5993 EKtot = 487779.3928 EPtot = -2132258.9921 BOND = 20289.8096 ANGLE = 54460.3120 DIHED = 76270.2627 1-4 NB = 25297.4501 1-4 EEL = 341205.1225 VDWAALS = 230002.4003 EELEC = -2879784.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 76647.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644482.8686 EKtot = 487998.0115 EPtot = -2132480.8800 BOND = 20454.9559 ANGLE = 54023.7317 DIHED = 76120.8845 1-4 NB = 25257.6026 1-4 EEL = 341288.0356 VDWAALS = 230310.5678 EELEC = -2879936.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 76648.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644487.6501 EKtot = 488149.7392 EPtot = -2132637.3893 BOND = 20417.1779 ANGLE = 54280.2527 DIHED = 76262.5683 1-4 NB = 25244.5795 1-4 EEL = 341172.0984 VDWAALS = 231756.7776 EELEC = -2881770.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 76649.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644479.7798 EKtot = 487504.0407 EPtot = -2131983.8205 BOND = 20332.2271 ANGLE = 54542.4817 DIHED = 76266.3077 1-4 NB = 25249.5225 1-4 EEL = 341520.9651 VDWAALS = 230744.3971 EELEC = -2880639.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 76650.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644483.9184 EKtot = 488276.4956 EPtot = -2132760.4140 BOND = 20584.8006 ANGLE = 54230.2667 DIHED = 76248.1172 1-4 NB = 25260.7046 1-4 EEL = 341319.8503 VDWAALS = 230731.7427 EELEC = -2881135.8962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 76651.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644479.3127 EKtot = 488033.5221 EPtot = -2132512.8348 BOND = 20527.8888 ANGLE = 54387.2492 DIHED = 76268.3118 1-4 NB = 25201.7619 1-4 EEL = 341499.6969 VDWAALS = 230825.0878 EELEC = -2881222.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 76652.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644479.7731 EKtot = 487507.7626 EPtot = -2131987.5358 BOND = 20403.7792 ANGLE = 54475.8213 DIHED = 76336.1278 1-4 NB = 25301.7321 1-4 EEL = 341397.4302 VDWAALS = 231622.0288 EELEC = -2881524.4551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 76653.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644480.9536 EKtot = 487678.7359 EPtot = -2132159.6895 BOND = 20480.4962 ANGLE = 54109.6946 DIHED = 76367.6419 1-4 NB = 25310.0342 1-4 EEL = 341458.4746 VDWAALS = 232230.6428 EELEC = -2882116.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 76654.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644480.4802 EKtot = 487200.7306 EPtot = -2131681.2108 BOND = 20509.9520 ANGLE = 54110.4587 DIHED = 76165.3971 1-4 NB = 25408.2029 1-4 EEL = 341454.0518 VDWAALS = 230559.0920 EELEC = -2879888.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 76655.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644484.0809 EKtot = 488740.9306 EPtot = -2133225.0115 BOND = 20393.8786 ANGLE = 54666.4612 DIHED = 76210.4820 1-4 NB = 25182.2916 1-4 EEL = 341296.4048 VDWAALS = 230881.8954 EELEC = -2881856.4252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 76656.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644479.5850 EKtot = 487699.1475 EPtot = -2132178.7325 BOND = 20515.5555 ANGLE = 54384.9584 DIHED = 76193.8686 1-4 NB = 25227.8293 1-4 EEL = 341301.8255 VDWAALS = 230074.7492 EELEC = -2879877.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 76657.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644484.8962 EKtot = 488707.6076 EPtot = -2133192.5038 BOND = 20479.8014 ANGLE = 54308.5529 DIHED = 76142.5817 1-4 NB = 25229.9149 1-4 EEL = 341354.8915 VDWAALS = 230600.3624 EELEC = -2881308.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 76658.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644481.6671 EKtot = 487870.8836 EPtot = -2132352.5507 BOND = 20593.7118 ANGLE = 54219.5029 DIHED = 76357.8532 1-4 NB = 25275.8930 1-4 EEL = 341470.2234 VDWAALS = 230206.2769 EELEC = -2880476.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 76659.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644484.9107 EKtot = 487871.1739 EPtot = -2132356.0846 BOND = 20552.6246 ANGLE = 54171.4899 DIHED = 76212.6376 1-4 NB = 25201.3927 1-4 EEL = 341178.9159 VDWAALS = 231097.4904 EELEC = -2880770.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 76660.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644483.3412 EKtot = 487492.2726 EPtot = -2131975.6138 BOND = 20564.3656 ANGLE = 54047.1205 DIHED = 76116.5358 1-4 NB = 25215.8960 1-4 EEL = 341391.3985 VDWAALS = 231310.5607 EELEC = -2880621.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 76661.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644474.2532 EKtot = 486989.8312 EPtot = -2131464.0844 BOND = 20582.7806 ANGLE = 54518.5604 DIHED = 76192.2863 1-4 NB = 25125.6955 1-4 EEL = 341425.3056 VDWAALS = 229916.0713 EELEC = -2879224.7840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 76662.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644481.3327 EKtot = 487630.9307 EPtot = -2132112.2634 BOND = 20359.1474 ANGLE = 54280.1219 DIHED = 76193.5765 1-4 NB = 25456.8498 1-4 EEL = 341744.6603 VDWAALS = 230696.2229 EELEC = -2880842.8421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 76663.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644481.3658 EKtot = 487687.7244 EPtot = -2132169.0902 BOND = 20482.3264 ANGLE = 54433.9645 DIHED = 76322.6585 1-4 NB = 25260.2243 1-4 EEL = 341126.4427 VDWAALS = 231691.3902 EELEC = -2881486.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 76664.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644483.4034 EKtot = 487559.1063 EPtot = -2132042.5097 BOND = 20315.7923 ANGLE = 54418.8252 DIHED = 76136.0214 1-4 NB = 25435.7032 1-4 EEL = 341682.9185 VDWAALS = 230982.7298 EELEC = -2881014.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 76665.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644481.6527 EKtot = 487934.7247 EPtot = -2132416.3774 BOND = 20430.6293 ANGLE = 54632.0628 DIHED = 76430.7735 1-4 NB = 25241.0333 1-4 EEL = 341021.2060 VDWAALS = 231435.6152 EELEC = -2881607.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 76666.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644480.2309 EKtot = 487145.8943 EPtot = -2131626.1251 BOND = 20526.5670 ANGLE = 54488.6419 DIHED = 76143.3546 1-4 NB = 25314.7561 1-4 EEL = 341339.5511 VDWAALS = 230678.9453 EELEC = -2880117.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 76667.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644478.9943 EKtot = 487878.1040 EPtot = -2132357.0983 BOND = 20579.7382 ANGLE = 54664.2050 DIHED = 76232.8092 1-4 NB = 25249.9900 1-4 EEL = 341243.0844 VDWAALS = 230388.7648 EELEC = -2880715.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 76668.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644475.7276 EKtot = 487098.4476 EPtot = -2131574.1752 BOND = 20420.6433 ANGLE = 54446.8924 DIHED = 76428.2038 1-4 NB = 25371.8894 1-4 EEL = 341470.8037 VDWAALS = 230989.1241 EELEC = -2880701.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 76669.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644478.8180 EKtot = 487416.5437 EPtot = -2131895.3617 BOND = 20465.0099 ANGLE = 54312.9011 DIHED = 76111.9778 1-4 NB = 25348.3355 1-4 EEL = 341307.2550 VDWAALS = 230660.4124 EELEC = -2880101.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 76670.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644475.3102 EKtot = 487431.5462 EPtot = -2131906.8564 BOND = 20554.5252 ANGLE = 54476.3250 DIHED = 76177.5325 1-4 NB = 25232.9069 1-4 EEL = 341202.9839 VDWAALS = 229823.0299 EELEC = -2879374.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 76671.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644473.9723 EKtot = 487426.2899 EPtot = -2131900.2622 BOND = 20548.5936 ANGLE = 54575.2813 DIHED = 76304.2261 1-4 NB = 25100.9414 1-4 EEL = 341238.9375 VDWAALS = 231990.7160 EELEC = -2881658.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 76672.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644480.4038 EKtot = 487374.0795 EPtot = -2131854.4833 BOND = 20437.6230 ANGLE = 54440.0606 DIHED = 76296.6879 1-4 NB = 25271.7993 1-4 EEL = 341417.7666 VDWAALS = 230741.9065 EELEC = -2880460.3273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 76673.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644485.6781 EKtot = 487336.0006 EPtot = -2131821.6786 BOND = 20324.0578 ANGLE = 54494.5533 DIHED = 76379.1284 1-4 NB = 25265.7945 1-4 EEL = 341225.4698 VDWAALS = 229367.5333 EELEC = -2878878.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 76674.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644479.5455 EKtot = 487849.3770 EPtot = -2132328.9226 BOND = 20585.1183 ANGLE = 54415.9643 DIHED = 76151.8549 1-4 NB = 25192.9658 1-4 EEL = 341302.7849 VDWAALS = 231591.2347 EELEC = -2881568.8455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 76675.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644487.0211 EKtot = 487816.2598 EPtot = -2132303.2810 BOND = 20484.2468 ANGLE = 54528.3225 DIHED = 76418.1119 1-4 NB = 25287.2554 1-4 EEL = 341161.7537 VDWAALS = 229429.5508 EELEC = -2879612.5221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 76676.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644480.2127 EKtot = 487694.9590 EPtot = -2132175.1717 BOND = 20396.7071 ANGLE = 54499.7613 DIHED = 76326.4415 1-4 NB = 25183.1527 1-4 EEL = 341177.8704 VDWAALS = 229511.8221 EELEC = -2879270.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 76677.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644482.8991 EKtot = 487640.4168 EPtot = -2132123.3160 BOND = 20484.1606 ANGLE = 54505.7082 DIHED = 76189.3127 1-4 NB = 25255.3700 1-4 EEL = 341102.8530 VDWAALS = 230158.6584 EELEC = -2879819.3788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 76678.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644477.2341 EKtot = 487903.5369 EPtot = -2132380.7710 BOND = 20544.0751 ANGLE = 54452.1802 DIHED = 76376.6304 1-4 NB = 25210.8484 1-4 EEL = 341267.4841 VDWAALS = 230095.9817 EELEC = -2880327.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 76679.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644482.1202 EKtot = 488144.0307 EPtot = -2132626.1509 BOND = 20577.3963 ANGLE = 54496.6008 DIHED = 76254.4320 1-4 NB = 25243.1286 1-4 EEL = 341151.0177 VDWAALS = 230869.9993 EELEC = -2881218.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 76680.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644479.3816 EKtot = 487983.4350 EPtot = -2132462.8166 BOND = 20506.3791 ANGLE = 54548.3215 DIHED = 76250.9419 1-4 NB = 25307.5227 1-4 EEL = 341510.8918 VDWAALS = 232249.4769 EELEC = -2882836.3505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 76681.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644473.4695 EKtot = 487326.8154 EPtot = -2131800.2849 BOND = 20631.4015 ANGLE = 54728.4059 DIHED = 76254.0822 1-4 NB = 25258.6694 1-4 EEL = 341178.5889 VDWAALS = 229480.1573 EELEC = -2879331.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 76682.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644483.8241 EKtot = 487915.3655 EPtot = -2132399.1896 BOND = 20366.9270 ANGLE = 54453.6501 DIHED = 76291.8272 1-4 NB = 25248.2178 1-4 EEL = 341416.0729 VDWAALS = 230107.5875 EELEC = -2880283.4720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 76683.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644480.1089 EKtot = 487162.6072 EPtot = -2131642.7161 BOND = 20538.6187 ANGLE = 54588.2010 DIHED = 76411.4952 1-4 NB = 25184.0645 1-4 EEL = 341091.1602 VDWAALS = 230643.2831 EELEC = -2880099.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 76684.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644482.2613 EKtot = 487941.6937 EPtot = -2132423.9549 BOND = 20441.9764 ANGLE = 54524.8928 DIHED = 76251.6947 1-4 NB = 25215.5979 1-4 EEL = 341252.3423 VDWAALS = 230918.8687 EELEC = -2881029.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 76685.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644479.7374 EKtot = 487865.1337 EPtot = -2132344.8711 BOND = 20681.5544 ANGLE = 54295.2142 DIHED = 76377.9178 1-4 NB = 25155.7627 1-4 EEL = 340948.3261 VDWAALS = 231540.2375 EELEC = -2881343.8837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 76686.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644482.0505 EKtot = 487895.4337 EPtot = -2132377.4842 BOND = 20591.3636 ANGLE = 54243.0498 DIHED = 76262.9835 1-4 NB = 25357.0143 1-4 EEL = 341197.9302 VDWAALS = 231742.2334 EELEC = -2881772.0590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 76687.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644483.7096 EKtot = 487306.9544 EPtot = -2131790.6640 BOND = 20548.5555 ANGLE = 54247.6534 DIHED = 76254.4761 1-4 NB = 25300.9021 1-4 EEL = 341395.8721 VDWAALS = 229563.2882 EELEC = -2879101.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 76688.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644482.4880 EKtot = 488663.3863 EPtot = -2133145.8743 BOND = 20580.1808 ANGLE = 54255.1495 DIHED = 75947.9285 1-4 NB = 25221.8756 1-4 EEL = 341242.4492 VDWAALS = 230998.9046 EELEC = -2881392.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 76689.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644480.3144 EKtot = 487243.2066 EPtot = -2131723.5210 BOND = 20569.4695 ANGLE = 54166.4620 DIHED = 76164.8769 1-4 NB = 25278.9088 1-4 EEL = 341241.7514 VDWAALS = 231290.1913 EELEC = -2880435.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 76690.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644478.8023 EKtot = 488005.4212 EPtot = -2132484.2235 BOND = 20594.1201 ANGLE = 54655.7139 DIHED = 76378.5852 1-4 NB = 25142.0991 1-4 EEL = 341349.4545 VDWAALS = 230371.2721 EELEC = -2880975.4684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 76691.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644479.8934 EKtot = 487619.8191 EPtot = -2132099.7125 BOND = 20645.9290 ANGLE = 54398.6386 DIHED = 76231.1759 1-4 NB = 25284.3844 1-4 EEL = 341140.1321 VDWAALS = 230312.1300 EELEC = -2880112.1024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 76692.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644477.7647 EKtot = 486898.5031 EPtot = -2131376.2679 BOND = 20625.1888 ANGLE = 54591.3313 DIHED = 76348.5257 1-4 NB = 25117.7839 1-4 EEL = 341386.5596 VDWAALS = 231040.2334 EELEC = -2880485.8905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 76693.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644481.6775 EKtot = 487660.8399 EPtot = -2132142.5174 BOND = 20450.3963 ANGLE = 54502.9422 DIHED = 76259.0290 1-4 NB = 25224.8351 1-4 EEL = 340954.7538 VDWAALS = 232010.0470 EELEC = -2881544.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 76694.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644479.2342 EKtot = 488659.3317 EPtot = -2133138.5660 BOND = 20464.4533 ANGLE = 54462.6796 DIHED = 76161.9126 1-4 NB = 25271.5809 1-4 EEL = 341379.7051 VDWAALS = 230534.0394 EELEC = -2881412.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 76695.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644482.4565 EKtot = 487508.4917 EPtot = -2131990.9482 BOND = 20486.4539 ANGLE = 54436.8225 DIHED = 76140.1020 1-4 NB = 25346.0884 1-4 EEL = 341249.1804 VDWAALS = 230511.7271 EELEC = -2880161.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 76696.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644479.1954 EKtot = 487585.1061 EPtot = -2132064.3015 BOND = 20455.0230 ANGLE = 54455.8236 DIHED = 76217.9415 1-4 NB = 25403.7610 1-4 EEL = 341522.4050 VDWAALS = 230656.6266 EELEC = -2880775.8822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 76697.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644480.3054 EKtot = 488263.7333 EPtot = -2132744.0387 BOND = 20608.0825 ANGLE = 54176.9744 DIHED = 76229.3270 1-4 NB = 25274.6044 1-4 EEL = 341175.9819 VDWAALS = 230757.7090 EELEC = -2880966.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 76698.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644478.6781 EKtot = 487738.7179 EPtot = -2132217.3960 BOND = 20576.7563 ANGLE = 54502.1690 DIHED = 76079.9560 1-4 NB = 25238.8998 1-4 EEL = 340964.9937 VDWAALS = 230884.6267 EELEC = -2880464.7975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 76699.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644478.7022 EKtot = 486889.8174 EPtot = -2131368.5196 BOND = 20613.8709 ANGLE = 54419.8643 DIHED = 76113.0968 1-4 NB = 25263.1347 1-4 EEL = 341278.3717 VDWAALS = 230550.8325 EELEC = -2879607.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 76700.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644489.5066 EKtot = 488792.9608 EPtot = -2133282.4674 BOND = 20375.9015 ANGLE = 54228.1225 DIHED = 76045.8747 1-4 NB = 25323.9783 1-4 EEL = 341551.6192 VDWAALS = 229553.5563 EELEC = -2880361.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 76701.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644482.4792 EKtot = 487922.4291 EPtot = -2132404.9082 BOND = 20626.7342 ANGLE = 54590.0458 DIHED = 76318.8586 1-4 NB = 25308.7656 1-4 EEL = 341399.8417 VDWAALS = 231915.7828 EELEC = -2882564.9371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 76702.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644483.1822 EKtot = 487923.3238 EPtot = -2132406.5060 BOND = 20569.9884 ANGLE = 54354.7649 DIHED = 76260.2104 1-4 NB = 25276.8831 1-4 EEL = 341280.0361 VDWAALS = 229934.6503 EELEC = -2880083.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 76703.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644485.1977 EKtot = 488549.0352 EPtot = -2133034.2329 BOND = 20420.6042 ANGLE = 54242.5303 DIHED = 76137.3049 1-4 NB = 25399.4910 1-4 EEL = 341421.2284 VDWAALS = 231021.2245 EELEC = -2881676.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 76704.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644488.2537 EKtot = 487601.7629 EPtot = -2132090.0166 BOND = 20513.8556 ANGLE = 54314.6428 DIHED = 76304.2454 1-4 NB = 25266.4176 1-4 EEL = 341183.1512 VDWAALS = 230829.7540 EELEC = -2880502.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 76705.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644484.3883 EKtot = 487648.2106 EPtot = -2132132.5989 BOND = 20312.8167 ANGLE = 54098.7501 DIHED = 76221.2065 1-4 NB = 25302.1551 1-4 EEL = 341190.5755 VDWAALS = 231052.0412 EELEC = -2880310.1440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 76706.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644483.0735 EKtot = 487588.3972 EPtot = -2132071.4707 BOND = 20720.4941 ANGLE = 53960.8583 DIHED = 76432.0025 1-4 NB = 25215.6358 1-4 EEL = 341130.1319 VDWAALS = 229778.3989 EELEC = -2879308.9922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 76707.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644476.0018 EKtot = 488102.7633 EPtot = -2132578.7651 BOND = 20496.1452 ANGLE = 54383.8277 DIHED = 76399.4223 1-4 NB = 25271.9343 1-4 EEL = 341398.1535 VDWAALS = 229946.3530 EELEC = -2880474.6010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 76708.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644475.0531 EKtot = 487219.8720 EPtot = -2131694.9251 BOND = 20431.9798 ANGLE = 54626.0389 DIHED = 76159.0705 1-4 NB = 25390.4255 1-4 EEL = 341367.9690 VDWAALS = 230527.8460 EELEC = -2880198.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 76709.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644484.6197 EKtot = 487728.6970 EPtot = -2132213.3167 BOND = 20472.4540 ANGLE = 54134.5171 DIHED = 76413.4039 1-4 NB = 25120.2728 1-4 EEL = 341013.7140 VDWAALS = 230811.3902 EELEC = -2880179.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 76710.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644478.4915 EKtot = 487080.7736 EPtot = -2131559.2651 BOND = 20319.1818 ANGLE = 54558.7806 DIHED = 76203.4995 1-4 NB = 25280.7551 1-4 EEL = 341388.8136 VDWAALS = 230584.9914 EELEC = -2879895.2870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 76711.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644485.9214 EKtot = 487206.5403 EPtot = -2131692.4617 BOND = 20428.1840 ANGLE = 54088.8871 DIHED = 76344.0004 1-4 NB = 25332.4767 1-4 EEL = 341349.1800 VDWAALS = 230948.4576 EELEC = -2880183.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 76712.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644483.5564 EKtot = 487911.4221 EPtot = -2132394.9785 BOND = 20524.7045 ANGLE = 54323.7372 DIHED = 76236.3821 1-4 NB = 25217.9368 1-4 EEL = 341150.6037 VDWAALS = 230768.7359 EELEC = -2880617.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 76713.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644483.7208 EKtot = 488339.8780 EPtot = -2132823.5988 BOND = 20503.1799 ANGLE = 54071.6139 DIHED = 76258.0100 1-4 NB = 25243.5890 1-4 EEL = 341255.1517 VDWAALS = 230837.7888 EELEC = -2880992.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 76714.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644476.8914 EKtot = 487463.6496 EPtot = -2131940.5410 BOND = 20436.4188 ANGLE = 54238.6371 DIHED = 76112.2162 1-4 NB = 25234.8183 1-4 EEL = 341307.1983 VDWAALS = 230751.2493 EELEC = -2880021.0789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 76715.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644474.6641 EKtot = 487209.8412 EPtot = -2131684.5053 BOND = 20713.2357 ANGLE = 54335.2521 DIHED = 76137.9628 1-4 NB = 25179.1477 1-4 EEL = 341193.3282 VDWAALS = 230820.1136 EELEC = -2880063.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 76716.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644477.0609 EKtot = 487976.2251 EPtot = -2132453.2860 BOND = 20516.3321 ANGLE = 54477.5612 DIHED = 76051.7604 1-4 NB = 25303.0118 1-4 EEL = 341449.2919 VDWAALS = 229824.3248 EELEC = -2880075.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 76717.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644475.2215 EKtot = 487643.1230 EPtot = -2132118.3444 BOND = 20503.1449 ANGLE = 54212.9002 DIHED = 76173.0790 1-4 NB = 25199.6445 1-4 EEL = 341241.9824 VDWAALS = 230299.6462 EELEC = -2879748.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 76718.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644478.8844 EKtot = 488044.3974 EPtot = -2132523.2818 BOND = 20486.8601 ANGLE = 54532.4888 DIHED = 76185.7140 1-4 NB = 25254.2959 1-4 EEL = 341459.6699 VDWAALS = 232275.9860 EELEC = -2882718.2964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 76719.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644481.7478 EKtot = 488227.7423 EPtot = -2132709.4901 BOND = 20578.9470 ANGLE = 54212.1704 DIHED = 76345.3684 1-4 NB = 25251.6652 1-4 EEL = 341451.0625 VDWAALS = 231455.5420 EELEC = -2882004.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 76720.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644480.2828 EKtot = 487378.9238 EPtot = -2131859.2066 BOND = 20477.6323 ANGLE = 54668.7102 DIHED = 76196.8810 1-4 NB = 25154.1903 1-4 EEL = 341321.7055 VDWAALS = 229977.0694 EELEC = -2879655.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 76721.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644479.6665 EKtot = 487147.8089 EPtot = -2131627.4754 BOND = 20590.2264 ANGLE = 54662.6324 DIHED = 76141.0104 1-4 NB = 25197.6831 1-4 EEL = 341419.1657 VDWAALS = 230371.6451 EELEC = -2880009.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 76722.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644486.6589 EKtot = 488047.5348 EPtot = -2132534.1937 BOND = 20474.6749 ANGLE = 54602.2051 DIHED = 76208.5924 1-4 NB = 25274.7112 1-4 EEL = 341338.2591 VDWAALS = 230718.4733 EELEC = -2881151.1097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 76723.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644478.8728 EKtot = 487500.0166 EPtot = -2131978.8894 BOND = 20682.2014 ANGLE = 54600.0666 DIHED = 76164.0240 1-4 NB = 25305.5529 1-4 EEL = 341482.3066 VDWAALS = 230860.4667 EELEC = -2881073.5075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 76724.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644474.3327 EKtot = 487101.9353 EPtot = -2131576.2680 BOND = 20755.8690 ANGLE = 54663.4335 DIHED = 76234.8917 1-4 NB = 25395.9551 1-4 EEL = 341482.2782 VDWAALS = 231119.7613 EELEC = -2881228.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 76725.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644477.4575 EKtot = 488232.7499 EPtot = -2132710.2074 BOND = 20508.0798 ANGLE = 54542.0824 DIHED = 76112.1143 1-4 NB = 25140.2532 1-4 EEL = 341427.3975 VDWAALS = 230720.6066 EELEC = -2881160.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 76726.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644475.5072 EKtot = 487974.2253 EPtot = -2132449.7324 BOND = 20323.2087 ANGLE = 54498.8136 DIHED = 76134.9574 1-4 NB = 25174.0422 1-4 EEL = 341341.3277 VDWAALS = 230987.7698 EELEC = -2880909.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 76727.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644476.4258 EKtot = 488459.0673 EPtot = -2132935.4931 BOND = 20798.1831 ANGLE = 54437.9554 DIHED = 76200.2530 1-4 NB = 25151.6087 1-4 EEL = 341356.3035 VDWAALS = 231641.8116 EELEC = -2882521.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 76728.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644482.4080 EKtot = 487722.0531 EPtot = -2132204.4610 BOND = 20435.6613 ANGLE = 54626.4010 DIHED = 76176.6895 1-4 NB = 25296.1216 1-4 EEL = 341296.9489 VDWAALS = 230619.7917 EELEC = -2880656.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 76729.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644481.7546 EKtot = 487758.7077 EPtot = -2132240.4622 BOND = 20400.0206 ANGLE = 54338.5305 DIHED = 76113.0612 1-4 NB = 25297.6172 1-4 EEL = 341399.1110 VDWAALS = 230396.7905 EELEC = -2880185.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 76730.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644486.6126 EKtot = 487644.2859 EPtot = -2132130.8984 BOND = 20210.5343 ANGLE = 54463.8575 DIHED = 76166.4308 1-4 NB = 25329.5361 1-4 EEL = 341312.8894 VDWAALS = 231171.9601 EELEC = -2880786.1068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 76731.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644482.3923 EKtot = 487645.4251 EPtot = -2132127.8174 BOND = 20383.8515 ANGLE = 54549.2212 DIHED = 76206.7181 1-4 NB = 25366.5193 1-4 EEL = 341443.0543 VDWAALS = 231817.7387 EELEC = -2881894.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 76732.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644484.1899 EKtot = 487681.8282 EPtot = -2132166.0180 BOND = 20481.2991 ANGLE = 54638.4294 DIHED = 76253.6420 1-4 NB = 25374.6668 1-4 EEL = 341431.7025 VDWAALS = 231040.7003 EELEC = -2881386.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 76733.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644486.3260 EKtot = 488263.3302 EPtot = -2132749.6562 BOND = 20471.5371 ANGLE = 54206.6532 DIHED = 76363.8385 1-4 NB = 25277.6354 1-4 EEL = 341295.8800 VDWAALS = 231590.8745 EELEC = -2881956.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 76734.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644481.5451 EKtot = 487999.7465 EPtot = -2132481.2916 BOND = 20520.2420 ANGLE = 54627.0014 DIHED = 76336.1259 1-4 NB = 25263.0611 1-4 EEL = 341374.7308 VDWAALS = 230934.2120 EELEC = -2881536.6647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 76735.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644481.9142 EKtot = 487701.7108 EPtot = -2132183.6250 BOND = 20570.6948 ANGLE = 54582.9882 DIHED = 76120.6360 1-4 NB = 25194.2873 1-4 EEL = 341228.7627 VDWAALS = 230891.6525 EELEC = -2880772.6465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 76736.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644472.9256 EKtot = 487655.9076 EPtot = -2132128.8332 BOND = 20653.2902 ANGLE = 54624.2136 DIHED = 76342.4840 1-4 NB = 25280.5359 1-4 EEL = 341347.5953 VDWAALS = 230823.7409 EELEC = -2881200.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 76737.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644479.7556 EKtot = 487883.5159 EPtot = -2132363.2715 BOND = 20533.7453 ANGLE = 54568.8587 DIHED = 76213.1583 1-4 NB = 25351.0676 1-4 EEL = 341181.9002 VDWAALS = 231561.5513 EELEC = -2881773.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 76738.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644476.6331 EKtot = 487927.6575 EPtot = -2132404.2906 BOND = 20541.1574 ANGLE = 54445.2042 DIHED = 76316.7721 1-4 NB = 25300.6589 1-4 EEL = 341160.1874 VDWAALS = 229337.3506 EELEC = -2879505.6212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 76739.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644479.2348 EKtot = 487178.5163 EPtot = -2131657.7511 BOND = 20488.9699 ANGLE = 54091.9339 DIHED = 76133.7196 1-4 NB = 25397.9840 1-4 EEL = 341344.5792 VDWAALS = 230293.6033 EELEC = -2879408.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 76740.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644480.6563 EKtot = 487931.8399 EPtot = -2132412.4962 BOND = 20604.2817 ANGLE = 54224.2595 DIHED = 76344.5693 1-4 NB = 25257.2501 1-4 EEL = 341527.7979 VDWAALS = 230691.5409 EELEC = -2881062.1958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 76741.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644482.2460 EKtot = 487744.2866 EPtot = -2132226.5326 BOND = 20401.3297 ANGLE = 54326.3513 DIHED = 76273.6049 1-4 NB = 25118.0031 1-4 EEL = 341089.0788 VDWAALS = 231680.0917 EELEC = -2881114.9920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 76742.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644479.8334 EKtot = 488286.3027 EPtot = -2132766.1361 BOND = 20318.3793 ANGLE = 54393.2622 DIHED = 76177.5143 1-4 NB = 25389.0658 1-4 EEL = 341516.2157 VDWAALS = 232321.6914 EELEC = -2882882.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 76743.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644481.8378 EKtot = 487932.5598 EPtot = -2132414.3977 BOND = 20525.1432 ANGLE = 54597.6857 DIHED = 76188.4462 1-4 NB = 25279.6759 1-4 EEL = 341350.3263 VDWAALS = 231324.7559 EELEC = -2881680.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 76744.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644486.8676 EKtot = 488082.5014 EPtot = -2132569.3690 BOND = 20488.9786 ANGLE = 54459.1206 DIHED = 76227.7516 1-4 NB = 25239.7083 1-4 EEL = 341322.4086 VDWAALS = 231046.0214 EELEC = -2881353.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 76745.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644483.1039 EKtot = 487462.2565 EPtot = -2131945.3604 BOND = 20322.6150 ANGLE = 54592.7799 DIHED = 76204.1616 1-4 NB = 25306.4789 1-4 EEL = 341364.7606 VDWAALS = 231776.8056 EELEC = -2881512.9620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 76746.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644487.0248 EKtot = 487973.1082 EPtot = -2132460.1330 BOND = 20463.7484 ANGLE = 54371.0947 DIHED = 76275.3755 1-4 NB = 25330.8115 1-4 EEL = 341375.6970 VDWAALS = 230988.4189 EELEC = -2881265.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 76747.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644485.2140 EKtot = 487730.1030 EPtot = -2132215.3170 BOND = 20325.4596 ANGLE = 54226.7196 DIHED = 76212.7282 1-4 NB = 25314.6536 1-4 EEL = 341327.4678 VDWAALS = 230353.2554 EELEC = -2879975.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 76748.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644483.9894 EKtot = 488067.0249 EPtot = -2132551.0143 BOND = 20480.8172 ANGLE = 54548.4628 DIHED = 76231.1453 1-4 NB = 25240.1829 1-4 EEL = 341304.8163 VDWAALS = 230618.0474 EELEC = -2880974.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 76749.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644485.8033 EKtot = 488492.7395 EPtot = -2132978.5428 BOND = 20479.1661 ANGLE = 54145.9010 DIHED = 76176.7394 1-4 NB = 25202.0536 1-4 EEL = 341379.8609 VDWAALS = 231165.5626 EELEC = -2881527.8264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 76750.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644484.9612 EKtot = 488454.2714 EPtot = -2132939.2326 BOND = 20638.2149 ANGLE = 54010.5305 DIHED = 76192.5633 1-4 NB = 25351.9311 1-4 EEL = 341251.1313 VDWAALS = 231463.4756 EELEC = -2881847.0792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 76751.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644485.2941 EKtot = 487811.7967 EPtot = -2132297.0908 BOND = 20619.4986 ANGLE = 54173.2248 DIHED = 76264.3418 1-4 NB = 25239.2100 1-4 EEL = 341131.7270 VDWAALS = 229832.2131 EELEC = -2879557.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 76752.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644482.8294 EKtot = 487436.8928 EPtot = -2131919.7223 BOND = 20433.0438 ANGLE = 54332.0864 DIHED = 76214.9338 1-4 NB = 25257.2470 1-4 EEL = 341521.1104 VDWAALS = 229919.7538 EELEC = -2879597.8975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 76753.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644485.9615 EKtot = 487433.6812 EPtot = -2131919.6427 BOND = 20598.9293 ANGLE = 54265.5827 DIHED = 76313.4184 1-4 NB = 25303.1228 1-4 EEL = 341365.2690 VDWAALS = 231321.1426 EELEC = -2881087.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 76754.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644487.7087 EKtot = 488504.6559 EPtot = -2132992.3646 BOND = 20399.6554 ANGLE = 54171.6752 DIHED = 76293.5359 1-4 NB = 25356.6455 1-4 EEL = 341345.8490 VDWAALS = 230239.7419 EELEC = -2880799.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 76755.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644486.4322 EKtot = 488672.7558 EPtot = -2133159.1879 BOND = 20700.5118 ANGLE = 54338.6383 DIHED = 76110.4360 1-4 NB = 25237.5725 1-4 EEL = 340950.0567 VDWAALS = 230536.4981 EELEC = -2881032.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 76756.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644481.3937 EKtot = 487405.8131 EPtot = -2131887.2068 BOND = 20502.1052 ANGLE = 54263.9916 DIHED = 76155.8310 1-4 NB = 25267.3129 1-4 EEL = 341235.1070 VDWAALS = 231255.9671 EELEC = -2880567.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 76757.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644482.7727 EKtot = 488179.2434 EPtot = -2132662.0160 BOND = 20508.4477 ANGLE = 54291.1269 DIHED = 76085.7930 1-4 NB = 25215.2229 1-4 EEL = 341145.2998 VDWAALS = 232230.4341 EELEC = -2882138.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 76758.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644483.5575 EKtot = 487543.6185 EPtot = -2132027.1759 BOND = 20188.2718 ANGLE = 54379.8901 DIHED = 76256.1470 1-4 NB = 25376.6439 1-4 EEL = 341232.8020 VDWAALS = 230882.3948 EELEC = -2880343.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 76759.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644481.4332 EKtot = 488002.3231 EPtot = -2132483.7562 BOND = 20397.6424 ANGLE = 54029.5812 DIHED = 76128.3428 1-4 NB = 25251.0724 1-4 EEL = 341458.7403 VDWAALS = 231484.1513 EELEC = -2881233.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 76760.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644476.0758 EKtot = 488155.1643 EPtot = -2132631.2402 BOND = 20346.7671 ANGLE = 54130.1085 DIHED = 76193.1259 1-4 NB = 25482.1930 1-4 EEL = 341579.5308 VDWAALS = 230941.4809 EELEC = -2881304.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 76761.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644479.3737 EKtot = 487152.6450 EPtot = -2131632.0188 BOND = 20397.3971 ANGLE = 54433.2026 DIHED = 76183.8559 1-4 NB = 25315.4241 1-4 EEL = 341067.1818 VDWAALS = 230592.8423 EELEC = -2879621.9225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 76762.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644488.9865 EKtot = 487647.2415 EPtot = -2132136.2280 BOND = 20269.0419 ANGLE = 54146.6719 DIHED = 76324.6721 1-4 NB = 25303.3366 1-4 EEL = 341210.9141 VDWAALS = 230518.5270 EELEC = -2879909.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 76763.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644482.3652 EKtot = 487486.3440 EPtot = -2131968.7092 BOND = 20531.6231 ANGLE = 54419.8773 DIHED = 76179.0448 1-4 NB = 25262.1423 1-4 EEL = 341330.8865 VDWAALS = 230937.8073 EELEC = -2880630.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 76764.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644476.6321 EKtot = 487855.4032 EPtot = -2132332.0353 BOND = 20564.5051 ANGLE = 54552.2636 DIHED = 76263.6050 1-4 NB = 25325.9334 1-4 EEL = 341044.7219 VDWAALS = 231724.6767 EELEC = -2881807.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 76765.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644486.1650 EKtot = 488370.7259 EPtot = -2132856.8909 BOND = 20465.7439 ANGLE = 54326.8756 DIHED = 76129.4139 1-4 NB = 25244.0811 1-4 EEL = 341205.6966 VDWAALS = 231120.1121 EELEC = -2881348.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 76766.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644487.7179 EKtot = 487608.9671 EPtot = -2132096.6850 BOND = 20345.0853 ANGLE = 54431.6263 DIHED = 76227.7704 1-4 NB = 25196.0094 1-4 EEL = 341191.1216 VDWAALS = 229235.7428 EELEC = -2878724.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 76767.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644478.1334 EKtot = 487713.7998 EPtot = -2132191.9332 BOND = 20560.6779 ANGLE = 54569.0534 DIHED = 76220.0058 1-4 NB = 25111.9903 1-4 EEL = 341012.7840 VDWAALS = 230568.2170 EELEC = -2880234.6617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 76768.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644475.5153 EKtot = 487596.3941 EPtot = -2132071.9094 BOND = 20203.3151 ANGLE = 54633.4341 DIHED = 76360.1952 1-4 NB = 25322.6471 1-4 EEL = 341180.0262 VDWAALS = 231013.3801 EELEC = -2880784.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 76769.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644473.1228 EKtot = 487227.0856 EPtot = -2131700.2084 BOND = 20406.7673 ANGLE = 54285.2516 DIHED = 76352.2412 1-4 NB = 25245.4878 1-4 EEL = 341260.3859 VDWAALS = 230348.9215 EELEC = -2879599.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 76770.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644481.7527 EKtot = 488237.6747 EPtot = -2132719.4274 BOND = 20497.1262 ANGLE = 54396.0185 DIHED = 76272.6121 1-4 NB = 25192.3070 1-4 EEL = 341173.2139 VDWAALS = 230109.6315 EELEC = -2880360.3365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 76771.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644478.5019 EKtot = 487340.7271 EPtot = -2131819.2290 BOND = 20692.6930 ANGLE = 54296.9886 DIHED = 76295.3896 1-4 NB = 25179.4097 1-4 EEL = 341187.1739 VDWAALS = 229904.7382 EELEC = -2879375.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 76772.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644476.3553 EKtot = 487890.4574 EPtot = -2132366.8128 BOND = 20511.8121 ANGLE = 54721.4640 DIHED = 76041.8260 1-4 NB = 25225.7819 1-4 EEL = 341335.1235 VDWAALS = 231174.3214 EELEC = -2881377.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 76773.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644481.2970 EKtot = 487694.1682 EPtot = -2132175.4652 BOND = 20443.8268 ANGLE = 54619.6708 DIHED = 76146.4693 1-4 NB = 25321.3161 1-4 EEL = 341287.5409 VDWAALS = 231301.7012 EELEC = -2881295.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 76774.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644480.5990 EKtot = 487898.0231 EPtot = -2132378.6221 BOND = 20580.2627 ANGLE = 54378.0989 DIHED = 76307.7754 1-4 NB = 25181.7231 1-4 EEL = 341400.2989 VDWAALS = 231785.9134 EELEC = -2882012.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 76775.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644482.7818 EKtot = 487856.5140 EPtot = -2132339.2958 BOND = 20323.9049 ANGLE = 54231.2083 DIHED = 76465.0167 1-4 NB = 25251.3344 1-4 EEL = 341401.2175 VDWAALS = 230737.4296 EELEC = -2880749.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 76776.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644480.1093 EKtot = 487588.5119 EPtot = -2132068.6212 BOND = 20448.0630 ANGLE = 54280.2134 DIHED = 76337.3932 1-4 NB = 25215.5136 1-4 EEL = 341126.9402 VDWAALS = 229530.3177 EELEC = -2879007.0624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 76777.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644483.9769 EKtot = 488627.9978 EPtot = -2133111.9747 BOND = 20535.1312 ANGLE = 54207.7604 DIHED = 76237.0869 1-4 NB = 25177.4585 1-4 EEL = 341309.4727 VDWAALS = 230272.4104 EELEC = -2880851.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 76778.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644483.6587 EKtot = 488421.5478 EPtot = -2132905.2065 BOND = 20420.1728 ANGLE = 54423.7426 DIHED = 76365.3257 1-4 NB = 25241.9349 1-4 EEL = 341210.5605 VDWAALS = 231957.5935 EELEC = -2882524.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 76779.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644479.0452 EKtot = 488575.9569 EPtot = -2133055.0021 BOND = 20565.5220 ANGLE = 54200.3280 DIHED = 76168.8303 1-4 NB = 25156.8887 1-4 EEL = 341103.9478 VDWAALS = 232149.8758 EELEC = -2882400.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 76780.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644480.0593 EKtot = 487565.5234 EPtot = -2132045.5826 BOND = 20639.7332 ANGLE = 54034.1208 DIHED = 76281.7176 1-4 NB = 25295.0626 1-4 EEL = 341301.1154 VDWAALS = 231122.2757 EELEC = -2880719.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 76781.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644480.4593 EKtot = 487976.4750 EPtot = -2132456.9343 BOND = 20537.4905 ANGLE = 54340.1003 DIHED = 76097.2546 1-4 NB = 25328.3349 1-4 EEL = 341125.0980 VDWAALS = 232263.0886 EELEC = -2882148.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 76782.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644481.5477 EKtot = 487581.3783 EPtot = -2132062.9260 BOND = 20268.2867 ANGLE = 54635.1810 DIHED = 76385.9339 1-4 NB = 25202.6787 1-4 EEL = 341075.5108 VDWAALS = 230430.8967 EELEC = -2880061.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 76783.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644485.7920 EKtot = 488866.7235 EPtot = -2133352.5155 BOND = 20350.0950 ANGLE = 54215.3401 DIHED = 76191.8774 1-4 NB = 25290.7648 1-4 EEL = 341433.1780 VDWAALS = 230947.2640 EELEC = -2881781.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 76784.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644487.2797 EKtot = 488923.8599 EPtot = -2133411.1396 BOND = 20241.3262 ANGLE = 54407.1592 DIHED = 76224.7197 1-4 NB = 25275.5022 1-4 EEL = 341425.7598 VDWAALS = 231806.4949 EELEC = -2882792.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 76785.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644483.0902 EKtot = 487893.3841 EPtot = -2132376.4742 BOND = 20363.7120 ANGLE = 54453.9988 DIHED = 76269.3316 1-4 NB = 25263.5040 1-4 EEL = 341132.4727 VDWAALS = 229121.0740 EELEC = -2878980.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 76786.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644484.5955 EKtot = 488364.6920 EPtot = -2132849.2874 BOND = 20541.3134 ANGLE = 54397.9310 DIHED = 76156.0923 1-4 NB = 25287.8542 1-4 EEL = 341194.0337 VDWAALS = 230464.7580 EELEC = -2880891.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 76787.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644484.1268 EKtot = 488270.8860 EPtot = -2132755.0128 BOND = 20676.5129 ANGLE = 54499.6181 DIHED = 76193.9452 1-4 NB = 25263.9346 1-4 EEL = 341030.1225 VDWAALS = 229367.5170 EELEC = -2879786.6631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 76788.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644482.8789 EKtot = 487954.5250 EPtot = -2132437.4039 BOND = 20583.2883 ANGLE = 54645.8566 DIHED = 76281.2856 1-4 NB = 25084.1764 1-4 EEL = 341242.2939 VDWAALS = 231785.5909 EELEC = -2882059.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 76789.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644488.4558 EKtot = 488305.2388 EPtot = -2132793.6945 BOND = 20426.2445 ANGLE = 54286.1035 DIHED = 76313.8302 1-4 NB = 25185.3008 1-4 EEL = 341400.9366 VDWAALS = 231298.7295 EELEC = -2881704.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 76790.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644485.1152 EKtot = 488407.9621 EPtot = -2132893.0773 BOND = 20505.6574 ANGLE = 54524.4829 DIHED = 76171.2413 1-4 NB = 25232.5989 1-4 EEL = 341151.3542 VDWAALS = 231238.5097 EELEC = -2881716.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 76791.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644480.7321 EKtot = 487601.9320 EPtot = -2132082.6642 BOND = 20404.3138 ANGLE = 54472.8771 DIHED = 76333.9616 1-4 NB = 25191.9448 1-4 EEL = 341128.3623 VDWAALS = 230560.6764 EELEC = -2880174.8001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 76792.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644480.8376 EKtot = 487838.0744 EPtot = -2132318.9120 BOND = 20534.7523 ANGLE = 54530.1587 DIHED = 76239.4468 1-4 NB = 25237.7683 1-4 EEL = 341028.3303 VDWAALS = 230374.8321 EELEC = -2880264.2006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 76793.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644483.5561 EKtot = 488253.0183 EPtot = -2132736.5744 BOND = 20579.0705 ANGLE = 54198.4535 DIHED = 76158.8425 1-4 NB = 25244.5363 1-4 EEL = 341393.0825 VDWAALS = 230415.5499 EELEC = -2880726.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 76794.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644476.7395 EKtot = 487932.2659 EPtot = -2132409.0054 BOND = 20587.9156 ANGLE = 54645.3477 DIHED = 76279.9781 1-4 NB = 25182.6178 1-4 EEL = 341283.5521 VDWAALS = 229880.8111 EELEC = -2880269.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 76795.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644477.5780 EKtot = 487771.6408 EPtot = -2132249.2188 BOND = 20614.9359 ANGLE = 54459.0640 DIHED = 76215.1471 1-4 NB = 25308.0911 1-4 EEL = 341487.4626 VDWAALS = 231681.9920 EELEC = -2882015.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 76796.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644475.2520 EKtot = 487531.9906 EPtot = -2132007.2426 BOND = 20669.6525 ANGLE = 54197.2793 DIHED = 76287.8631 1-4 NB = 25078.6699 1-4 EEL = 341446.9701 VDWAALS = 229976.8475 EELEC = -2879664.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 76797.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644476.3505 EKtot = 487830.6252 EPtot = -2132306.9757 BOND = 20674.2209 ANGLE = 54267.0936 DIHED = 76279.7772 1-4 NB = 25222.3894 1-4 EEL = 341337.8206 VDWAALS = 230787.4946 EELEC = -2880875.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 76798.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644479.2156 EKtot = 488590.6473 EPtot = -2133069.8630 BOND = 20529.1000 ANGLE = 54171.0348 DIHED = 76232.9635 1-4 NB = 25220.9597 1-4 EEL = 341455.9329 VDWAALS = 231123.5995 EELEC = -2881803.4534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 76799.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644481.6942 EKtot = 487868.5092 EPtot = -2132350.2034 BOND = 20355.6760 ANGLE = 54241.2319 DIHED = 76130.4089 1-4 NB = 25259.9452 1-4 EEL = 341114.7345 VDWAALS = 230182.6853 EELEC = -2879634.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 76800.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644480.7970 EKtot = 488254.0760 EPtot = -2132734.8731 BOND = 20386.4588 ANGLE = 54174.0128 DIHED = 76220.7693 1-4 NB = 25328.2107 1-4 EEL = 341465.0451 VDWAALS = 231258.8989 EELEC = -2881568.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 76801.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644481.8855 EKtot = 487921.2300 EPtot = -2132403.1155 BOND = 20269.5278 ANGLE = 54064.0872 DIHED = 76412.8820 1-4 NB = 25343.6835 1-4 EEL = 341314.4911 VDWAALS = 230939.2262 EELEC = -2880747.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 76802.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644471.3150 EKtot = 487416.8274 EPtot = -2131888.1424 BOND = 20547.3504 ANGLE = 54626.6867 DIHED = 76220.1708 1-4 NB = 25182.0712 1-4 EEL = 341265.3210 VDWAALS = 231474.1693 EELEC = -2881203.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 76803.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644483.5380 EKtot = 487303.8506 EPtot = -2131787.3886 BOND = 20294.9424 ANGLE = 54332.1102 DIHED = 76220.9624 1-4 NB = 25333.7603 1-4 EEL = 341414.9734 VDWAALS = 229713.9747 EELEC = -2879098.1120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 76804.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644487.1892 EKtot = 487307.7551 EPtot = -2131794.9443 BOND = 20417.9093 ANGLE = 54339.7020 DIHED = 76179.7291 1-4 NB = 25384.1808 1-4 EEL = 341369.4373 VDWAALS = 230847.5104 EELEC = -2880333.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 76805.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644480.2569 EKtot = 486825.4596 EPtot = -2131305.7165 BOND = 20401.8614 ANGLE = 54412.9798 DIHED = 76179.3071 1-4 NB = 25301.9926 1-4 EEL = 341093.4750 VDWAALS = 229888.6624 EELEC = -2878583.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 76806.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644481.2357 EKtot = 487375.8204 EPtot = -2131857.0561 BOND = 20627.1694 ANGLE = 54267.7530 DIHED = 76097.4986 1-4 NB = 25325.7314 1-4 EEL = 341038.5859 VDWAALS = 231250.7133 EELEC = -2880464.5076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 76807.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644480.9044 EKtot = 487804.9886 EPtot = -2132285.8929 BOND = 20150.4731 ANGLE = 54317.2307 DIHED = 76214.7155 1-4 NB = 25205.1752 1-4 EEL = 341198.4110 VDWAALS = 230932.0068 EELEC = -2880303.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 76808.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644480.7884 EKtot = 487287.9312 EPtot = -2131768.7196 BOND = 20295.1764 ANGLE = 54457.9114 DIHED = 76293.6250 1-4 NB = 25212.2660 1-4 EEL = 341243.4898 VDWAALS = 230925.0170 EELEC = -2880196.2052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 76809.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644481.4314 EKtot = 487886.5032 EPtot = -2132367.9346 BOND = 20305.0970 ANGLE = 54164.3477 DIHED = 76174.5172 1-4 NB = 25352.0726 1-4 EEL = 341269.1234 VDWAALS = 230430.0166 EELEC = -2880063.1091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 76810.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644476.7035 EKtot = 488495.8914 EPtot = -2132972.5949 BOND = 20417.3496 ANGLE = 54296.4623 DIHED = 76155.6465 1-4 NB = 25238.0674 1-4 EEL = 341325.8445 VDWAALS = 230118.5120 EELEC = -2880524.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 76811.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644474.5338 EKtot = 487514.9366 EPtot = -2131989.4704 BOND = 20347.8545 ANGLE = 54424.7222 DIHED = 76107.3492 1-4 NB = 25404.9223 1-4 EEL = 341348.0216 VDWAALS = 231072.3791 EELEC = -2880694.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 76812.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644481.8962 EKtot = 487569.5040 EPtot = -2132051.4003 BOND = 20470.2786 ANGLE = 54068.2219 DIHED = 76261.2310 1-4 NB = 25276.2259 1-4 EEL = 341563.2419 VDWAALS = 230583.8591 EELEC = -2880274.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 76813.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644474.5744 EKtot = 486993.0068 EPtot = -2131467.5811 BOND = 20538.8609 ANGLE = 54022.2351 DIHED = 76307.3698 1-4 NB = 25237.7961 1-4 EEL = 341263.4040 VDWAALS = 230694.5716 EELEC = -2879531.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 76814.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644479.2450 EKtot = 487120.0131 EPtot = -2131599.2581 BOND = 20221.7314 ANGLE = 54188.0702 DIHED = 76248.2745 1-4 NB = 25342.9803 1-4 EEL = 341475.0946 VDWAALS = 229515.6552 EELEC = -2878591.0643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 76815.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644483.0909 EKtot = 486650.6972 EPtot = -2131133.7881 BOND = 20288.2246 ANGLE = 54448.3157 DIHED = 76170.0581 1-4 NB = 25251.6396 1-4 EEL = 341193.0634 VDWAALS = 229887.3750 EELEC = -2878372.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 76816.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644478.6906 EKtot = 488026.3233 EPtot = -2132505.0139 BOND = 20287.1380 ANGLE = 54241.3166 DIHED = 76065.7594 1-4 NB = 25294.6878 1-4 EEL = 341429.4956 VDWAALS = 230161.6158 EELEC = -2879985.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 76817.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644481.6632 EKtot = 487452.8071 EPtot = -2131934.4703 BOND = 20404.7611 ANGLE = 54265.2997 DIHED = 76305.1513 1-4 NB = 25211.8193 1-4 EEL = 341251.7294 VDWAALS = 230519.9141 EELEC = -2879893.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 76818.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644479.8230 EKtot = 487140.1507 EPtot = -2131619.9736 BOND = 20246.9206 ANGLE = 54186.6718 DIHED = 76315.3339 1-4 NB = 25199.3268 1-4 EEL = 341290.1542 VDWAALS = 229040.8717 EELEC = -2877899.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 76819.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644476.3731 EKtot = 487199.9772 EPtot = -2131676.3503 BOND = 20189.7339 ANGLE = 54638.1030 DIHED = 76475.8267 1-4 NB = 25291.5340 1-4 EEL = 341217.9568 VDWAALS = 230876.2664 EELEC = -2880365.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 76820.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644481.5671 EKtot = 487992.7811 EPtot = -2132474.3482 BOND = 20471.5130 ANGLE = 53966.3686 DIHED = 76352.2875 1-4 NB = 25243.3955 1-4 EEL = 341326.0292 VDWAALS = 230801.2501 EELEC = -2880635.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 76821.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644475.2825 EKtot = 488046.8282 EPtot = -2132522.1107 BOND = 20391.5839 ANGLE = 54276.2766 DIHED = 76102.8627 1-4 NB = 25098.8122 1-4 EEL = 341174.3823 VDWAALS = 229853.2474 EELEC = -2879419.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 76822.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644470.4096 EKtot = 487691.9971 EPtot = -2132162.4067 BOND = 20662.2320 ANGLE = 54644.5114 DIHED = 76302.5481 1-4 NB = 25078.0954 1-4 EEL = 341055.3231 VDWAALS = 230317.3631 EELEC = -2880222.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 76823.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644475.0655 EKtot = 487528.2021 EPtot = -2132003.2676 BOND = 20277.5338 ANGLE = 54761.4849 DIHED = 76149.1426 1-4 NB = 25185.5711 1-4 EEL = 340882.2083 VDWAALS = 230136.7578 EELEC = -2879395.9660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 76824.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644477.5705 EKtot = 487541.4760 EPtot = -2132019.0465 BOND = 20491.5368 ANGLE = 54390.7113 DIHED = 76126.3335 1-4 NB = 25261.9217 1-4 EEL = 341107.9524 VDWAALS = 229826.4825 EELEC = -2879223.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 76825.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -1644483.0411 EKtot = 488851.3825 EPtot = -2133334.4236 BOND = 20417.7128 ANGLE = 54157.1587 DIHED = 76192.5690 1-4 NB = 25283.1142 1-4 EEL = 341104.5132 VDWAALS = 230436.5494 EELEC = -2880926.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 76826.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644477.9980 EKtot = 487680.2460 EPtot = -2132158.2440 BOND = 20425.9963 ANGLE = 54573.5121 DIHED = 76048.8734 1-4 NB = 25167.4412 1-4 EEL = 340857.6797 VDWAALS = 231174.8328 EELEC = -2880406.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 76827.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644473.5480 EKtot = 487680.6960 EPtot = -2132154.2441 BOND = 20600.4955 ANGLE = 54186.1732 DIHED = 76147.1425 1-4 NB = 25204.2394 1-4 EEL = 341227.4438 VDWAALS = 230445.7722 EELEC = -2879965.5106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 76828.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644474.2518 EKtot = 487363.0391 EPtot = -2131837.2909 BOND = 20502.0223 ANGLE = 54702.9522 DIHED = 76306.4697 1-4 NB = 25255.5504 1-4 EEL = 341275.4238 VDWAALS = 231363.7883 EELEC = -2881243.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 76829.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644476.8835 EKtot = 487516.3968 EPtot = -2131993.2803 BOND = 20679.6935 ANGLE = 54516.5953 DIHED = 76250.4714 1-4 NB = 25165.9962 1-4 EEL = 341055.4212 VDWAALS = 230117.9621 EELEC = -2879779.4199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 76830.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644484.5140 EKtot = 488338.7518 EPtot = -2132823.2658 BOND = 20460.4335 ANGLE = 54179.3654 DIHED = 76269.5352 1-4 NB = 25291.1633 1-4 EEL = 341038.9397 VDWAALS = 229950.4245 EELEC = -2880013.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 76831.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644482.8528 EKtot = 487424.4948 EPtot = -2131907.3476 BOND = 20564.4645 ANGLE = 54381.7601 DIHED = 76185.3736 1-4 NB = 25360.6831 1-4 EEL = 341557.1316 VDWAALS = 230761.4605 EELEC = -2880718.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 76832.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644482.4643 EKtot = 488203.7994 EPtot = -2132686.2637 BOND = 20567.4477 ANGLE = 54465.5789 DIHED = 76086.0930 1-4 NB = 25312.9344 1-4 EEL = 341556.4410 VDWAALS = 229535.0170 EELEC = -2880209.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 76833.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644479.9433 EKtot = 487956.8950 EPtot = -2132436.8382 BOND = 20505.3034 ANGLE = 54658.1158 DIHED = 76250.0483 1-4 NB = 25182.5955 1-4 EEL = 341305.4194 VDWAALS = 230184.7173 EELEC = -2880523.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 76834.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644478.2162 EKtot = 487625.4630 EPtot = -2132103.6792 BOND = 20510.3015 ANGLE = 54513.4075 DIHED = 76454.1787 1-4 NB = 25200.0617 1-4 EEL = 341051.1863 VDWAALS = 230634.3833 EELEC = -2880467.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 76835.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644478.7400 EKtot = 487088.1197 EPtot = -2131566.8597 BOND = 20578.2632 ANGLE = 54823.7711 DIHED = 76275.6147 1-4 NB = 25174.4859 1-4 EEL = 341091.6245 VDWAALS = 230504.6453 EELEC = -2880015.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 76836.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644478.9626 EKtot = 487397.6611 EPtot = -2131876.6237 BOND = 20506.1749 ANGLE = 54659.6685 DIHED = 76217.3695 1-4 NB = 25167.6747 1-4 EEL = 341054.1043 VDWAALS = 231739.2494 EELEC = -2881220.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 76837.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644480.2603 EKtot = 487405.1615 EPtot = -2131885.4217 BOND = 20572.9375 ANGLE = 54507.3412 DIHED = 76149.7460 1-4 NB = 25189.9625 1-4 EEL = 341176.8635 VDWAALS = 230011.1296 EELEC = -2879493.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 76838.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644478.0913 EKtot = 487362.1171 EPtot = -2131840.2083 BOND = 20573.2597 ANGLE = 54268.4589 DIHED = 76155.8159 1-4 NB = 25301.5327 1-4 EEL = 341242.5459 VDWAALS = 231415.6178 EELEC = -2880797.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 76839.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644487.8684 EKtot = 487559.1302 EPtot = -2132046.9986 BOND = 20468.0711 ANGLE = 54283.4087 DIHED = 76424.7789 1-4 NB = 25257.4436 1-4 EEL = 341516.9640 VDWAALS = 230889.7163 EELEC = -2880887.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 76840.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644478.5846 EKtot = 487587.3364 EPtot = -2132065.9210 BOND = 20657.9256 ANGLE = 54449.6548 DIHED = 76062.3766 1-4 NB = 25236.2629 1-4 EEL = 340871.2122 VDWAALS = 230530.2480 EELEC = -2879873.6010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 76841.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644476.2363 EKtot = 487888.4328 EPtot = -2132364.6691 BOND = 20356.1709 ANGLE = 54434.0742 DIHED = 76160.1474 1-4 NB = 25392.8839 1-4 EEL = 341635.6476 VDWAALS = 230611.9050 EELEC = -2880955.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 76842.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644482.3823 EKtot = 487489.2899 EPtot = -2131971.6723 BOND = 20382.0184 ANGLE = 54476.9145 DIHED = 76211.8012 1-4 NB = 25338.2057 1-4 EEL = 341102.3039 VDWAALS = 231216.9544 EELEC = -2880699.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 76843.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644477.1660 EKtot = 487653.5305 EPtot = -2132130.6965 BOND = 20435.6237 ANGLE = 54319.2260 DIHED = 76319.6939 1-4 NB = 25272.4969 1-4 EEL = 341403.0790 VDWAALS = 230585.6432 EELEC = -2880466.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 76844.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644479.7716 EKtot = 487321.6506 EPtot = -2131801.4221 BOND = 20361.5465 ANGLE = 54280.7108 DIHED = 76227.6758 1-4 NB = 25331.8276 1-4 EEL = 341389.0585 VDWAALS = 231017.2070 EELEC = -2880409.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 76845.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644481.3334 EKtot = 487370.3048 EPtot = -2131851.6382 BOND = 20578.9723 ANGLE = 54480.9549 DIHED = 76075.6408 1-4 NB = 25345.0606 1-4 EEL = 341444.4557 VDWAALS = 230598.3557 EELEC = -2880375.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 76846.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644478.7661 EKtot = 487905.4230 EPtot = -2132384.1891 BOND = 20470.3835 ANGLE = 54500.6298 DIHED = 76205.1763 1-4 NB = 25383.2107 1-4 EEL = 341305.4912 VDWAALS = 230328.4412 EELEC = -2880577.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 76847.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644480.7508 EKtot = 487999.9390 EPtot = -2132480.6898 BOND = 20472.4891 ANGLE = 54301.9970 DIHED = 76215.6932 1-4 NB = 25348.6309 1-4 EEL = 341118.1389 VDWAALS = 230348.9767 EELEC = -2880286.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 76848.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644481.9050 EKtot = 488098.8666 EPtot = -2132580.7716 BOND = 20343.8533 ANGLE = 54370.8781 DIHED = 76379.4449 1-4 NB = 25212.6687 1-4 EEL = 341285.7041 VDWAALS = 229281.5721 EELEC = -2879454.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 76849.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644483.6178 EKtot = 488252.1929 EPtot = -2132735.8107 BOND = 20309.4840 ANGLE = 54275.5810 DIHED = 76156.7987 1-4 NB = 25194.1052 1-4 EEL = 341358.9828 VDWAALS = 231716.4150 EELEC = -2881747.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 76850.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644481.3485 EKtot = 487955.7415 EPtot = -2132437.0900 BOND = 20562.2023 ANGLE = 54325.3054 DIHED = 76411.9043 1-4 NB = 25236.4000 1-4 EEL = 341242.0267 VDWAALS = 231658.4097 EELEC = -2881873.3384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 76851.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644481.2009 EKtot = 487611.9047 EPtot = -2132093.1056 BOND = 20483.2813 ANGLE = 54039.3139 DIHED = 76190.1908 1-4 NB = 25248.8875 1-4 EEL = 341121.4633 VDWAALS = 230590.2794 EELEC = -2879766.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 76852.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644481.5957 EKtot = 488259.1279 EPtot = -2132740.7236 BOND = 20477.7358 ANGLE = 54131.2095 DIHED = 76316.6694 1-4 NB = 25258.0160 1-4 EEL = 341199.6449 VDWAALS = 230205.0931 EELEC = -2880329.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 76853.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644480.2585 EKtot = 487487.9617 EPtot = -2131968.2201 BOND = 20319.3908 ANGLE = 54705.5620 DIHED = 76307.1821 1-4 NB = 25271.2652 1-4 EEL = 341388.7848 VDWAALS = 230555.0376 EELEC = -2880515.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 76854.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644485.5473 EKtot = 488016.8132 EPtot = -2132502.3605 BOND = 20422.8871 ANGLE = 54162.7898 DIHED = 76252.0890 1-4 NB = 25348.4291 1-4 EEL = 341568.5676 VDWAALS = 230639.1253 EELEC = -2880896.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 76855.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644478.7020 EKtot = 487513.9624 EPtot = -2131992.6644 BOND = 20397.8947 ANGLE = 54407.3220 DIHED = 76093.6662 1-4 NB = 25401.8678 1-4 EEL = 341242.5030 VDWAALS = 230847.2073 EELEC = -2880383.1254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 76856.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644478.7511 EKtot = 487635.5519 EPtot = -2132114.3031 BOND = 20245.9490 ANGLE = 54486.6224 DIHED = 76239.9867 1-4 NB = 25281.3774 1-4 EEL = 341296.8386 VDWAALS = 231584.1955 EELEC = -2881249.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 76857.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644480.5042 EKtot = 487530.4750 EPtot = -2132010.9791 BOND = 20372.7387 ANGLE = 54427.0227 DIHED = 76271.4803 1-4 NB = 25357.4576 1-4 EEL = 341171.7426 VDWAALS = 232500.3185 EELEC = -2882111.7395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 76858.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644482.8430 EKtot = 487787.0006 EPtot = -2132269.8436 BOND = 20385.1420 ANGLE = 54202.0886 DIHED = 76314.7705 1-4 NB = 25411.1002 1-4 EEL = 341383.1472 VDWAALS = 230156.9493 EELEC = -2880123.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 76859.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644483.6010 EKtot = 487762.9658 EPtot = -2132246.5668 BOND = 20431.6654 ANGLE = 54181.3467 DIHED = 76158.8663 1-4 NB = 25457.5983 1-4 EEL = 341099.2294 VDWAALS = 230331.9301 EELEC = -2879907.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 76860.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644481.7597 EKtot = 487499.1116 EPtot = -2131980.8713 BOND = 20271.3328 ANGLE = 54387.0707 DIHED = 76151.2937 1-4 NB = 25337.3124 1-4 EEL = 341338.0001 VDWAALS = 230689.3161 EELEC = -2880155.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 76861.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644482.1031 EKtot = 488458.8714 EPtot = -2132940.9745 BOND = 20267.4329 ANGLE = 54291.9286 DIHED = 76264.4630 1-4 NB = 25280.9748 1-4 EEL = 341275.1151 VDWAALS = 231196.4160 EELEC = -2881517.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 76862.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644480.2715 EKtot = 487264.9925 EPtot = -2131745.2640 BOND = 20488.9104 ANGLE = 54458.6671 DIHED = 76243.0522 1-4 NB = 25216.6515 1-4 EEL = 341234.5699 VDWAALS = 231517.1792 EELEC = -2880904.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 76863.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644481.8952 EKtot = 487803.2871 EPtot = -2132285.1822 BOND = 20275.9284 ANGLE = 54433.6038 DIHED = 76130.4805 1-4 NB = 25366.0070 1-4 EEL = 341450.7943 VDWAALS = 230657.6341 EELEC = -2880599.6303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 76864.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644474.1844 EKtot = 487683.8904 EPtot = -2132158.0748 BOND = 20479.6785 ANGLE = 54609.0783 DIHED = 76085.5716 1-4 NB = 25247.6559 1-4 EEL = 340968.5559 VDWAALS = 230168.9569 EELEC = -2879717.5719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 76865.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644476.5412 EKtot = 487719.2083 EPtot = -2132195.7495 BOND = 20494.5287 ANGLE = 54422.0396 DIHED = 76289.5792 1-4 NB = 25149.6511 1-4 EEL = 341171.2982 VDWAALS = 231176.6892 EELEC = -2880899.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 76866.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644485.0088 EKtot = 487971.7581 EPtot = -2132456.7669 BOND = 20551.0180 ANGLE = 54584.7492 DIHED = 76179.4033 1-4 NB = 25184.3412 1-4 EEL = 340936.6523 VDWAALS = 232066.3082 EELEC = -2881959.2391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 76867.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644475.2444 EKtot = 487441.0725 EPtot = -2131916.3169 BOND = 20461.0429 ANGLE = 54370.4626 DIHED = 76197.6935 1-4 NB = 25377.2828 1-4 EEL = 341406.4893 VDWAALS = 229346.3441 EELEC = -2879075.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 76868.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644485.1390 EKtot = 488240.6374 EPtot = -2132725.7765 BOND = 20417.1218 ANGLE = 54004.0179 DIHED = 76300.3449 1-4 NB = 25229.9001 1-4 EEL = 341047.2196 VDWAALS = 230590.3001 EELEC = -2880314.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 76869.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644483.2761 EKtot = 488295.6758 EPtot = -2132778.9519 BOND = 20341.1688 ANGLE = 54344.6158 DIHED = 76171.3326 1-4 NB = 25249.8213 1-4 EEL = 341309.5772 VDWAALS = 232090.5800 EELEC = -2882286.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 76870.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644478.5718 EKtot = 487743.0841 EPtot = -2132221.6559 BOND = 20356.3075 ANGLE = 54447.5083 DIHED = 76527.7557 1-4 NB = 25198.9523 1-4 EEL = 340972.9588 VDWAALS = 231677.3629 EELEC = -2881402.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 76871.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644474.0105 EKtot = 487394.9171 EPtot = -2131868.9275 BOND = 20318.5303 ANGLE = 54155.6564 DIHED = 76251.9977 1-4 NB = 25349.5074 1-4 EEL = 341599.8420 VDWAALS = 231061.2020 EELEC = -2880605.6633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 76872.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644474.1731 EKtot = 486877.5085 EPtot = -2131351.6816 BOND = 20438.2623 ANGLE = 54316.5512 DIHED = 76180.8949 1-4 NB = 25191.5077 1-4 EEL = 341115.6526 VDWAALS = 230195.5078 EELEC = -2878790.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 76873.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644477.9261 EKtot = 487026.8906 EPtot = -2131504.8167 BOND = 20555.7776 ANGLE = 54234.1959 DIHED = 76236.2388 1-4 NB = 25325.5150 1-4 EEL = 341113.4536 VDWAALS = 230289.2284 EELEC = -2879259.2259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 76874.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644480.0632 EKtot = 487622.8755 EPtot = -2132102.9387 BOND = 20574.4295 ANGLE = 54421.8144 DIHED = 76524.8118 1-4 NB = 25305.4383 1-4 EEL = 341114.4798 VDWAALS = 230452.7285 EELEC = -2880496.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 76875.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644474.0804 EKtot = 487655.2567 EPtot = -2132129.3370 BOND = 20618.8582 ANGLE = 54244.7269 DIHED = 76399.1971 1-4 NB = 25259.1428 1-4 EEL = 341155.1056 VDWAALS = 231423.2095 EELEC = -2881229.5773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 76876.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644478.9449 EKtot = 486916.2436 EPtot = -2131395.1884 BOND = 20482.0581 ANGLE = 54218.8229 DIHED = 76379.3973 1-4 NB = 25378.2676 1-4 EEL = 341609.0048 VDWAALS = 230158.9212 EELEC = -2879621.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 76877.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644476.6556 EKtot = 487017.2911 EPtot = -2131493.9466 BOND = 20475.2302 ANGLE = 54103.9528 DIHED = 76259.1026 1-4 NB = 25184.6521 1-4 EEL = 341177.7461 VDWAALS = 230607.8875 EELEC = -2879302.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 76878.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644479.6260 EKtot = 487776.0058 EPtot = -2132255.6318 BOND = 20386.2402 ANGLE = 54256.8749 DIHED = 76164.6649 1-4 NB = 25419.0464 1-4 EEL = 341538.8810 VDWAALS = 230820.8905 EELEC = -2880842.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 76879.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644477.6961 EKtot = 487294.7875 EPtot = -2131772.4837 BOND = 20365.1536 ANGLE = 54364.1510 DIHED = 76412.8714 1-4 NB = 25299.1862 1-4 EEL = 341450.9166 VDWAALS = 231061.7773 EELEC = -2880726.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 76880.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644476.3135 EKtot = 487290.6353 EPtot = -2131766.9489 BOND = 20409.3099 ANGLE = 53983.1229 DIHED = 76302.4987 1-4 NB = 25259.9813 1-4 EEL = 341227.3964 VDWAALS = 231118.5026 EELEC = -2880067.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 76881.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644478.4556 EKtot = 487538.8447 EPtot = -2132017.3003 BOND = 20696.6782 ANGLE = 54270.1085 DIHED = 76230.5004 1-4 NB = 25251.9119 1-4 EEL = 341074.6869 VDWAALS = 229362.0863 EELEC = -2878903.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 76882.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644480.3603 EKtot = 488545.0496 EPtot = -2133025.4099 BOND = 20413.5022 ANGLE = 54250.5357 DIHED = 76121.6750 1-4 NB = 25379.1346 1-4 EEL = 341283.8457 VDWAALS = 230631.6174 EELEC = -2881105.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 76883.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644482.2709 EKtot = 487960.2950 EPtot = -2132442.5659 BOND = 20428.8593 ANGLE = 54495.5308 DIHED = 76329.5282 1-4 NB = 25266.6057 1-4 EEL = 341149.1634 VDWAALS = 231226.6409 EELEC = -2881338.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 76884.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644480.8945 EKtot = 487402.8343 EPtot = -2131883.7287 BOND = 20552.3130 ANGLE = 54191.4638 DIHED = 76190.6276 1-4 NB = 25312.6516 1-4 EEL = 341116.7242 VDWAALS = 229686.4882 EELEC = -2878933.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 76885.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644475.4764 EKtot = 487865.9555 EPtot = -2132341.4318 BOND = 20344.0217 ANGLE = 54222.2460 DIHED = 76343.2973 1-4 NB = 25311.6888 1-4 EEL = 341137.4319 VDWAALS = 231197.3838 EELEC = -2880897.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 76886.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644480.6301 EKtot = 487582.1709 EPtot = -2132062.8010 BOND = 20496.9333 ANGLE = 54489.4701 DIHED = 76245.0044 1-4 NB = 25158.8700 1-4 EEL = 341223.2067 VDWAALS = 230668.3469 EELEC = -2880344.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 76887.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644477.2920 EKtot = 487237.6192 EPtot = -2131714.9112 BOND = 20345.7238 ANGLE = 54327.5941 DIHED = 76345.0174 1-4 NB = 25355.3254 1-4 EEL = 341324.5847 VDWAALS = 231910.1071 EELEC = -2881323.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 76888.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644482.1152 EKtot = 488143.7511 EPtot = -2132625.8663 BOND = 20526.7771 ANGLE = 54110.5339 DIHED = 76335.3884 1-4 NB = 25432.4294 1-4 EEL = 341303.2586 VDWAALS = 231285.2720 EELEC = -2881619.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 76889.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644474.5150 EKtot = 487750.5259 EPtot = -2132225.0409 BOND = 20488.6976 ANGLE = 54202.7960 DIHED = 76189.9617 1-4 NB = 25204.0210 1-4 EEL = 341226.3620 VDWAALS = 231530.7278 EELEC = -2881067.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 76890.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644475.4267 EKtot = 488093.6494 EPtot = -2132569.0761 BOND = 20487.3147 ANGLE = 54143.0922 DIHED = 76193.5524 1-4 NB = 25257.1175 1-4 EEL = 341098.3851 VDWAALS = 231058.4135 EELEC = -2880806.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 76891.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644478.6437 EKtot = 487684.1742 EPtot = -2132162.8178 BOND = 20398.5847 ANGLE = 54317.7327 DIHED = 76363.3794 1-4 NB = 25249.9326 1-4 EEL = 341184.3877 VDWAALS = 230609.0566 EELEC = -2880285.8915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 76892.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644480.9896 EKtot = 487475.1234 EPtot = -2131956.1130 BOND = 20401.0200 ANGLE = 54243.6774 DIHED = 76191.9700 1-4 NB = 25230.0999 1-4 EEL = 341141.3363 VDWAALS = 230542.8414 EELEC = -2879707.0581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 76893.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644482.8477 EKtot = 488470.5887 EPtot = -2132953.4364 BOND = 20366.8375 ANGLE = 54269.1172 DIHED = 76315.2051 1-4 NB = 25346.0908 1-4 EEL = 341125.8769 VDWAALS = 231458.7386 EELEC = -2881835.3024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 76894.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644481.9478 EKtot = 488145.2514 EPtot = -2132627.1992 BOND = 20326.0265 ANGLE = 54279.8807 DIHED = 76249.3995 1-4 NB = 25251.1282 1-4 EEL = 341288.8985 VDWAALS = 230512.3996 EELEC = -2880534.9321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 76895.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644480.4884 EKtot = 487245.6864 EPtot = -2131726.1747 BOND = 20399.5211 ANGLE = 54199.6442 DIHED = 76079.6776 1-4 NB = 25273.5151 1-4 EEL = 341023.2886 VDWAALS = 231217.2779 EELEC = -2879919.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 76896.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644476.4306 EKtot = 488124.5331 EPtot = -2132600.9636 BOND = 20511.2296 ANGLE = 54278.8655 DIHED = 76178.6272 1-4 NB = 25122.1751 1-4 EEL = 340992.9559 VDWAALS = 231168.5862 EELEC = -2880853.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 76897.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644476.4331 EKtot = 487134.0889 EPtot = -2131610.5220 BOND = 20424.8454 ANGLE = 54375.2348 DIHED = 76287.2140 1-4 NB = 25270.2490 1-4 EEL = 341534.9547 VDWAALS = 230745.6774 EELEC = -2880248.6971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 76898.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644479.4824 EKtot = 487862.2106 EPtot = -2132341.6930 BOND = 20398.5120 ANGLE = 54117.4195 DIHED = 76271.1130 1-4 NB = 25376.7420 1-4 EEL = 341486.6542 VDWAALS = 230246.6871 EELEC = -2880238.8208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 76899.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644474.3407 EKtot = 487483.4170 EPtot = -2131957.7577 BOND = 20559.5127 ANGLE = 54231.3721 DIHED = 76257.4826 1-4 NB = 25238.6968 1-4 EEL = 341404.6273 VDWAALS = 230260.5764 EELEC = -2879910.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 76900.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644474.9101 EKtot = 488469.5856 EPtot = -2132944.4957 BOND = 20167.7708 ANGLE = 54151.0990 DIHED = 76460.3882 1-4 NB = 25305.4488 1-4 EEL = 341553.7345 VDWAALS = 231036.5513 EELEC = -2881619.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 76900.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644482.3946 EKtot = 487773.2108 EPtot = -2132255.6054 BOND = 20467.5635 ANGLE = 54351.2298 DIHED = 76236.5502 1-4 NB = 25269.1714 1-4 EEL = 341259.6552 VDWAALS = 230744.6787 EELEC = -2880584.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 76900.000 TEMP(K) = 0.27 PRESS = 0.0 Etot = 4.2315 EKtot = 411.6121 EPtot = 412.7563 BOND = 116.4173 ANGLE = 173.4652 DIHED = 100.5436 1-4 NB = 71.1996 1-4 EEL = 161.5205 VDWAALS = 696.5844 EELEC = 874.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.2536 Ewald error estimate: 0.1931E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10835.96 24.14 | Nonbond 31958.97 71.21 | Bond 11.93 0.03 | Angle 93.05 0.21 | Dihedral 386.68 0.86 | Shake 812.97 1.81 | RunMD 782.10 1.74 | Other 0.63 0.00 | ------------------------------ | Total 44882.27 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4154.17 9.26 | Build List 1410.02 3.14 | --------------------------------- | Total 5564.20 12.40 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16461.45 36.68 | Exclude Masked 474.49 1.06 | Other 1458.94 3.25 | --------------------------------- | Total 18394.88 40.98 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 502.47 1.12 | Grid Charges 545.91 1.22 | Scalar Sum 1981.77 4.42 | Gradient Sum 943.70 2.10 | FFT 3802.44 8.47 | --------------------------------- | Total 7776.29 17.33 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.39 0.46 | Image Reassign 14.26 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.22 0.50 | Master Setup CPU time: 5.83 seconds | Master NonSetup CPU time: 46929.05 seconds | Master Total CPU time: 46934.88 seconds 13.04 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47013 seconds | Master Total wall time: 47019 seconds 13.06 hours