------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 11/21/2008 at 03:09:09 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod34.out | INPCRD: 116_1XCK_apo_temp320_prod33.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod34.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod34.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 = 68400.000 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) = 68401.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644614.5992 EKtot = 487833.6584 EPtot = -2132448.2576 BOND = 20608.8539 ANGLE = 54366.3658 DIHED = 76138.6794 1-4 NB = 25274.7737 1-4 EEL = 341024.0806 VDWAALS = 230308.3864 EELEC = -2880169.3973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 68402.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644619.3284 EKtot = 488516.2842 EPtot = -2133135.6126 BOND = 20443.7885 ANGLE = 54292.7623 DIHED = 76146.3519 1-4 NB = 25171.7064 1-4 EEL = 341134.3567 VDWAALS = 229749.3774 EELEC = -2880073.9557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 68403.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644625.4275 EKtot = 487741.3449 EPtot = -2132366.7724 BOND = 20493.1248 ANGLE = 53985.1766 DIHED = 76335.5187 1-4 NB = 25361.9180 1-4 EEL = 341230.8492 VDWAALS = 229817.9127 EELEC = -2879591.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 68404.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644620.6529 EKtot = 487434.1546 EPtot = -2132054.8075 BOND = 20398.1115 ANGLE = 54243.5376 DIHED = 76212.0703 1-4 NB = 25403.7807 1-4 EEL = 341173.0216 VDWAALS = 230810.3632 EELEC = -2880295.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 68405.000 TEMP(K) = 319.66 PRESS = 0.0 Etot = -1644625.3096 EKtot = 488993.8009 EPtot = -2133619.1105 BOND = 20460.8298 ANGLE = 53903.9857 DIHED = 76128.8059 1-4 NB = 25208.3652 1-4 EEL = 341272.1520 VDWAALS = 231466.8031 EELEC = -2882060.0522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 68406.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644616.0756 EKtot = 488147.1734 EPtot = -2132763.2490 BOND = 20506.9228 ANGLE = 54332.4335 DIHED = 76140.2380 1-4 NB = 25195.9515 1-4 EEL = 341019.4061 VDWAALS = 231968.6817 EELEC = -2881926.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 68407.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644622.4277 EKtot = 487984.9506 EPtot = -2132607.3784 BOND = 20316.2653 ANGLE = 54266.2275 DIHED = 76316.9744 1-4 NB = 25247.8452 1-4 EEL = 341237.9860 VDWAALS = 230365.8238 EELEC = -2880358.5007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 68408.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644619.5160 EKtot = 488061.1733 EPtot = -2132680.6893 BOND = 20321.2026 ANGLE = 54222.8183 DIHED = 76258.4277 1-4 NB = 25354.9903 1-4 EEL = 341667.5746 VDWAALS = 231024.1606 EELEC = -2881529.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 68409.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644615.6081 EKtot = 488036.0133 EPtot = -2132651.6214 BOND = 20634.1697 ANGLE = 54114.1811 DIHED = 76264.8095 1-4 NB = 25181.0843 1-4 EEL = 341198.0313 VDWAALS = 229810.1365 EELEC = -2879854.0338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 68410.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644620.9242 EKtot = 487817.8620 EPtot = -2132438.7861 BOND = 20409.1876 ANGLE = 54238.4304 DIHED = 76100.8257 1-4 NB = 25158.0765 1-4 EEL = 341364.0309 VDWAALS = 230506.4422 EELEC = -2880215.7794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 68411.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644612.4035 EKtot = 487278.1570 EPtot = -2131890.5605 BOND = 20405.8254 ANGLE = 54635.9121 DIHED = 76321.0133 1-4 NB = 25251.0477 1-4 EEL = 341253.2926 VDWAALS = 231553.1272 EELEC = -2881310.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 68412.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644611.7944 EKtot = 487826.7110 EPtot = -2132438.5054 BOND = 20549.0124 ANGLE = 54509.9880 DIHED = 76145.7040 1-4 NB = 25352.6026 1-4 EEL = 341389.4078 VDWAALS = 229737.0471 EELEC = -2880122.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 68413.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644612.3861 EKtot = 488163.8350 EPtot = -2132776.2211 BOND = 20691.6451 ANGLE = 54346.0329 DIHED = 76224.9957 1-4 NB = 25345.3019 1-4 EEL = 341093.1643 VDWAALS = 230662.3551 EELEC = -2881139.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 68414.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644626.3318 EKtot = 487948.2381 EPtot = -2132574.5698 BOND = 20442.2615 ANGLE = 54315.6662 DIHED = 76252.9102 1-4 NB = 25339.9213 1-4 EEL = 341450.0489 VDWAALS = 231085.4714 EELEC = -2881460.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 68415.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644617.5932 EKtot = 488019.1264 EPtot = -2132636.7196 BOND = 20315.3964 ANGLE = 54610.0940 DIHED = 76055.5490 1-4 NB = 25348.4538 1-4 EEL = 341372.8054 VDWAALS = 230849.5495 EELEC = -2881188.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 68416.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644618.5904 EKtot = 487521.9195 EPtot = -2132140.5099 BOND = 20395.9887 ANGLE = 54365.8008 DIHED = 76069.7159 1-4 NB = 25135.9201 1-4 EEL = 341259.4725 VDWAALS = 230392.6992 EELEC = -2879760.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 68417.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644621.2448 EKtot = 487920.6751 EPtot = -2132541.9200 BOND = 20515.2834 ANGLE = 54298.1793 DIHED = 76108.8784 1-4 NB = 25135.9297 1-4 EEL = 341411.4717 VDWAALS = 230215.7225 EELEC = -2880227.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 68418.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644616.6300 EKtot = 486830.9999 EPtot = -2131447.6299 BOND = 20821.4521 ANGLE = 54464.8599 DIHED = 76156.5452 1-4 NB = 25272.3358 1-4 EEL = 341266.0638 VDWAALS = 230375.2661 EELEC = -2879804.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 68419.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644618.2890 EKtot = 487383.9659 EPtot = -2132002.2550 BOND = 20372.2296 ANGLE = 54430.0736 DIHED = 76203.8427 1-4 NB = 25264.1216 1-4 EEL = 341372.9045 VDWAALS = 229899.8663 EELEC = -2879545.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 68420.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644616.5657 EKtot = 487719.1124 EPtot = -2132335.6781 BOND = 20449.2591 ANGLE = 54455.3594 DIHED = 76215.3041 1-4 NB = 25348.5110 1-4 EEL = 341493.4330 VDWAALS = 230711.1898 EELEC = -2881008.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 68421.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644620.3707 EKtot = 487972.0380 EPtot = -2132592.4087 BOND = 20427.8074 ANGLE = 54496.2357 DIHED = 76116.2422 1-4 NB = 25301.5841 1-4 EEL = 341366.3266 VDWAALS = 231010.6717 EELEC = -2881311.2765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 68422.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644617.0482 EKtot = 487839.2507 EPtot = -2132456.2989 BOND = 20524.9882 ANGLE = 54390.9622 DIHED = 75952.4623 1-4 NB = 25267.4453 1-4 EEL = 341157.8963 VDWAALS = 229502.5730 EELEC = -2879252.6262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 68423.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644615.1471 EKtot = 487330.8759 EPtot = -2131946.0231 BOND = 20602.3667 ANGLE = 54551.4963 DIHED = 76151.4480 1-4 NB = 25117.7032 1-4 EEL = 341030.7648 VDWAALS = 231124.3257 EELEC = -2880524.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 68424.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644614.0384 EKtot = 488669.4360 EPtot = -2133283.4744 BOND = 20443.1066 ANGLE = 54489.2737 DIHED = 76144.6115 1-4 NB = 25338.6742 1-4 EEL = 341362.3248 VDWAALS = 231165.0145 EELEC = -2882226.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 68425.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644617.4322 EKtot = 487943.9675 EPtot = -2132561.3998 BOND = 20593.9734 ANGLE = 54444.1023 DIHED = 76270.9278 1-4 NB = 25127.8411 1-4 EEL = 341114.9663 VDWAALS = 230176.1311 EELEC = -2880289.3418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 68426.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644613.6962 EKtot = 487419.9628 EPtot = -2132033.6589 BOND = 20406.7309 ANGLE = 54580.3454 DIHED = 76224.1136 1-4 NB = 25177.1255 1-4 EEL = 341333.8909 VDWAALS = 231049.0977 EELEC = -2880804.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 68427.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644619.7462 EKtot = 487605.9506 EPtot = -2132225.6968 BOND = 20370.5778 ANGLE = 54600.0213 DIHED = 76366.0742 1-4 NB = 25258.3764 1-4 EEL = 341276.7172 VDWAALS = 231419.1729 EELEC = -2881516.6365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 68428.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644614.6605 EKtot = 487001.8312 EPtot = -2131616.4917 BOND = 20495.4494 ANGLE = 54795.2383 DIHED = 76202.3025 1-4 NB = 25199.0282 1-4 EEL = 341368.6171 VDWAALS = 229296.5492 EELEC = -2878973.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 68429.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644622.5574 EKtot = 488412.2345 EPtot = -2133034.7919 BOND = 20486.1636 ANGLE = 54366.0520 DIHED = 76208.3562 1-4 NB = 25201.5170 1-4 EEL = 341439.4367 VDWAALS = 231100.4110 EELEC = -2881836.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 68430.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644615.8426 EKtot = 487360.9416 EPtot = -2131976.7843 BOND = 20496.7073 ANGLE = 54240.6561 DIHED = 76114.9940 1-4 NB = 25262.2685 1-4 EEL = 341292.3329 VDWAALS = 230185.2411 EELEC = -2879568.9841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 68431.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644621.7368 EKtot = 488913.9275 EPtot = -2133535.6642 BOND = 20463.5844 ANGLE = 54087.2859 DIHED = 76317.0275 1-4 NB = 25348.1775 1-4 EEL = 341269.3937 VDWAALS = 230127.2611 EELEC = -2881148.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 68432.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644619.8539 EKtot = 487182.3572 EPtot = -2131802.2110 BOND = 20442.9786 ANGLE = 54246.2931 DIHED = 76171.0041 1-4 NB = 25412.1127 1-4 EEL = 341554.3912 VDWAALS = 230915.0442 EELEC = -2880544.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 68433.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644614.8096 EKtot = 487681.8474 EPtot = -2132296.6570 BOND = 20467.6402 ANGLE = 54112.3963 DIHED = 76334.5420 1-4 NB = 25311.9958 1-4 EEL = 341411.1379 VDWAALS = 230976.3674 EELEC = -2880910.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 68434.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644609.1132 EKtot = 487679.7926 EPtot = -2132288.9058 BOND = 20655.5495 ANGLE = 54207.7160 DIHED = 76252.2641 1-4 NB = 25182.5985 1-4 EEL = 341204.2455 VDWAALS = 230408.2625 EELEC = -2880199.5419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 68435.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644614.5791 EKtot = 488533.6687 EPtot = -2133148.2478 BOND = 20543.9292 ANGLE = 54175.5703 DIHED = 76213.2140 1-4 NB = 25241.7621 1-4 EEL = 341191.6101 VDWAALS = 231633.2767 EELEC = -2882147.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 68436.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644616.4842 EKtot = 487367.8054 EPtot = -2131984.2896 BOND = 20503.7262 ANGLE = 54435.7735 DIHED = 76095.9709 1-4 NB = 25327.4378 1-4 EEL = 341465.3648 VDWAALS = 229356.6353 EELEC = -2879169.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 68437.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644614.8781 EKtot = 487175.5538 EPtot = -2131790.4318 BOND = 20468.4534 ANGLE = 54133.0261 DIHED = 76303.8106 1-4 NB = 25342.2444 1-4 EEL = 341279.5855 VDWAALS = 230761.8844 EELEC = -2880079.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 68438.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644614.3647 EKtot = 487857.0234 EPtot = -2132471.3880 BOND = 20526.0292 ANGLE = 54327.4583 DIHED = 76263.7813 1-4 NB = 25215.4149 1-4 EEL = 341529.8153 VDWAALS = 230433.1143 EELEC = -2880767.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 68439.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644620.7836 EKtot = 487521.0747 EPtot = -2132141.8582 BOND = 20454.5901 ANGLE = 54226.4885 DIHED = 76255.7815 1-4 NB = 25427.6520 1-4 EEL = 341254.2052 VDWAALS = 230288.7975 EELEC = -2880049.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 68440.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644618.7591 EKtot = 487487.3099 EPtot = -2132106.0690 BOND = 20618.1252 ANGLE = 54320.9540 DIHED = 76217.3606 1-4 NB = 25345.6772 1-4 EEL = 341070.6418 VDWAALS = 231026.4516 EELEC = -2880705.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 68441.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644621.9323 EKtot = 487636.2331 EPtot = -2132258.1655 BOND = 20429.8008 ANGLE = 54153.7762 DIHED = 76221.8597 1-4 NB = 25318.6328 1-4 EEL = 341329.8822 VDWAALS = 229918.2859 EELEC = -2879630.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 68442.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644616.2010 EKtot = 487097.3580 EPtot = -2131713.5590 BOND = 20368.2192 ANGLE = 54488.3910 DIHED = 76293.1000 1-4 NB = 25253.9445 1-4 EEL = 341302.1679 VDWAALS = 229733.9747 EELEC = -2879153.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 68443.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644616.1523 EKtot = 487734.0676 EPtot = -2132350.2199 BOND = 20253.2656 ANGLE = 54639.7467 DIHED = 76387.9284 1-4 NB = 25170.8766 1-4 EEL = 341338.0547 VDWAALS = 230367.0907 EELEC = -2880507.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 68444.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644620.5199 EKtot = 487572.2815 EPtot = -2132192.8014 BOND = 20575.8989 ANGLE = 54155.1159 DIHED = 76341.9377 1-4 NB = 25267.1519 1-4 EEL = 341393.2536 VDWAALS = 229977.4035 EELEC = -2879903.5628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 68445.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644621.2598 EKtot = 488187.7167 EPtot = -2132808.9765 BOND = 20361.5410 ANGLE = 54250.4411 DIHED = 76245.8893 1-4 NB = 25243.8146 1-4 EEL = 341342.5607 VDWAALS = 231468.3801 EELEC = -2881721.6034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 68446.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644613.2755 EKtot = 488453.0438 EPtot = -2133066.3193 BOND = 20417.2035 ANGLE = 54150.4434 DIHED = 76257.4162 1-4 NB = 25389.6118 1-4 EEL = 341447.2626 VDWAALS = 230766.9739 EELEC = -2881495.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 68447.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644612.2714 EKtot = 487839.7394 EPtot = -2132452.0108 BOND = 20661.2750 ANGLE = 54254.5898 DIHED = 76269.7213 1-4 NB = 25339.3584 1-4 EEL = 341303.6801 VDWAALS = 230743.2888 EELEC = -2881023.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 68448.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644615.4211 EKtot = 487870.0095 EPtot = -2132485.4305 BOND = 20545.3641 ANGLE = 54177.1516 DIHED = 76317.0762 1-4 NB = 25314.8495 1-4 EEL = 341227.6632 VDWAALS = 231258.8863 EELEC = -2881326.4215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 68449.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644618.2855 EKtot = 488250.2666 EPtot = -2132868.5521 BOND = 20511.0338 ANGLE = 54122.8376 DIHED = 76248.1926 1-4 NB = 25205.8928 1-4 EEL = 341253.8093 VDWAALS = 230308.2521 EELEC = -2880518.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 68450.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644617.2257 EKtot = 487796.5537 EPtot = -2132413.7794 BOND = 20443.2633 ANGLE = 54336.8841 DIHED = 76211.8227 1-4 NB = 25201.3067 1-4 EEL = 341073.3383 VDWAALS = 229838.6674 EELEC = -2879519.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 68451.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644619.6606 EKtot = 487093.9999 EPtot = -2131713.6605 BOND = 20655.6297 ANGLE = 54115.6016 DIHED = 76324.5031 1-4 NB = 25319.4958 1-4 EEL = 341218.0785 VDWAALS = 231303.0751 EELEC = -2880650.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 68452.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644616.8881 EKtot = 487321.6238 EPtot = -2131938.5119 BOND = 20363.9410 ANGLE = 54446.2210 DIHED = 76241.0097 1-4 NB = 25350.1056 1-4 EEL = 341253.3054 VDWAALS = 231259.3576 EELEC = -2880852.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 68453.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644616.1429 EKtot = 488329.7638 EPtot = -2132945.9067 BOND = 20487.0160 ANGLE = 54237.8627 DIHED = 76054.4745 1-4 NB = 25256.7471 1-4 EEL = 341154.6683 VDWAALS = 230881.3861 EELEC = -2881018.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 68454.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644621.5069 EKtot = 487178.8125 EPtot = -2131800.3194 BOND = 20344.0420 ANGLE = 54380.5653 DIHED = 76333.2277 1-4 NB = 25183.6261 1-4 EEL = 341303.9466 VDWAALS = 230809.0456 EELEC = -2880154.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 68455.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644622.1459 EKtot = 487724.8401 EPtot = -2132346.9860 BOND = 20351.4438 ANGLE = 54062.6981 DIHED = 76142.8122 1-4 NB = 25316.9566 1-4 EEL = 341236.5865 VDWAALS = 229961.7807 EELEC = -2879419.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 68456.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644616.5235 EKtot = 487600.4713 EPtot = -2132216.9948 BOND = 20502.4183 ANGLE = 54336.7422 DIHED = 76304.0874 1-4 NB = 25211.4986 1-4 EEL = 341439.2972 VDWAALS = 230476.6524 EELEC = -2880487.6909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 68457.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644616.9414 EKtot = 487368.8529 EPtot = -2131985.7943 BOND = 20468.0199 ANGLE = 54171.0638 DIHED = 76261.8584 1-4 NB = 25245.0665 1-4 EEL = 341449.2964 VDWAALS = 230038.3298 EELEC = -2879619.4290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 68458.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644614.5111 EKtot = 488073.6817 EPtot = -2132688.1929 BOND = 20546.0426 ANGLE = 54272.6049 DIHED = 76405.0168 1-4 NB = 25206.3918 1-4 EEL = 341185.3399 VDWAALS = 229933.7702 EELEC = -2880237.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 68459.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644617.9262 EKtot = 487580.4728 EPtot = -2132198.3990 BOND = 20426.9937 ANGLE = 54224.6220 DIHED = 76198.3529 1-4 NB = 25325.1696 1-4 EEL = 341514.0814 VDWAALS = 229170.4124 EELEC = -2879058.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 68460.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644618.0186 EKtot = 488185.1304 EPtot = -2132803.1490 BOND = 20466.5134 ANGLE = 54071.3708 DIHED = 76246.9569 1-4 NB = 25305.4232 1-4 EEL = 341264.8218 VDWAALS = 229727.8887 EELEC = -2879886.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 68461.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644613.9685 EKtot = 487453.1200 EPtot = -2132067.0886 BOND = 20409.0577 ANGLE = 54382.3554 DIHED = 76226.6092 1-4 NB = 25229.4922 1-4 EEL = 341374.6759 VDWAALS = 230774.7360 EELEC = -2880464.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 68462.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644617.7821 EKtot = 487595.8972 EPtot = -2132213.6793 BOND = 20444.3459 ANGLE = 53940.1956 DIHED = 76220.3010 1-4 NB = 25317.3257 1-4 EEL = 341421.8988 VDWAALS = 231810.1697 EELEC = -2881367.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 68463.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644622.4086 EKtot = 488056.1347 EPtot = -2132678.5433 BOND = 20426.1512 ANGLE = 54087.0484 DIHED = 76228.6433 1-4 NB = 25216.6193 1-4 EEL = 341315.5066 VDWAALS = 231560.7133 EELEC = -2881513.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 68464.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644618.3991 EKtot = 487573.2539 EPtot = -2132191.6529 BOND = 20304.6700 ANGLE = 54255.1782 DIHED = 76266.2027 1-4 NB = 25329.1716 1-4 EEL = 341196.2149 VDWAALS = 230712.8241 EELEC = -2880255.9146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 68465.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644618.0306 EKtot = 487603.7956 EPtot = -2132221.8261 BOND = 20663.4426 ANGLE = 54065.1490 DIHED = 76249.4099 1-4 NB = 25163.7360 1-4 EEL = 341124.1063 VDWAALS = 231428.8375 EELEC = -2880916.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 68466.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644609.8377 EKtot = 487401.0264 EPtot = -2132010.8641 BOND = 20543.7339 ANGLE = 54284.3118 DIHED = 76136.3761 1-4 NB = 25290.5804 1-4 EEL = 341410.6138 VDWAALS = 230862.7715 EELEC = -2880539.2515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 68467.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644612.2493 EKtot = 487828.1549 EPtot = -2132440.4043 BOND = 20450.8242 ANGLE = 54338.9145 DIHED = 76203.5937 1-4 NB = 25264.7248 1-4 EEL = 341447.5922 VDWAALS = 231753.5776 EELEC = -2881899.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 68468.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644615.6353 EKtot = 488122.9188 EPtot = -2132738.5541 BOND = 20466.2397 ANGLE = 54179.6808 DIHED = 76031.8201 1-4 NB = 25208.7289 1-4 EEL = 341247.7653 VDWAALS = 229882.0659 EELEC = -2879754.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 68469.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644608.2614 EKtot = 487606.4094 EPtot = -2132214.6707 BOND = 20363.0648 ANGLE = 54315.8204 DIHED = 76229.0510 1-4 NB = 25264.8429 1-4 EEL = 341353.6566 VDWAALS = 229981.0883 EELEC = -2879722.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 68470.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644619.2153 EKtot = 487532.7560 EPtot = -2132151.9713 BOND = 20408.6166 ANGLE = 54117.6078 DIHED = 76137.6623 1-4 NB = 25195.5562 1-4 EEL = 341118.7270 VDWAALS = 229297.2314 EELEC = -2878427.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 68471.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644618.2812 EKtot = 487244.3111 EPtot = -2131862.5923 BOND = 20500.5856 ANGLE = 54172.9003 DIHED = 76403.2471 1-4 NB = 25223.9771 1-4 EEL = 341448.4157 VDWAALS = 230601.0410 EELEC = -2880212.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 68472.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644615.5014 EKtot = 487329.6494 EPtot = -2131945.1508 BOND = 20354.8111 ANGLE = 54159.3491 DIHED = 76246.8151 1-4 NB = 25199.2990 1-4 EEL = 341437.0157 VDWAALS = 229683.9431 EELEC = -2879026.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 68473.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644617.0646 EKtot = 488297.4531 EPtot = -2132914.5177 BOND = 20429.6484 ANGLE = 54422.5563 DIHED = 76203.9214 1-4 NB = 25263.6547 1-4 EEL = 341307.6919 VDWAALS = 230391.4401 EELEC = -2880933.4304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 68474.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644618.9722 EKtot = 488197.9936 EPtot = -2132816.9657 BOND = 20393.9192 ANGLE = 54212.9826 DIHED = 76284.9157 1-4 NB = 25279.8188 1-4 EEL = 341383.8214 VDWAALS = 230267.5916 EELEC = -2880640.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 68475.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644614.4392 EKtot = 486853.8848 EPtot = -2131468.3240 BOND = 20472.0272 ANGLE = 54549.0368 DIHED = 76068.8704 1-4 NB = 25319.1713 1-4 EEL = 341600.5034 VDWAALS = 230067.4576 EELEC = -2879545.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 68476.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644616.3148 EKtot = 488034.9654 EPtot = -2132651.2802 BOND = 20493.9999 ANGLE = 54161.1993 DIHED = 76182.8502 1-4 NB = 25184.7308 1-4 EEL = 341459.9115 VDWAALS = 230692.2498 EELEC = -2880826.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 68477.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644617.4731 EKtot = 488444.2933 EPtot = -2133061.7664 BOND = 20486.0657 ANGLE = 53963.1658 DIHED = 76117.0983 1-4 NB = 25205.2485 1-4 EEL = 341476.0399 VDWAALS = 230201.3441 EELEC = -2880510.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 68478.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644618.4363 EKtot = 487261.6866 EPtot = -2131880.1229 BOND = 20578.8633 ANGLE = 54370.9583 DIHED = 76170.4262 1-4 NB = 25193.1347 1-4 EEL = 341144.2705 VDWAALS = 229829.8634 EELEC = -2879167.6394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 68479.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644617.5677 EKtot = 487730.3785 EPtot = -2132347.9462 BOND = 20524.3520 ANGLE = 54341.6743 DIHED = 76319.1779 1-4 NB = 25168.5068 1-4 EEL = 341175.1439 VDWAALS = 231187.3721 EELEC = -2881064.1733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 68480.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644617.1861 EKtot = 488058.5533 EPtot = -2132675.7394 BOND = 20358.7702 ANGLE = 54359.5429 DIHED = 76272.9701 1-4 NB = 25277.4854 1-4 EEL = 341395.7999 VDWAALS = 231715.1325 EELEC = -2882055.4404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 68481.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644610.8413 EKtot = 487040.9512 EPtot = -2131651.7924 BOND = 20499.6698 ANGLE = 54327.1059 DIHED = 76196.2360 1-4 NB = 25346.1968 1-4 EEL = 341354.8050 VDWAALS = 229996.9153 EELEC = -2879372.7213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 68482.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644609.8259 EKtot = 487534.0217 EPtot = -2132143.8475 BOND = 20362.5733 ANGLE = 54481.2929 DIHED = 76445.0936 1-4 NB = 25225.7376 1-4 EEL = 341349.3513 VDWAALS = 231817.6843 EELEC = -2881825.5806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 68483.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644615.5725 EKtot = 487150.1071 EPtot = -2131765.6796 BOND = 20328.3069 ANGLE = 54464.5143 DIHED = 76317.5363 1-4 NB = 25237.7856 1-4 EEL = 341467.1638 VDWAALS = 231084.4971 EELEC = -2880665.4836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 68484.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644615.1388 EKtot = 488442.8619 EPtot = -2133058.0007 BOND = 20331.3887 ANGLE = 54320.3305 DIHED = 76213.1099 1-4 NB = 25361.0212 1-4 EEL = 341116.0849 VDWAALS = 231263.0435 EELEC = -2881662.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 68485.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644619.1754 EKtot = 487543.7334 EPtot = -2132162.9088 BOND = 20305.0160 ANGLE = 54374.2533 DIHED = 76148.0111 1-4 NB = 25275.4480 1-4 EEL = 341471.6413 VDWAALS = 232102.5965 EELEC = -2881839.8750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 68486.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644617.6930 EKtot = 488028.1163 EPtot = -2132645.8094 BOND = 20629.2528 ANGLE = 54133.1921 DIHED = 76087.9048 1-4 NB = 25247.3524 1-4 EEL = 341407.5412 VDWAALS = 232088.6242 EELEC = -2882239.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 68487.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644621.6873 EKtot = 488367.3499 EPtot = -2132989.0371 BOND = 20482.4727 ANGLE = 54024.6237 DIHED = 76053.8427 1-4 NB = 25322.2836 1-4 EEL = 341358.5666 VDWAALS = 230519.1940 EELEC = -2880750.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 68488.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644621.8181 EKtot = 488314.0826 EPtot = -2132935.9007 BOND = 20460.6140 ANGLE = 54090.3172 DIHED = 76271.2260 1-4 NB = 25293.0769 1-4 EEL = 341507.7380 VDWAALS = 230060.6403 EELEC = -2880619.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 68489.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644616.3387 EKtot = 487602.3127 EPtot = -2132218.6514 BOND = 20601.5527 ANGLE = 54369.7037 DIHED = 76217.2883 1-4 NB = 25100.5690 1-4 EEL = 341139.0383 VDWAALS = 230184.5102 EELEC = -2879831.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 68490.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644615.1055 EKtot = 487627.8802 EPtot = -2132242.9857 BOND = 20338.9228 ANGLE = 54406.3580 DIHED = 76208.5999 1-4 NB = 25320.6413 1-4 EEL = 341466.7499 VDWAALS = 232537.3374 EELEC = -2882521.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 68491.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644609.4913 EKtot = 487613.1900 EPtot = -2132222.6813 BOND = 20718.7079 ANGLE = 54149.6827 DIHED = 76127.9719 1-4 NB = 25229.5421 1-4 EEL = 341527.5271 VDWAALS = 231274.9048 EELEC = -2881251.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 68492.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644608.0468 EKtot = 487565.1246 EPtot = -2132173.1714 BOND = 20495.7231 ANGLE = 54174.7923 DIHED = 76294.1848 1-4 NB = 25182.1217 1-4 EEL = 341490.9507 VDWAALS = 230434.2238 EELEC = -2880245.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 68493.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644610.0407 EKtot = 487296.6159 EPtot = -2131906.6566 BOND = 20360.7259 ANGLE = 54259.0600 DIHED = 76192.0611 1-4 NB = 25167.7233 1-4 EEL = 341458.1570 VDWAALS = 229835.0782 EELEC = -2879179.4621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 68494.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644605.9480 EKtot = 487375.7855 EPtot = -2131981.7336 BOND = 20467.4961 ANGLE = 54354.6311 DIHED = 76126.8173 1-4 NB = 25281.0969 1-4 EEL = 341639.5063 VDWAALS = 230201.8737 EELEC = -2880053.1549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 68495.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644611.1718 EKtot = 488218.4424 EPtot = -2132829.6142 BOND = 20520.9387 ANGLE = 54021.8356 DIHED = 76265.1979 1-4 NB = 25227.6140 1-4 EEL = 341321.8017 VDWAALS = 230388.5313 EELEC = -2880575.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 68496.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644612.0342 EKtot = 487131.8733 EPtot = -2131743.9075 BOND = 20449.0366 ANGLE = 54120.8357 DIHED = 76033.4691 1-4 NB = 25266.1954 1-4 EEL = 341397.9927 VDWAALS = 229248.0744 EELEC = -2878259.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 68497.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644616.1944 EKtot = 487894.1577 EPtot = -2132510.3521 BOND = 20333.1610 ANGLE = 54262.9914 DIHED = 76315.9288 1-4 NB = 25254.8552 1-4 EEL = 341581.9713 VDWAALS = 230139.2248 EELEC = -2880398.4846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 68498.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644614.2413 EKtot = 488140.9970 EPtot = -2132755.2383 BOND = 20430.2358 ANGLE = 54232.2882 DIHED = 76210.4087 1-4 NB = 25349.0724 1-4 EEL = 341280.8928 VDWAALS = 229940.0102 EELEC = -2880198.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 68499.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644611.6218 EKtot = 488498.0008 EPtot = -2133109.6226 BOND = 20510.6000 ANGLE = 54090.9565 DIHED = 76210.4881 1-4 NB = 25263.5219 1-4 EEL = 341444.6760 VDWAALS = 231700.5912 EELEC = -2882330.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 68500.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644614.7527 EKtot = 488191.8415 EPtot = -2132806.5942 BOND = 20423.2527 ANGLE = 54121.5214 DIHED = 76146.4764 1-4 NB = 25202.9474 1-4 EEL = 341606.0064 VDWAALS = 231136.9823 EELEC = -2881443.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 68501.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644613.2760 EKtot = 487381.5031 EPtot = -2131994.7792 BOND = 20352.3859 ANGLE = 54211.3931 DIHED = 76395.7151 1-4 NB = 25247.1166 1-4 EEL = 341219.0404 VDWAALS = 231831.2240 EELEC = -2881251.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 68502.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644612.4885 EKtot = 487684.5599 EPtot = -2132297.0483 BOND = 20329.1202 ANGLE = 54311.4271 DIHED = 76071.4165 1-4 NB = 25304.9477 1-4 EEL = 341202.5240 VDWAALS = 229409.3160 EELEC = -2878925.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 68503.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644614.3833 EKtot = 487212.2910 EPtot = -2131826.6742 BOND = 20519.8253 ANGLE = 54082.2110 DIHED = 76082.2007 1-4 NB = 25214.7873 1-4 EEL = 341350.6930 VDWAALS = 228655.4901 EELEC = -2877731.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 68504.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644609.1612 EKtot = 486842.8401 EPtot = -2131452.0013 BOND = 20611.4965 ANGLE = 54032.6848 DIHED = 76079.1107 1-4 NB = 25206.5857 1-4 EEL = 341341.9444 VDWAALS = 229880.6781 EELEC = -2878604.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 68505.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644617.4993 EKtot = 488379.7994 EPtot = -2132997.2987 BOND = 20548.1651 ANGLE = 54012.4814 DIHED = 76252.4703 1-4 NB = 25247.7538 1-4 EEL = 341242.2914 VDWAALS = 230670.7845 EELEC = -2880971.2453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 68506.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644606.4983 EKtot = 488258.8793 EPtot = -2132865.3776 BOND = 20358.6141 ANGLE = 54460.2179 DIHED = 76248.3000 1-4 NB = 25261.4107 1-4 EEL = 341152.9109 VDWAALS = 230880.9181 EELEC = -2881227.7493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 68507.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644612.0599 EKtot = 487183.9842 EPtot = -2131796.0441 BOND = 20132.5452 ANGLE = 54388.7605 DIHED = 76221.1396 1-4 NB = 25315.4857 1-4 EEL = 341130.6347 VDWAALS = 231373.0211 EELEC = -2880357.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 68508.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644612.3581 EKtot = 487989.1838 EPtot = -2132601.5419 BOND = 20574.5495 ANGLE = 54114.8041 DIHED = 76162.4262 1-4 NB = 25219.2337 1-4 EEL = 341491.0490 VDWAALS = 229833.3109 EELEC = -2879996.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 68509.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644620.8283 EKtot = 487720.9391 EPtot = -2132341.7673 BOND = 20468.4907 ANGLE = 54078.9635 DIHED = 76154.2620 1-4 NB = 25284.9090 1-4 EEL = 341179.2884 VDWAALS = 230545.2664 EELEC = -2880052.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 68510.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644618.7584 EKtot = 487968.0610 EPtot = -2132586.8194 BOND = 20483.2083 ANGLE = 53931.5450 DIHED = 76432.3029 1-4 NB = 25299.0959 1-4 EEL = 341224.5446 VDWAALS = 230783.2136 EELEC = -2880740.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 68511.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644614.1361 EKtot = 487565.9187 EPtot = -2132180.0548 BOND = 20503.9250 ANGLE = 54131.5986 DIHED = 76284.5179 1-4 NB = 25357.4843 1-4 EEL = 341418.1102 VDWAALS = 230537.8025 EELEC = -2880413.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 68512.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644611.7062 EKtot = 487595.6411 EPtot = -2132207.3472 BOND = 20346.2368 ANGLE = 54331.6107 DIHED = 76360.9112 1-4 NB = 25247.2273 1-4 EEL = 341349.5227 VDWAALS = 231005.4275 EELEC = -2880848.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 68513.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644607.8654 EKtot = 487184.5781 EPtot = -2131792.4435 BOND = 20442.1489 ANGLE = 54742.8273 DIHED = 76274.3123 1-4 NB = 25126.2944 1-4 EEL = 341007.2787 VDWAALS = 231696.4234 EELEC = -2881081.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 68514.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644610.7708 EKtot = 487464.2421 EPtot = -2132075.0129 BOND = 20389.3328 ANGLE = 54491.7370 DIHED = 76257.2751 1-4 NB = 25234.3391 1-4 EEL = 341204.5991 VDWAALS = 230736.2276 EELEC = -2880388.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 68515.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644615.4204 EKtot = 487940.1560 EPtot = -2132555.5764 BOND = 20221.6797 ANGLE = 54265.3796 DIHED = 76261.9590 1-4 NB = 25297.6341 1-4 EEL = 341267.0850 VDWAALS = 230693.0192 EELEC = -2880562.3329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 68516.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644613.3687 EKtot = 487382.2488 EPtot = -2131995.6176 BOND = 20526.5273 ANGLE = 54190.7148 DIHED = 76272.8639 1-4 NB = 25209.9487 1-4 EEL = 341235.2183 VDWAALS = 230495.5928 EELEC = -2879926.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 68517.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644618.5767 EKtot = 488162.0013 EPtot = -2132780.5780 BOND = 20319.9706 ANGLE = 54083.8893 DIHED = 76278.5780 1-4 NB = 25368.0097 1-4 EEL = 341550.3364 VDWAALS = 231080.4526 EELEC = -2881461.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 68518.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644606.2742 EKtot = 486664.4180 EPtot = -2131270.6922 BOND = 20585.6306 ANGLE = 54208.1013 DIHED = 76167.5655 1-4 NB = 25300.2468 1-4 EEL = 341537.7165 VDWAALS = 230820.3587 EELEC = -2879890.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 68519.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644614.7931 EKtot = 488153.4561 EPtot = -2132768.2492 BOND = 20488.1772 ANGLE = 54159.6474 DIHED = 76242.7907 1-4 NB = 25193.1368 1-4 EEL = 341202.5294 VDWAALS = 232085.5108 EELEC = -2882140.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 68520.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644612.4045 EKtot = 487679.2444 EPtot = -2132291.6489 BOND = 20527.0140 ANGLE = 54335.1164 DIHED = 76082.3939 1-4 NB = 25301.4133 1-4 EEL = 341387.7446 VDWAALS = 229569.7225 EELEC = -2879495.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 68521.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644615.4608 EKtot = 487913.8024 EPtot = -2132529.2632 BOND = 20271.2568 ANGLE = 53871.3760 DIHED = 76187.4991 1-4 NB = 25241.4770 1-4 EEL = 341163.6462 VDWAALS = 230986.6096 EELEC = -2880251.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 68522.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644608.0387 EKtot = 487539.1207 EPtot = -2132147.1594 BOND = 20421.6299 ANGLE = 54330.9862 DIHED = 76129.2687 1-4 NB = 25170.4577 1-4 EEL = 341163.7358 VDWAALS = 230002.7761 EELEC = -2879366.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 68523.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644613.7780 EKtot = 487169.6805 EPtot = -2131783.4585 BOND = 20274.7404 ANGLE = 54443.9581 DIHED = 75970.7820 1-4 NB = 25153.5126 1-4 EEL = 341351.4488 VDWAALS = 230964.4737 EELEC = -2879942.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 68524.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644612.0206 EKtot = 487913.0187 EPtot = -2132525.0393 BOND = 20509.0341 ANGLE = 54278.2245 DIHED = 76269.1319 1-4 NB = 25285.1225 1-4 EEL = 341205.6815 VDWAALS = 230148.2770 EELEC = -2880220.5108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 68525.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644614.3328 EKtot = 487874.2348 EPtot = -2132488.5676 BOND = 20375.0583 ANGLE = 54112.2007 DIHED = 76209.5514 1-4 NB = 25355.2490 1-4 EEL = 341548.6861 VDWAALS = 231039.4355 EELEC = -2881128.7485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 68526.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644614.4152 EKtot = 488166.6671 EPtot = -2132781.0823 BOND = 20412.3102 ANGLE = 54021.8969 DIHED = 76190.6269 1-4 NB = 25255.4764 1-4 EEL = 341327.1858 VDWAALS = 230685.1917 EELEC = -2880673.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 68527.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644617.0564 EKtot = 487635.9337 EPtot = -2132252.9901 BOND = 20498.6611 ANGLE = 54380.6811 DIHED = 76189.4660 1-4 NB = 25189.6720 1-4 EEL = 341367.7727 VDWAALS = 231351.4948 EELEC = -2881230.7378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 68528.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644620.8414 EKtot = 488278.4488 EPtot = -2132899.2902 BOND = 20407.7737 ANGLE = 54112.9111 DIHED = 76216.8297 1-4 NB = 25209.4642 1-4 EEL = 341264.6753 VDWAALS = 232412.3641 EELEC = -2882523.3082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 68529.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644616.1065 EKtot = 488029.0050 EPtot = -2132645.1115 BOND = 20422.5879 ANGLE = 54152.0567 DIHED = 76013.7488 1-4 NB = 25283.1809 1-4 EEL = 341505.1772 VDWAALS = 231068.2418 EELEC = -2881090.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 68530.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644615.6529 EKtot = 488071.2482 EPtot = -2132686.9011 BOND = 20495.2028 ANGLE = 54362.5557 DIHED = 76177.4044 1-4 NB = 25273.1540 1-4 EEL = 341252.5268 VDWAALS = 230732.2287 EELEC = -2880979.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 68531.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644619.6570 EKtot = 487621.2044 EPtot = -2132240.8614 BOND = 20507.2936 ANGLE = 54444.7565 DIHED = 76240.9429 1-4 NB = 25363.5736 1-4 EEL = 341426.9302 VDWAALS = 229567.9276 EELEC = -2879792.2856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 68532.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644620.9464 EKtot = 488767.9281 EPtot = -2133388.8746 BOND = 20620.0317 ANGLE = 53894.3550 DIHED = 76078.3160 1-4 NB = 25229.9654 1-4 EEL = 341605.3735 VDWAALS = 230802.7784 EELEC = -2881619.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 68533.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644619.2673 EKtot = 488394.0635 EPtot = -2133013.3308 BOND = 20541.6877 ANGLE = 54266.4618 DIHED = 76135.7338 1-4 NB = 25231.7383 1-4 EEL = 341349.3929 VDWAALS = 230274.4126 EELEC = -2880812.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 68534.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644615.8235 EKtot = 488201.3013 EPtot = -2132817.1249 BOND = 20709.3633 ANGLE = 54473.0579 DIHED = 76103.2052 1-4 NB = 25176.7922 1-4 EEL = 341127.7980 VDWAALS = 230102.7850 EELEC = -2880510.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 68535.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644614.9942 EKtot = 487729.4897 EPtot = -2132344.4839 BOND = 20336.6470 ANGLE = 54382.4197 DIHED = 76476.8807 1-4 NB = 25270.9831 1-4 EEL = 341427.6404 VDWAALS = 231252.1450 EELEC = -2881491.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 68536.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644613.6117 EKtot = 487690.8574 EPtot = -2132304.4692 BOND = 20316.2750 ANGLE = 54322.1507 DIHED = 76317.7665 1-4 NB = 25349.6933 1-4 EEL = 341431.0290 VDWAALS = 229763.6919 EELEC = -2879805.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 68537.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644616.6470 EKtot = 488607.6179 EPtot = -2133224.2649 BOND = 20574.5070 ANGLE = 54309.5919 DIHED = 76307.4373 1-4 NB = 25179.5242 1-4 EEL = 341210.1032 VDWAALS = 231056.5406 EELEC = -2881861.9690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 68538.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644611.8309 EKtot = 487414.6223 EPtot = -2132026.4531 BOND = 20397.3831 ANGLE = 54554.6485 DIHED = 76213.1212 1-4 NB = 25246.6205 1-4 EEL = 341367.3983 VDWAALS = 229898.0778 EELEC = -2879703.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 68539.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644622.0449 EKtot = 487675.6850 EPtot = -2132297.7299 BOND = 20280.4800 ANGLE = 54441.9945 DIHED = 76240.4241 1-4 NB = 25329.8149 1-4 EEL = 341390.8201 VDWAALS = 230229.2286 EELEC = -2880210.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 68540.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644612.8073 EKtot = 488015.3339 EPtot = -2132628.1412 BOND = 20403.1690 ANGLE = 54359.1783 DIHED = 76373.5247 1-4 NB = 25211.2537 1-4 EEL = 341120.2257 VDWAALS = 231310.2694 EELEC = -2881405.7620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 68541.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644612.1532 EKtot = 487312.8510 EPtot = -2131925.0042 BOND = 20489.0429 ANGLE = 54220.4590 DIHED = 76333.0500 1-4 NB = 25190.3696 1-4 EEL = 341059.7843 VDWAALS = 231010.1792 EELEC = -2880227.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 68542.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644624.2926 EKtot = 488495.1052 EPtot = -2133119.3978 BOND = 20172.5589 ANGLE = 54172.3053 DIHED = 76339.8378 1-4 NB = 25258.8971 1-4 EEL = 341326.4021 VDWAALS = 230205.1209 EELEC = -2880594.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 68543.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644622.6222 EKtot = 488162.7122 EPtot = -2132785.3344 BOND = 20386.8796 ANGLE = 54104.4719 DIHED = 76110.9275 1-4 NB = 25393.3998 1-4 EEL = 341400.9396 VDWAALS = 229651.7800 EELEC = -2879833.7328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 68544.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644617.2230 EKtot = 487272.0397 EPtot = -2131889.2628 BOND = 20448.5866 ANGLE = 54193.0557 DIHED = 76204.4387 1-4 NB = 25384.1387 1-4 EEL = 341294.1999 VDWAALS = 230739.8914 EELEC = -2880153.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 68545.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644619.5009 EKtot = 487211.1200 EPtot = -2131830.6209 BOND = 20479.3604 ANGLE = 54217.0354 DIHED = 76220.4303 1-4 NB = 25305.6790 1-4 EEL = 341228.9055 VDWAALS = 231264.4382 EELEC = -2880546.4698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 68546.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644615.1729 EKtot = 487674.6067 EPtot = -2132289.7796 BOND = 20539.9096 ANGLE = 54250.5338 DIHED = 76097.3745 1-4 NB = 25283.7963 1-4 EEL = 341512.7260 VDWAALS = 230073.5421 EELEC = -2880047.6618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 68547.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644615.3220 EKtot = 488764.8022 EPtot = -2133380.1243 BOND = 20553.6616 ANGLE = 54095.2311 DIHED = 75994.6210 1-4 NB = 25129.4020 1-4 EEL = 341066.5643 VDWAALS = 230606.2898 EELEC = -2880825.8940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 68548.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644611.9680 EKtot = 488042.1548 EPtot = -2132654.1228 BOND = 20579.2408 ANGLE = 54047.3585 DIHED = 76343.0104 1-4 NB = 25253.6063 1-4 EEL = 341361.8213 VDWAALS = 231402.6845 EELEC = -2881641.8446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 68549.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644609.7306 EKtot = 487309.0824 EPtot = -2131918.8130 BOND = 20407.6039 ANGLE = 54184.8184 DIHED = 76221.8034 1-4 NB = 25209.1513 1-4 EEL = 341137.4402 VDWAALS = 230462.2775 EELEC = -2879541.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 68550.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644612.6501 EKtot = 487932.1034 EPtot = -2132544.7535 BOND = 20373.5797 ANGLE = 54067.4521 DIHED = 76144.5293 1-4 NB = 25314.6168 1-4 EEL = 341411.4921 VDWAALS = 231479.2364 EELEC = -2881335.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 68551.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644620.0488 EKtot = 487894.2498 EPtot = -2132514.2986 BOND = 20419.9052 ANGLE = 54369.2155 DIHED = 76280.1302 1-4 NB = 25212.9537 1-4 EEL = 341430.7479 VDWAALS = 229004.3768 EELEC = -2879231.6280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 68552.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644615.7796 EKtot = 488477.4129 EPtot = -2133093.1925 BOND = 20449.2795 ANGLE = 54175.4110 DIHED = 76193.4358 1-4 NB = 25302.9380 1-4 EEL = 341328.5853 VDWAALS = 231037.1831 EELEC = -2881580.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 68553.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644618.2059 EKtot = 487711.5995 EPtot = -2132329.8054 BOND = 20442.5737 ANGLE = 54130.5586 DIHED = 76163.5573 1-4 NB = 25150.0242 1-4 EEL = 341196.7233 VDWAALS = 231308.1474 EELEC = -2880721.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 68554.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644615.3432 EKtot = 487861.9387 EPtot = -2132477.2819 BOND = 20388.2331 ANGLE = 54325.1779 DIHED = 76154.3626 1-4 NB = 25239.0165 1-4 EEL = 341387.7756 VDWAALS = 231580.0576 EELEC = -2881551.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 68555.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644617.5705 EKtot = 487836.3752 EPtot = -2132453.9458 BOND = 20278.6189 ANGLE = 54425.4069 DIHED = 76393.1238 1-4 NB = 25225.6918 1-4 EEL = 341402.7223 VDWAALS = 230879.8154 EELEC = -2881059.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 68556.000 TEMP(K) = 318.09 PRESS = 0.0 Etot = -1644617.5342 EKtot = 486592.6980 EPtot = -2131210.2322 BOND = 20415.8520 ANGLE = 54347.2437 DIHED = 76164.9467 1-4 NB = 25292.6105 1-4 EEL = 341465.6104 VDWAALS = 231288.2218 EELEC = -2880184.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 68557.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644618.2125 EKtot = 488308.4281 EPtot = -2132926.6406 BOND = 20096.6391 ANGLE = 54479.9269 DIHED = 76106.9351 1-4 NB = 25388.1358 1-4 EEL = 341379.3875 VDWAALS = 230374.2480 EELEC = -2880751.9130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 68558.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644617.4290 EKtot = 487790.8349 EPtot = -2132408.2640 BOND = 20551.7712 ANGLE = 54321.6479 DIHED = 76313.7375 1-4 NB = 25334.7410 1-4 EEL = 341227.8303 VDWAALS = 231386.6723 EELEC = -2881544.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 68559.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644611.8299 EKtot = 487679.4401 EPtot = -2132291.2700 BOND = 20489.9799 ANGLE = 54085.0519 DIHED = 76255.2338 1-4 NB = 25374.0863 1-4 EEL = 341430.8178 VDWAALS = 231133.9231 EELEC = -2881060.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 68560.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644613.4544 EKtot = 487742.1428 EPtot = -2132355.5971 BOND = 20406.2755 ANGLE = 54048.5161 DIHED = 76178.1832 1-4 NB = 25328.0143 1-4 EEL = 341541.0416 VDWAALS = 229514.8483 EELEC = -2879372.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 68561.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644610.9530 EKtot = 487485.6304 EPtot = -2132096.5834 BOND = 20527.9644 ANGLE = 54327.2090 DIHED = 76259.9047 1-4 NB = 25326.9503 1-4 EEL = 341410.3155 VDWAALS = 230318.9222 EELEC = -2880267.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 68562.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644612.5792 EKtot = 488093.4361 EPtot = -2132706.0153 BOND = 20206.3873 ANGLE = 54172.2858 DIHED = 76169.2445 1-4 NB = 25215.1881 1-4 EEL = 341378.3057 VDWAALS = 231759.4733 EELEC = -2881606.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 68563.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644614.7702 EKtot = 487053.7703 EPtot = -2131668.5405 BOND = 20402.2688 ANGLE = 54244.5263 DIHED = 76212.7551 1-4 NB = 25159.9891 1-4 EEL = 341139.3368 VDWAALS = 230476.7722 EELEC = -2879304.1889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 68564.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644616.3553 EKtot = 488307.2688 EPtot = -2132923.6241 BOND = 20559.7492 ANGLE = 54220.0333 DIHED = 76184.8990 1-4 NB = 25328.9962 1-4 EEL = 341286.4787 VDWAALS = 231067.2284 EELEC = -2881571.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 68565.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644612.8393 EKtot = 487600.5324 EPtot = -2132213.3717 BOND = 20412.7737 ANGLE = 54070.7577 DIHED = 76296.3504 1-4 NB = 25275.5446 1-4 EEL = 341341.2680 VDWAALS = 231150.8632 EELEC = -2880760.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 68566.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644618.1973 EKtot = 488069.9720 EPtot = -2132688.1694 BOND = 20316.9586 ANGLE = 54486.8722 DIHED = 76152.9299 1-4 NB = 25413.7853 1-4 EEL = 341454.5075 VDWAALS = 230944.0687 EELEC = -2881457.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 68567.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644613.0127 EKtot = 487501.8236 EPtot = -2132114.8363 BOND = 20512.0030 ANGLE = 54381.4397 DIHED = 76200.0893 1-4 NB = 25253.9703 1-4 EEL = 341334.6484 VDWAALS = 232006.5389 EELEC = -2881803.5259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 68568.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644619.9045 EKtot = 487570.7451 EPtot = -2132190.6496 BOND = 20454.1704 ANGLE = 54143.7062 DIHED = 76296.1902 1-4 NB = 25334.0008 1-4 EEL = 341504.1702 VDWAALS = 230394.0009 EELEC = -2880316.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 68569.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644617.6160 EKtot = 488163.6321 EPtot = -2132781.2480 BOND = 20449.9923 ANGLE = 54320.3908 DIHED = 76109.2467 1-4 NB = 25277.9975 1-4 EEL = 341368.6741 VDWAALS = 229985.2681 EELEC = -2880292.8176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 68570.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644617.5434 EKtot = 487954.8971 EPtot = -2132572.4406 BOND = 20520.6904 ANGLE = 54114.0782 DIHED = 76182.9110 1-4 NB = 25297.4220 1-4 EEL = 341327.1426 VDWAALS = 231639.6810 EELEC = -2881654.3658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 68571.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644614.8967 EKtot = 487485.4677 EPtot = -2132100.3644 BOND = 20395.9195 ANGLE = 54378.0715 DIHED = 76077.1073 1-4 NB = 25158.4728 1-4 EEL = 341358.7520 VDWAALS = 231216.5979 EELEC = -2880685.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 68572.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644618.2405 EKtot = 488538.3419 EPtot = -2133156.5824 BOND = 20304.2405 ANGLE = 54131.2739 DIHED = 76099.7501 1-4 NB = 25277.2534 1-4 EEL = 341246.3155 VDWAALS = 230291.3293 EELEC = -2880506.7451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 68573.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644615.9728 EKtot = 487695.4471 EPtot = -2132311.4199 BOND = 20474.1447 ANGLE = 54430.2271 DIHED = 76215.8283 1-4 NB = 25248.5707 1-4 EEL = 341184.8697 VDWAALS = 230096.7666 EELEC = -2879961.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 68574.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644613.5855 EKtot = 487789.1749 EPtot = -2132402.7604 BOND = 20503.7895 ANGLE = 54320.7581 DIHED = 76145.0720 1-4 NB = 25323.2219 1-4 EEL = 341408.5605 VDWAALS = 229273.4461 EELEC = -2879377.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 68575.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644617.4522 EKtot = 488033.2364 EPtot = -2132650.6886 BOND = 20361.2732 ANGLE = 54399.8938 DIHED = 76220.2948 1-4 NB = 25410.5738 1-4 EEL = 341777.4077 VDWAALS = 230532.3882 EELEC = -2881352.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 68576.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644617.3817 EKtot = 487189.5059 EPtot = -2131806.8876 BOND = 20388.1674 ANGLE = 54099.0448 DIHED = 76280.6206 1-4 NB = 25321.3872 1-4 EEL = 341677.8293 VDWAALS = 230016.3327 EELEC = -2879590.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 68577.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644620.1638 EKtot = 487931.7776 EPtot = -2132551.9415 BOND = 20173.3619 ANGLE = 54261.5914 DIHED = 76141.2254 1-4 NB = 25270.1056 1-4 EEL = 341328.1054 VDWAALS = 230547.3970 EELEC = -2880273.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 68578.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644620.7085 EKtot = 488602.8428 EPtot = -2133223.5513 BOND = 20182.6266 ANGLE = 54038.8960 DIHED = 76050.8901 1-4 NB = 25298.7108 1-4 EEL = 341498.7194 VDWAALS = 230868.9868 EELEC = -2881162.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 68579.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644607.2065 EKtot = 488075.1114 EPtot = -2132682.3179 BOND = 20644.9276 ANGLE = 54210.6070 DIHED = 76210.2862 1-4 NB = 25172.1011 1-4 EEL = 341311.7090 VDWAALS = 230033.5894 EELEC = -2880265.5382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 68580.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644618.7795 EKtot = 488323.2698 EPtot = -2132942.0493 BOND = 20334.0040 ANGLE = 54213.0500 DIHED = 76025.0288 1-4 NB = 25226.6721 1-4 EEL = 341344.7718 VDWAALS = 231782.0928 EELEC = -2881867.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 68581.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644613.2312 EKtot = 487855.7400 EPtot = -2132468.9712 BOND = 20537.7983 ANGLE = 54221.0639 DIHED = 76280.6034 1-4 NB = 25148.7358 1-4 EEL = 341232.1392 VDWAALS = 230206.6907 EELEC = -2880096.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 68582.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644616.2043 EKtot = 488449.7690 EPtot = -2133065.9733 BOND = 20276.5405 ANGLE = 54310.6662 DIHED = 75971.7140 1-4 NB = 25299.2677 1-4 EEL = 341696.8532 VDWAALS = 230554.6616 EELEC = -2881175.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 68583.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644613.8884 EKtot = 488800.0177 EPtot = -2133413.9061 BOND = 20513.4967 ANGLE = 54132.1840 DIHED = 76304.9854 1-4 NB = 25209.1407 1-4 EEL = 341503.5717 VDWAALS = 230944.2107 EELEC = -2882021.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 68584.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644614.3372 EKtot = 487812.3227 EPtot = -2132426.6599 BOND = 20565.4658 ANGLE = 54390.2382 DIHED = 76199.6726 1-4 NB = 25300.5185 1-4 EEL = 341269.2947 VDWAALS = 230793.1921 EELEC = -2880945.0419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 68585.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644616.8315 EKtot = 487738.0794 EPtot = -2132354.9109 BOND = 20385.7134 ANGLE = 54374.6897 DIHED = 76240.9208 1-4 NB = 25319.5265 1-4 EEL = 341214.3230 VDWAALS = 229513.0094 EELEC = -2879403.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 68586.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644619.5694 EKtot = 487411.9202 EPtot = -2132031.4895 BOND = 20577.4333 ANGLE = 54078.2015 DIHED = 76183.5592 1-4 NB = 25217.3935 1-4 EEL = 341234.3540 VDWAALS = 230416.7467 EELEC = -2879739.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 68587.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644614.3807 EKtot = 487041.2283 EPtot = -2131655.6090 BOND = 20546.2953 ANGLE = 54470.1580 DIHED = 76319.1039 1-4 NB = 25245.7403 1-4 EEL = 341328.3423 VDWAALS = 229124.6727 EELEC = -2878689.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 68588.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644613.3051 EKtot = 487985.2338 EPtot = -2132598.5389 BOND = 20406.7068 ANGLE = 54272.2509 DIHED = 76251.0463 1-4 NB = 25325.6372 1-4 EEL = 341149.1304 VDWAALS = 230214.4595 EELEC = -2880217.7700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 68589.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644613.2766 EKtot = 488457.3944 EPtot = -2133070.6710 BOND = 20466.2011 ANGLE = 54235.9969 DIHED = 76151.2687 1-4 NB = 25301.2882 1-4 EEL = 341344.3813 VDWAALS = 231635.2728 EELEC = -2882205.0801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 68590.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644608.2832 EKtot = 487366.8168 EPtot = -2131975.1000 BOND = 20508.8521 ANGLE = 54039.8428 DIHED = 76147.7842 1-4 NB = 25361.4442 1-4 EEL = 341479.7015 VDWAALS = 230784.4549 EELEC = -2880297.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 68591.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644613.3502 EKtot = 488083.1448 EPtot = -2132696.4950 BOND = 20613.6669 ANGLE = 54176.1517 DIHED = 75977.8087 1-4 NB = 25312.1741 1-4 EEL = 341638.3590 VDWAALS = 228832.7550 EELEC = -2879247.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 68592.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644615.0037 EKtot = 487572.6914 EPtot = -2132187.6950 BOND = 20624.0113 ANGLE = 54320.3756 DIHED = 76375.3866 1-4 NB = 25326.4096 1-4 EEL = 341456.6368 VDWAALS = 231333.7097 EELEC = -2881624.2246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 68593.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644618.2664 EKtot = 488308.4599 EPtot = -2132926.7264 BOND = 20413.6716 ANGLE = 54401.4255 DIHED = 76238.5910 1-4 NB = 25279.1441 1-4 EEL = 341375.6305 VDWAALS = 230191.0707 EELEC = -2880826.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 68594.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644616.5008 EKtot = 488362.0499 EPtot = -2132978.5507 BOND = 20460.7948 ANGLE = 54225.1608 DIHED = 76251.8888 1-4 NB = 25279.4006 1-4 EEL = 341328.7404 VDWAALS = 231046.4088 EELEC = -2881570.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 68595.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644621.2846 EKtot = 488192.8930 EPtot = -2132814.1776 BOND = 20173.7726 ANGLE = 54225.6479 DIHED = 76228.6241 1-4 NB = 25247.6373 1-4 EEL = 341468.0090 VDWAALS = 230395.4149 EELEC = -2880553.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 68596.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644614.8012 EKtot = 487687.3547 EPtot = -2132302.1559 BOND = 20378.4419 ANGLE = 54315.5951 DIHED = 76118.5128 1-4 NB = 25267.4912 1-4 EEL = 341295.6052 VDWAALS = 230908.5556 EELEC = -2880586.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 68597.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644617.9908 EKtot = 487965.0424 EPtot = -2132583.0332 BOND = 20503.5964 ANGLE = 53902.5545 DIHED = 76124.9630 1-4 NB = 25116.4246 1-4 EEL = 341329.2512 VDWAALS = 230443.6454 EELEC = -2880003.4683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 68598.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644614.8331 EKtot = 487797.0509 EPtot = -2132411.8839 BOND = 20614.2958 ANGLE = 54109.8545 DIHED = 76318.5028 1-4 NB = 25217.4643 1-4 EEL = 341515.7867 VDWAALS = 231454.6731 EELEC = -2881642.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 68599.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644611.7389 EKtot = 487349.7471 EPtot = -2131961.4860 BOND = 20429.4593 ANGLE = 54357.5206 DIHED = 76288.2238 1-4 NB = 25296.8757 1-4 EEL = 341337.8274 VDWAALS = 230861.4932 EELEC = -2880532.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 68600.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644611.7279 EKtot = 488197.4089 EPtot = -2132809.1368 BOND = 20557.3888 ANGLE = 54000.7832 DIHED = 76135.5236 1-4 NB = 25339.8645 1-4 EEL = 341366.3581 VDWAALS = 231871.6716 EELEC = -2882080.7267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 68601.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644619.0124 EKtot = 487818.3847 EPtot = -2132437.3971 BOND = 20304.9998 ANGLE = 54291.2753 DIHED = 76048.7148 1-4 NB = 25336.2917 1-4 EEL = 341487.0786 VDWAALS = 230246.8691 EELEC = -2880152.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 68602.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644611.7427 EKtot = 487972.8561 EPtot = -2132584.5988 BOND = 20596.3372 ANGLE = 54294.2934 DIHED = 76186.8604 1-4 NB = 25264.4060 1-4 EEL = 341455.4723 VDWAALS = 231958.9017 EELEC = -2882340.8697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 68603.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644615.1762 EKtot = 487317.5052 EPtot = -2131932.6814 BOND = 20547.7928 ANGLE = 54361.1288 DIHED = 76209.8397 1-4 NB = 25192.5041 1-4 EEL = 341408.2620 VDWAALS = 230169.4177 EELEC = -2879821.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 68604.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644613.3308 EKtot = 487566.2946 EPtot = -2132179.6254 BOND = 20569.5518 ANGLE = 54364.3349 DIHED = 76242.0866 1-4 NB = 25309.7933 1-4 EEL = 341309.5851 VDWAALS = 231122.3340 EELEC = -2881097.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 68605.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644614.7082 EKtot = 487627.1384 EPtot = -2132241.8467 BOND = 20645.2049 ANGLE = 54272.2733 DIHED = 76203.5404 1-4 NB = 25133.9808 1-4 EEL = 341229.9191 VDWAALS = 229042.7464 EELEC = -2878769.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 68606.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644615.5342 EKtot = 488037.5189 EPtot = -2132653.0530 BOND = 20350.9006 ANGLE = 54466.9937 DIHED = 76318.4580 1-4 NB = 25248.3139 1-4 EEL = 341502.8846 VDWAALS = 231655.6884 EELEC = -2882196.2921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 68607.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644615.8511 EKtot = 488524.9677 EPtot = -2133140.8188 BOND = 20508.9830 ANGLE = 54288.9367 DIHED = 76294.2233 1-4 NB = 25224.9099 1-4 EEL = 341510.7102 VDWAALS = 230366.7037 EELEC = -2881335.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 68608.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644617.1144 EKtot = 487890.2950 EPtot = -2132507.4094 BOND = 20429.8663 ANGLE = 54245.8886 DIHED = 76328.2069 1-4 NB = 25253.0905 1-4 EEL = 341354.1563 VDWAALS = 229598.3470 EELEC = -2879716.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 68609.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644611.3832 EKtot = 488704.8228 EPtot = -2133316.2060 BOND = 20550.9146 ANGLE = 54513.1308 DIHED = 76264.1616 1-4 NB = 25256.9529 1-4 EEL = 341256.9240 VDWAALS = 230534.0517 EELEC = -2881692.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 68610.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644614.8114 EKtot = 488157.8622 EPtot = -2132772.6736 BOND = 20722.9547 ANGLE = 54253.7470 DIHED = 76432.4694 1-4 NB = 25222.1770 1-4 EEL = 341142.5940 VDWAALS = 231631.9790 EELEC = -2882178.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 68611.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644615.6138 EKtot = 487662.1287 EPtot = -2132277.7425 BOND = 20431.6727 ANGLE = 54392.1776 DIHED = 76319.9773 1-4 NB = 25288.5942 1-4 EEL = 341221.4960 VDWAALS = 231460.6459 EELEC = -2881392.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 68612.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644614.0483 EKtot = 487777.4984 EPtot = -2132391.5467 BOND = 20353.7472 ANGLE = 54753.6790 DIHED = 76305.2788 1-4 NB = 25290.8881 1-4 EEL = 341327.1458 VDWAALS = 231021.1145 EELEC = -2881443.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 68613.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644615.4860 EKtot = 487904.4560 EPtot = -2132519.9420 BOND = 20624.5927 ANGLE = 54273.4673 DIHED = 76086.5859 1-4 NB = 25345.4239 1-4 EEL = 341360.8234 VDWAALS = 230278.7954 EELEC = -2880489.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 68614.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644610.6367 EKtot = 488024.2766 EPtot = -2132634.9134 BOND = 20634.1882 ANGLE = 54672.8247 DIHED = 76306.9667 1-4 NB = 25201.5282 1-4 EEL = 341552.2001 VDWAALS = 229924.8530 EELEC = -2880927.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 68615.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644619.4523 EKtot = 487933.4985 EPtot = -2132552.9508 BOND = 20534.9280 ANGLE = 54434.6410 DIHED = 76204.1183 1-4 NB = 25284.8297 1-4 EEL = 341356.0841 VDWAALS = 229895.5714 EELEC = -2880263.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 68616.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644616.6977 EKtot = 487233.9419 EPtot = -2131850.6396 BOND = 20635.3433 ANGLE = 54452.8396 DIHED = 76242.9554 1-4 NB = 25197.2613 1-4 EEL = 341274.6041 VDWAALS = 230226.1510 EELEC = -2879879.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 68617.000 TEMP(K) = 319.65 PRESS = 0.0 Etot = -1644618.1454 EKtot = 488981.4575 EPtot = -2133599.6028 BOND = 20665.3219 ANGLE = 54110.8169 DIHED = 76342.7390 1-4 NB = 25199.0430 1-4 EEL = 341233.7520 VDWAALS = 231624.7798 EELEC = -2882776.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 68618.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644617.0708 EKtot = 488401.2516 EPtot = -2133018.3224 BOND = 20394.9817 ANGLE = 54311.7007 DIHED = 76374.8652 1-4 NB = 25306.3845 1-4 EEL = 341348.6654 VDWAALS = 230936.4144 EELEC = -2881691.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 68619.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644612.9021 EKtot = 487778.0594 EPtot = -2132390.9614 BOND = 20411.3790 ANGLE = 54441.0228 DIHED = 76337.4321 1-4 NB = 25274.9959 1-4 EEL = 341266.5602 VDWAALS = 231077.5210 EELEC = -2881199.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 68620.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644611.4205 EKtot = 487290.8932 EPtot = -2131902.3137 BOND = 20480.0377 ANGLE = 54525.8503 DIHED = 76400.9419 1-4 NB = 25339.2511 1-4 EEL = 341421.6714 VDWAALS = 230664.5899 EELEC = -2880734.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 68621.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644625.3123 EKtot = 488499.3881 EPtot = -2133124.7005 BOND = 20364.6516 ANGLE = 53937.7232 DIHED = 76349.6176 1-4 NB = 25338.5751 1-4 EEL = 341643.8003 VDWAALS = 229301.4987 EELEC = -2880060.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 68622.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644623.8367 EKtot = 488502.1563 EPtot = -2133125.9929 BOND = 20579.2797 ANGLE = 53964.6956 DIHED = 76340.0275 1-4 NB = 25297.6066 1-4 EEL = 341355.3469 VDWAALS = 231115.9692 EELEC = -2881778.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 68623.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644617.2233 EKtot = 487727.6688 EPtot = -2132344.8921 BOND = 20371.6049 ANGLE = 54334.8128 DIHED = 76189.9646 1-4 NB = 25362.2606 1-4 EEL = 341464.4212 VDWAALS = 230524.7504 EELEC = -2880592.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 68624.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644610.7222 EKtot = 487336.2440 EPtot = -2131946.9662 BOND = 20507.7437 ANGLE = 54772.1445 DIHED = 76209.1605 1-4 NB = 25212.4908 1-4 EEL = 341531.9936 VDWAALS = 231474.6573 EELEC = -2881655.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 68625.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644615.2618 EKtot = 487365.2063 EPtot = -2131980.4681 BOND = 20492.5565 ANGLE = 54515.3231 DIHED = 76382.0200 1-4 NB = 25352.2375 1-4 EEL = 341193.9774 VDWAALS = 230112.1280 EELEC = -2880028.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 68626.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644620.9082 EKtot = 488200.8028 EPtot = -2132821.7110 BOND = 20574.6845 ANGLE = 54103.8282 DIHED = 76317.2483 1-4 NB = 25256.5251 1-4 EEL = 341075.4994 VDWAALS = 232452.0437 EELEC = -2882601.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 68627.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644615.4478 EKtot = 488153.2749 EPtot = -2132768.7227 BOND = 20573.7612 ANGLE = 54184.4127 DIHED = 76301.6735 1-4 NB = 25288.3687 1-4 EEL = 341278.6312 VDWAALS = 230988.5066 EELEC = -2881384.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 68628.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644617.0528 EKtot = 487883.7409 EPtot = -2132500.7937 BOND = 20239.7523 ANGLE = 54226.1511 DIHED = 76138.2999 1-4 NB = 25387.3946 1-4 EEL = 341158.8569 VDWAALS = 231292.1598 EELEC = -2880943.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 68629.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644615.5832 EKtot = 488202.3916 EPtot = -2132817.9748 BOND = 20523.1552 ANGLE = 54193.6535 DIHED = 76214.2277 1-4 NB = 25342.4682 1-4 EEL = 341310.3440 VDWAALS = 230304.2998 EELEC = -2880706.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 68630.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644612.0584 EKtot = 487667.4427 EPtot = -2132279.5011 BOND = 20571.6033 ANGLE = 54487.9069 DIHED = 76073.1038 1-4 NB = 25159.9413 1-4 EEL = 341104.0296 VDWAALS = 230395.0831 EELEC = -2880071.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 68631.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644624.2285 EKtot = 488347.5990 EPtot = -2132971.8275 BOND = 20320.4868 ANGLE = 54248.4086 DIHED = 76198.1448 1-4 NB = 25306.6857 1-4 EEL = 341315.3064 VDWAALS = 231172.6237 EELEC = -2881533.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 68632.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644621.4267 EKtot = 488386.4606 EPtot = -2133007.8873 BOND = 20495.6074 ANGLE = 54374.1600 DIHED = 76370.0122 1-4 NB = 25246.4873 1-4 EEL = 341187.3896 VDWAALS = 231165.7749 EELEC = -2881847.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 68633.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644616.1266 EKtot = 487853.4924 EPtot = -2132469.6190 BOND = 20437.4434 ANGLE = 54436.3330 DIHED = 76385.4048 1-4 NB = 25432.4604 1-4 EEL = 341284.9172 VDWAALS = 231546.0878 EELEC = -2881992.2655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 68634.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644620.1739 EKtot = 487953.3204 EPtot = -2132573.4942 BOND = 20553.4359 ANGLE = 54184.3879 DIHED = 76268.6261 1-4 NB = 25364.2764 1-4 EEL = 341416.3177 VDWAALS = 231296.5769 EELEC = -2881657.1152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 68635.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644612.9787 EKtot = 487553.1678 EPtot = -2132166.1466 BOND = 20398.2099 ANGLE = 54467.2236 DIHED = 76262.7173 1-4 NB = 25331.3881 1-4 EEL = 341365.1540 VDWAALS = 230972.6061 EELEC = -2880963.4456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 68636.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644610.0647 EKtot = 487569.4880 EPtot = -2132179.5527 BOND = 20530.7364 ANGLE = 54175.6648 DIHED = 76163.8008 1-4 NB = 25346.3666 1-4 EEL = 341379.8350 VDWAALS = 230299.2960 EELEC = -2880075.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 68637.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644619.7073 EKtot = 488680.9208 EPtot = -2133300.6281 BOND = 20449.0634 ANGLE = 54406.8886 DIHED = 76261.1692 1-4 NB = 25241.1962 1-4 EEL = 341117.4800 VDWAALS = 231826.7877 EELEC = -2882603.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 68638.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644614.8387 EKtot = 487455.8868 EPtot = -2132070.7254 BOND = 20445.8034 ANGLE = 54535.9378 DIHED = 76357.5478 1-4 NB = 25203.8671 1-4 EEL = 341137.5950 VDWAALS = 230640.5353 EELEC = -2880392.0118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 68639.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644614.8368 EKtot = 487502.1413 EPtot = -2132116.9781 BOND = 20479.1347 ANGLE = 54307.3709 DIHED = 76298.4752 1-4 NB = 25336.0476 1-4 EEL = 341826.6282 VDWAALS = 229728.4384 EELEC = -2880093.0732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 68640.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644615.7400 EKtot = 487995.4220 EPtot = -2132611.1620 BOND = 20544.9777 ANGLE = 54582.8559 DIHED = 76101.7720 1-4 NB = 25234.2711 1-4 EEL = 341064.8673 VDWAALS = 230383.7773 EELEC = -2880523.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 68641.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644613.4122 EKtot = 488415.4342 EPtot = -2133028.8464 BOND = 20510.7018 ANGLE = 54467.0892 DIHED = 76184.9815 1-4 NB = 25268.7352 1-4 EEL = 341312.1606 VDWAALS = 230656.2912 EELEC = -2881428.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 68642.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644618.2518 EKtot = 487548.8340 EPtot = -2132167.0858 BOND = 20752.8141 ANGLE = 54313.5479 DIHED = 76172.3327 1-4 NB = 25269.3823 1-4 EEL = 341358.5235 VDWAALS = 229927.1061 EELEC = -2879960.7924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 68643.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644616.1409 EKtot = 488521.3764 EPtot = -2133137.5173 BOND = 20373.6135 ANGLE = 54317.2488 DIHED = 76296.3803 1-4 NB = 25314.7964 1-4 EEL = 341530.2724 VDWAALS = 230929.7627 EELEC = -2881899.5914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 68644.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644619.2868 EKtot = 488029.9683 EPtot = -2132649.2551 BOND = 20398.6188 ANGLE = 54432.1885 DIHED = 76222.1056 1-4 NB = 25133.8910 1-4 EEL = 341226.9488 VDWAALS = 229621.0864 EELEC = -2879684.0941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 68645.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644615.5799 EKtot = 487824.1097 EPtot = -2132439.6896 BOND = 20560.6880 ANGLE = 54590.4332 DIHED = 76115.1931 1-4 NB = 25285.0347 1-4 EEL = 341243.5040 VDWAALS = 230343.7925 EELEC = -2880578.3352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 68646.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644613.2739 EKtot = 487466.2775 EPtot = -2132079.5513 BOND = 20681.5577 ANGLE = 54526.6858 DIHED = 76204.3990 1-4 NB = 25209.9730 1-4 EEL = 341216.7531 VDWAALS = 230750.8253 EELEC = -2880669.7453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 68647.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644616.4442 EKtot = 487578.6932 EPtot = -2132195.1373 BOND = 20477.1743 ANGLE = 54162.1587 DIHED = 76064.9275 1-4 NB = 25194.8940 1-4 EEL = 341447.7717 VDWAALS = 230650.2670 EELEC = -2880192.3305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 68648.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644613.9415 EKtot = 488308.7534 EPtot = -2132922.6948 BOND = 20430.7266 ANGLE = 54264.3492 DIHED = 76361.1173 1-4 NB = 25315.9966 1-4 EEL = 341582.6589 VDWAALS = 231333.3866 EELEC = -2882210.9299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 68649.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644618.8584 EKtot = 487958.2873 EPtot = -2132577.1457 BOND = 20445.7939 ANGLE = 54529.4625 DIHED = 76293.9281 1-4 NB = 25306.8461 1-4 EEL = 341160.4970 VDWAALS = 231124.3931 EELEC = -2881438.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 68650.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644620.1243 EKtot = 487427.7155 EPtot = -2132047.8398 BOND = 20398.3856 ANGLE = 54456.5275 DIHED = 76233.2856 1-4 NB = 25299.1515 1-4 EEL = 341054.0287 VDWAALS = 230583.5084 EELEC = -2880072.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 68651.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644607.6747 EKtot = 487932.7428 EPtot = -2132540.4174 BOND = 20614.3499 ANGLE = 54275.4237 DIHED = 76162.5647 1-4 NB = 25292.0956 1-4 EEL = 341370.7708 VDWAALS = 230556.2515 EELEC = -2880811.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 68652.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644606.2451 EKtot = 487902.5154 EPtot = -2132508.7605 BOND = 20506.3120 ANGLE = 54379.8245 DIHED = 76290.3418 1-4 NB = 25331.2067 1-4 EEL = 341243.7239 VDWAALS = 231055.1440 EELEC = -2881315.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 68653.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644612.8703 EKtot = 487762.1850 EPtot = -2132375.0552 BOND = 20568.1369 ANGLE = 54255.2959 DIHED = 76321.7559 1-4 NB = 25325.7022 1-4 EEL = 341262.0464 VDWAALS = 230468.2782 EELEC = -2880576.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 68654.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644608.5324 EKtot = 486989.7769 EPtot = -2131598.3093 BOND = 20521.1583 ANGLE = 54212.0261 DIHED = 76309.2062 1-4 NB = 25278.8689 1-4 EEL = 341195.8367 VDWAALS = 230922.6198 EELEC = -2880038.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 68655.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644618.0121 EKtot = 488117.7803 EPtot = -2132735.7925 BOND = 20581.0005 ANGLE = 54160.2085 DIHED = 76215.8808 1-4 NB = 25293.5183 1-4 EEL = 341288.4286 VDWAALS = 230529.5058 EELEC = -2880804.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 68656.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644613.7350 EKtot = 488220.3165 EPtot = -2132834.0515 BOND = 20686.5225 ANGLE = 54248.9931 DIHED = 76352.5160 1-4 NB = 25251.0638 1-4 EEL = 341091.5902 VDWAALS = 229608.1243 EELEC = -2880072.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 68657.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644622.7905 EKtot = 487732.8665 EPtot = -2132355.6571 BOND = 20487.9402 ANGLE = 54520.1047 DIHED = 76292.4378 1-4 NB = 25278.5091 1-4 EEL = 341083.9764 VDWAALS = 229452.1121 EELEC = -2879470.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 68658.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644620.2908 EKtot = 487655.0575 EPtot = -2132275.3483 BOND = 20350.1775 ANGLE = 54473.6488 DIHED = 76178.8525 1-4 NB = 25326.5483 1-4 EEL = 341155.4118 VDWAALS = 231117.6715 EELEC = -2880877.6588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 68659.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644614.1376 EKtot = 487614.5640 EPtot = -2132228.7015 BOND = 20387.0917 ANGLE = 54547.1525 DIHED = 76197.3387 1-4 NB = 25187.2462 1-4 EEL = 341155.3483 VDWAALS = 230355.0015 EELEC = -2880057.8804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 68660.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644615.3363 EKtot = 487782.7766 EPtot = -2132398.1129 BOND = 20360.6909 ANGLE = 54429.0179 DIHED = 76330.2688 1-4 NB = 25230.6130 1-4 EEL = 341335.9918 VDWAALS = 230981.3096 EELEC = -2881066.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 68661.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644613.2651 EKtot = 488407.2910 EPtot = -2133020.5561 BOND = 20161.9891 ANGLE = 54286.8547 DIHED = 76203.0624 1-4 NB = 25263.2417 1-4 EEL = 341337.3918 VDWAALS = 231262.4248 EELEC = -2881535.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 68662.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644616.5759 EKtot = 487779.4717 EPtot = -2132396.0475 BOND = 20465.0685 ANGLE = 54299.2129 DIHED = 76373.9063 1-4 NB = 25326.1951 1-4 EEL = 341316.8944 VDWAALS = 230157.7161 EELEC = -2880335.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 68663.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644611.6618 EKtot = 487709.0514 EPtot = -2132320.7132 BOND = 20293.5826 ANGLE = 54399.6016 DIHED = 76276.2960 1-4 NB = 25415.1087 1-4 EEL = 341544.1209 VDWAALS = 229819.3753 EELEC = -2880068.7982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 68664.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644608.4648 EKtot = 487485.9050 EPtot = -2132094.3698 BOND = 20478.7944 ANGLE = 54254.4615 DIHED = 76485.7032 1-4 NB = 25229.1880 1-4 EEL = 341145.0031 VDWAALS = 230199.9221 EELEC = -2879887.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 68665.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644614.0609 EKtot = 488143.2462 EPtot = -2132757.3071 BOND = 20452.2247 ANGLE = 54638.7082 DIHED = 76247.3003 1-4 NB = 25316.0156 1-4 EEL = 341314.2368 VDWAALS = 231626.3762 EELEC = -2882352.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 68666.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644620.7013 EKtot = 487992.9730 EPtot = -2132613.6744 BOND = 20409.0325 ANGLE = 54473.7006 DIHED = 76286.6642 1-4 NB = 25247.0059 1-4 EEL = 341096.7718 VDWAALS = 229849.8686 EELEC = -2879976.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 68667.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644616.2582 EKtot = 487416.4924 EPtot = -2132032.7506 BOND = 20546.5558 ANGLE = 54006.5111 DIHED = 76216.1012 1-4 NB = 25399.4600 1-4 EEL = 341508.6221 VDWAALS = 230552.5286 EELEC = -2880262.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 68668.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644617.3260 EKtot = 488075.2861 EPtot = -2132692.6121 BOND = 20368.0318 ANGLE = 54018.9085 DIHED = 76231.1536 1-4 NB = 25407.9579 1-4 EEL = 341452.9580 VDWAALS = 229828.0624 EELEC = -2879999.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 68669.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644607.8928 EKtot = 488230.8348 EPtot = -2132838.7276 BOND = 20549.3528 ANGLE = 54374.3221 DIHED = 76258.7147 1-4 NB = 25319.1291 1-4 EEL = 341632.2230 VDWAALS = 230919.7400 EELEC = -2881892.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 68670.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644608.7129 EKtot = 487596.7582 EPtot = -2132205.4711 BOND = 20548.1357 ANGLE = 54536.1976 DIHED = 76100.0024 1-4 NB = 25193.2999 1-4 EEL = 341025.6092 VDWAALS = 230854.2693 EELEC = -2880462.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 68671.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644615.5954 EKtot = 488221.2522 EPtot = -2132836.8476 BOND = 20680.1645 ANGLE = 54415.5109 DIHED = 76159.3755 1-4 NB = 25197.6060 1-4 EEL = 341218.8824 VDWAALS = 230566.2440 EELEC = -2881074.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 68672.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644609.4531 EKtot = 487902.8741 EPtot = -2132512.3273 BOND = 20394.2841 ANGLE = 54355.7830 DIHED = 76185.4336 1-4 NB = 25342.6228 1-4 EEL = 341226.2705 VDWAALS = 230452.5656 EELEC = -2880469.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 68673.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644611.9279 EKtot = 487345.9829 EPtot = -2131957.9108 BOND = 20349.8687 ANGLE = 54476.8516 DIHED = 76238.3935 1-4 NB = 25254.3364 1-4 EEL = 341151.1470 VDWAALS = 230220.8727 EELEC = -2879649.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 68674.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644612.2404 EKtot = 487789.3711 EPtot = -2132401.6115 BOND = 20518.8727 ANGLE = 54518.4270 DIHED = 76187.7785 1-4 NB = 25307.4914 1-4 EEL = 341033.1616 VDWAALS = 230571.7533 EELEC = -2880539.0960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 68675.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644609.7916 EKtot = 487749.9638 EPtot = -2132359.7555 BOND = 20676.0994 ANGLE = 54226.0412 DIHED = 76317.1059 1-4 NB = 25316.7648 1-4 EEL = 341243.7640 VDWAALS = 231177.6630 EELEC = -2881317.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 68676.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644621.5376 EKtot = 487757.6527 EPtot = -2132379.1903 BOND = 20488.5178 ANGLE = 54321.2016 DIHED = 76328.3297 1-4 NB = 25222.6694 1-4 EEL = 341171.9780 VDWAALS = 230386.7548 EELEC = -2880298.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 68677.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644618.5177 EKtot = 488103.1896 EPtot = -2132721.7073 BOND = 20594.7052 ANGLE = 54365.5213 DIHED = 76281.1259 1-4 NB = 25221.6863 1-4 EEL = 341400.0204 VDWAALS = 229875.9132 EELEC = -2880460.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 68678.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644615.3124 EKtot = 487494.7446 EPtot = -2132110.0569 BOND = 20421.5903 ANGLE = 54213.4651 DIHED = 76407.9137 1-4 NB = 25378.4086 1-4 EEL = 341504.0377 VDWAALS = 231292.1964 EELEC = -2881327.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 68679.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644615.8511 EKtot = 488413.9296 EPtot = -2133029.7807 BOND = 20377.2724 ANGLE = 54542.0731 DIHED = 76388.3328 1-4 NB = 25171.4120 1-4 EEL = 341328.0903 VDWAALS = 230444.1197 EELEC = -2881281.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 68680.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644614.7522 EKtot = 486869.1163 EPtot = -2131483.8685 BOND = 20551.3814 ANGLE = 54499.9722 DIHED = 76524.2610 1-4 NB = 25207.5469 1-4 EEL = 341173.2440 VDWAALS = 230090.1411 EELEC = -2879530.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 68681.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644614.0744 EKtot = 488321.8020 EPtot = -2132935.8764 BOND = 20450.1465 ANGLE = 54525.3488 DIHED = 76185.4830 1-4 NB = 25278.2008 1-4 EEL = 341059.4337 VDWAALS = 231123.3839 EELEC = -2881557.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 68682.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644609.4036 EKtot = 487740.1858 EPtot = -2132349.5894 BOND = 20298.7134 ANGLE = 54249.1987 DIHED = 76162.3955 1-4 NB = 25389.8711 1-4 EEL = 341168.2741 VDWAALS = 230834.6345 EELEC = -2880452.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 68683.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644608.1370 EKtot = 487686.3399 EPtot = -2132294.4769 BOND = 20316.7956 ANGLE = 54313.6964 DIHED = 76268.1558 1-4 NB = 25288.8638 1-4 EEL = 341152.9437 VDWAALS = 230583.4674 EELEC = -2880218.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 68684.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644616.2512 EKtot = 486876.7993 EPtot = -2131493.0505 BOND = 20396.8506 ANGLE = 54174.7279 DIHED = 76216.8974 1-4 NB = 25283.0700 1-4 EEL = 340939.9910 VDWAALS = 229641.8307 EELEC = -2878146.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 68685.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644615.8656 EKtot = 488166.4746 EPtot = -2132782.3402 BOND = 20527.9789 ANGLE = 54275.1734 DIHED = 76187.8184 1-4 NB = 25353.6714 1-4 EEL = 341116.1551 VDWAALS = 231452.3697 EELEC = -2881695.5072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 68686.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644616.5777 EKtot = 488172.3337 EPtot = -2132788.9114 BOND = 20532.2886 ANGLE = 54048.9309 DIHED = 76243.0644 1-4 NB = 25232.2458 1-4 EEL = 341538.1897 VDWAALS = 232113.5160 EELEC = -2882497.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 68687.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644616.9334 EKtot = 487867.0710 EPtot = -2132484.0045 BOND = 20274.9857 ANGLE = 54356.1551 DIHED = 76221.6118 1-4 NB = 25143.3845 1-4 EEL = 341025.6563 VDWAALS = 230987.4199 EELEC = -2880493.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 68688.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644615.7755 EKtot = 487920.0097 EPtot = -2132535.7852 BOND = 20302.7182 ANGLE = 54146.8639 DIHED = 76266.2377 1-4 NB = 25358.9577 1-4 EEL = 341284.9790 VDWAALS = 231237.7670 EELEC = -2881133.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 68689.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644618.6851 EKtot = 487633.3558 EPtot = -2132252.0409 BOND = 20410.8991 ANGLE = 54072.5208 DIHED = 76013.5258 1-4 NB = 25325.9288 1-4 EEL = 341334.6245 VDWAALS = 231417.3518 EELEC = -2880826.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 68690.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644606.5458 EKtot = 486758.8715 EPtot = -2131365.4173 BOND = 20308.1197 ANGLE = 54431.2332 DIHED = 76133.3944 1-4 NB = 25335.5369 1-4 EEL = 341362.7335 VDWAALS = 230661.4601 EELEC = -2879597.8952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 68691.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644607.7943 EKtot = 487439.4870 EPtot = -2132047.2813 BOND = 20451.7448 ANGLE = 54440.8784 DIHED = 76196.9409 1-4 NB = 25233.8151 1-4 EEL = 341402.3261 VDWAALS = 231258.5646 EELEC = -2881031.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 68692.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644605.4486 EKtot = 487123.4149 EPtot = -2131728.8635 BOND = 20453.3977 ANGLE = 54125.6779 DIHED = 76223.8381 1-4 NB = 25317.1287 1-4 EEL = 341165.6111 VDWAALS = 230579.3019 EELEC = -2879593.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 68693.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644613.0463 EKtot = 488088.3211 EPtot = -2132701.3674 BOND = 20279.9506 ANGLE = 54289.8791 DIHED = 76154.3046 1-4 NB = 25242.1466 1-4 EEL = 341233.8638 VDWAALS = 230463.1370 EELEC = -2880364.6491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 68694.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644616.8667 EKtot = 488650.5461 EPtot = -2133267.4129 BOND = 20429.1129 ANGLE = 53997.6135 DIHED = 75994.0965 1-4 NB = 25115.0700 1-4 EEL = 341417.2138 VDWAALS = 228850.2898 EELEC = -2879070.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 68695.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644615.3630 EKtot = 487757.8967 EPtot = -2132373.2597 BOND = 20239.8202 ANGLE = 54026.2732 DIHED = 76019.7982 1-4 NB = 25350.5811 1-4 EEL = 341272.1847 VDWAALS = 232333.3669 EELEC = -2881615.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 68696.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644619.3038 EKtot = 488461.6615 EPtot = -2133080.9653 BOND = 20561.0098 ANGLE = 54022.5186 DIHED = 76102.4592 1-4 NB = 25367.7068 1-4 EEL = 341372.9999 VDWAALS = 229707.8874 EELEC = -2880215.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 68697.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644613.3674 EKtot = 487736.9799 EPtot = -2132350.3473 BOND = 20278.2461 ANGLE = 54321.9591 DIHED = 76181.0078 1-4 NB = 25347.8922 1-4 EEL = 341162.3301 VDWAALS = 230522.2090 EELEC = -2880163.9917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 68698.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644613.4823 EKtot = 487469.7599 EPtot = -2132083.2422 BOND = 20501.0000 ANGLE = 54046.7518 DIHED = 76232.7013 1-4 NB = 25154.3196 1-4 EEL = 341051.8781 VDWAALS = 230551.0098 EELEC = -2879620.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 68699.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644608.6317 EKtot = 487117.4077 EPtot = -2131726.0393 BOND = 20514.2970 ANGLE = 54208.6774 DIHED = 76246.5422 1-4 NB = 25208.6726 1-4 EEL = 341049.8719 VDWAALS = 231046.0828 EELEC = -2880000.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 68700.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644611.4141 EKtot = 487343.6760 EPtot = -2131955.0902 BOND = 20513.7173 ANGLE = 54287.6973 DIHED = 76142.4335 1-4 NB = 25379.9556 1-4 EEL = 341328.6205 VDWAALS = 230580.4880 EELEC = -2880188.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 68701.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644614.4396 EKtot = 487659.1969 EPtot = -2132273.6365 BOND = 20411.5120 ANGLE = 54378.6454 DIHED = 76260.5284 1-4 NB = 25233.9043 1-4 EEL = 341109.7853 VDWAALS = 230538.6878 EELEC = -2880206.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 68702.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644615.8293 EKtot = 487592.6209 EPtot = -2132208.4502 BOND = 20375.3915 ANGLE = 54002.7738 DIHED = 76279.4265 1-4 NB = 25308.5431 1-4 EEL = 341341.1888 VDWAALS = 231235.2241 EELEC = -2880750.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 68703.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644610.4275 EKtot = 486952.4955 EPtot = -2131562.9230 BOND = 20273.8208 ANGLE = 53952.6579 DIHED = 76237.9660 1-4 NB = 25299.8522 1-4 EEL = 341368.4930 VDWAALS = 229799.7259 EELEC = -2878495.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 68704.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644615.2066 EKtot = 488549.9399 EPtot = -2133165.1465 BOND = 20486.7010 ANGLE = 54078.3031 DIHED = 76171.4447 1-4 NB = 25311.4172 1-4 EEL = 341256.6655 VDWAALS = 230301.7623 EELEC = -2880771.4404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 68705.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644615.8787 EKtot = 487950.3900 EPtot = -2132566.2687 BOND = 20458.0732 ANGLE = 54533.3266 DIHED = 76270.3449 1-4 NB = 25137.2625 1-4 EEL = 340967.0467 VDWAALS = 230039.9205 EELEC = -2879972.2432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 68706.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644614.3453 EKtot = 487753.4053 EPtot = -2132367.7506 BOND = 20484.8923 ANGLE = 54251.7548 DIHED = 75999.1467 1-4 NB = 25355.5684 1-4 EEL = 341134.3735 VDWAALS = 230910.5328 EELEC = -2880504.0190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 68707.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644612.8235 EKtot = 487767.1557 EPtot = -2132379.9792 BOND = 20357.0570 ANGLE = 54187.3363 DIHED = 75918.4553 1-4 NB = 25240.3228 1-4 EEL = 341246.8042 VDWAALS = 231114.8355 EELEC = -2880444.7903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 68708.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644606.4381 EKtot = 487572.2275 EPtot = -2132178.6656 BOND = 20439.6415 ANGLE = 54428.8306 DIHED = 76190.0826 1-4 NB = 25234.7167 1-4 EEL = 341065.2167 VDWAALS = 232288.9922 EELEC = -2881826.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 68709.000 TEMP(K) = 318.15 PRESS = 0.0 Etot = -1644614.1215 EKtot = 486687.0012 EPtot = -2131301.1227 BOND = 20396.5220 ANGLE = 54498.7200 DIHED = 76333.3133 1-4 NB = 25143.7186 1-4 EEL = 341234.0895 VDWAALS = 230412.1569 EELEC = -2879319.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 68710.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644613.6804 EKtot = 488183.1269 EPtot = -2132796.8073 BOND = 20559.7064 ANGLE = 54120.5009 DIHED = 76269.1686 1-4 NB = 25274.8525 1-4 EEL = 341002.7051 VDWAALS = 229744.1446 EELEC = -2879767.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 68711.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644609.8982 EKtot = 487872.7864 EPtot = -2132482.6846 BOND = 20758.1717 ANGLE = 54260.1888 DIHED = 76032.4278 1-4 NB = 25321.0592 1-4 EEL = 341099.4146 VDWAALS = 230666.7129 EELEC = -2880620.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 68712.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644615.1405 EKtot = 488116.6881 EPtot = -2132731.8287 BOND = 20538.0211 ANGLE = 54131.1012 DIHED = 76148.4121 1-4 NB = 25245.7238 1-4 EEL = 341016.5188 VDWAALS = 231747.8934 EELEC = -2881559.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 68713.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644616.2262 EKtot = 488005.9931 EPtot = -2132622.2193 BOND = 20581.3159 ANGLE = 54334.1777 DIHED = 76112.5036 1-4 NB = 25266.5253 1-4 EEL = 340989.1902 VDWAALS = 229720.3058 EELEC = -2879626.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 68714.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644611.3723 EKtot = 487056.8107 EPtot = -2131668.1830 BOND = 20552.6059 ANGLE = 54480.3327 DIHED = 76173.3432 1-4 NB = 25256.0685 1-4 EEL = 341092.6800 VDWAALS = 229381.9072 EELEC = -2878605.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 68715.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644616.9346 EKtot = 488205.2898 EPtot = -2132822.2244 BOND = 20406.3723 ANGLE = 54252.3974 DIHED = 76167.7612 1-4 NB = 25352.8735 1-4 EEL = 340972.3706 VDWAALS = 230163.5836 EELEC = -2880137.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 68716.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644612.2995 EKtot = 486944.5775 EPtot = -2131556.8770 BOND = 20374.3848 ANGLE = 54397.9850 DIHED = 76196.3981 1-4 NB = 25250.0322 1-4 EEL = 340920.9547 VDWAALS = 229584.6415 EELEC = -2878281.2733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 68717.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644615.2204 EKtot = 487493.0728 EPtot = -2132108.2932 BOND = 20605.0384 ANGLE = 54295.7664 DIHED = 76333.9014 1-4 NB = 25253.3304 1-4 EEL = 340740.3237 VDWAALS = 231145.9061 EELEC = -2880482.5597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 68718.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644616.8467 EKtot = 487348.6029 EPtot = -2131965.4496 BOND = 20440.2388 ANGLE = 54200.6100 DIHED = 76244.3094 1-4 NB = 25295.8145 1-4 EEL = 341040.9369 VDWAALS = 230620.9597 EELEC = -2879808.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 68719.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644613.2420 EKtot = 487417.9381 EPtot = -2132031.1800 BOND = 20349.4564 ANGLE = 54518.3963 DIHED = 76286.5592 1-4 NB = 25236.0891 1-4 EEL = 341056.2586 VDWAALS = 231144.8325 EELEC = -2880622.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 68720.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644608.8991 EKtot = 487728.5641 EPtot = -2132337.4632 BOND = 20495.6078 ANGLE = 54320.5799 DIHED = 76181.4354 1-4 NB = 25150.7097 1-4 EEL = 340980.5912 VDWAALS = 230118.6340 EELEC = -2879585.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 68721.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644607.2355 EKtot = 487162.5284 EPtot = -2131769.7640 BOND = 20570.6192 ANGLE = 54235.2336 DIHED = 76241.9288 1-4 NB = 25242.4328 1-4 EEL = 341241.2059 VDWAALS = 230103.6383 EELEC = -2879404.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 68722.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644609.0685 EKtot = 487322.0144 EPtot = -2131931.0829 BOND = 20366.0578 ANGLE = 54183.7240 DIHED = 76112.8347 1-4 NB = 25273.9600 1-4 EEL = 341123.2882 VDWAALS = 231255.8288 EELEC = -2880246.7763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 68723.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644610.6976 EKtot = 487529.4502 EPtot = -2132140.1478 BOND = 20635.8059 ANGLE = 54303.3288 DIHED = 76137.3206 1-4 NB = 25289.7963 1-4 EEL = 341153.0819 VDWAALS = 229954.5253 EELEC = -2879614.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 68724.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644613.1109 EKtot = 487207.6721 EPtot = -2131820.7830 BOND = 20645.3578 ANGLE = 54091.8550 DIHED = 76097.2767 1-4 NB = 25269.9127 1-4 EEL = 341290.3103 VDWAALS = 230692.3726 EELEC = -2879907.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 68725.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644617.1899 EKtot = 487897.5745 EPtot = -2132514.7644 BOND = 20404.6962 ANGLE = 54331.7940 DIHED = 76132.3227 1-4 NB = 25346.1050 1-4 EEL = 341155.8563 VDWAALS = 230287.9606 EELEC = -2880173.4991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 68726.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644614.4532 EKtot = 487799.9161 EPtot = -2132414.3693 BOND = 20566.6741 ANGLE = 54024.3228 DIHED = 76194.6065 1-4 NB = 25284.9720 1-4 EEL = 341009.8813 VDWAALS = 230105.1460 EELEC = -2879599.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 68727.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644615.0881 EKtot = 487909.9490 EPtot = -2132525.0371 BOND = 20344.2207 ANGLE = 54380.8161 DIHED = 76118.2621 1-4 NB = 25239.6864 1-4 EEL = 341171.3274 VDWAALS = 230829.7827 EELEC = -2880609.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 68728.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644612.8291 EKtot = 487381.4650 EPtot = -2131994.2941 BOND = 20573.5251 ANGLE = 54113.5592 DIHED = 76183.3357 1-4 NB = 25278.5192 1-4 EEL = 341365.6439 VDWAALS = 229794.4508 EELEC = -2879303.3279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 68729.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644608.9756 EKtot = 487732.6403 EPtot = -2132341.6159 BOND = 20476.3899 ANGLE = 54431.0178 DIHED = 76225.8350 1-4 NB = 25198.4374 1-4 EEL = 340909.8345 VDWAALS = 229539.8073 EELEC = -2879122.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 68730.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644609.9608 EKtot = 488326.9893 EPtot = -2132936.9501 BOND = 20578.4044 ANGLE = 54441.9469 DIHED = 76102.1766 1-4 NB = 25211.6823 1-4 EEL = 341422.2473 VDWAALS = 231243.7550 EELEC = -2881937.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 68731.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644619.7959 EKtot = 488487.6961 EPtot = -2133107.4920 BOND = 20567.2574 ANGLE = 53974.5891 DIHED = 76154.1460 1-4 NB = 25121.1561 1-4 EEL = 341077.7189 VDWAALS = 231098.6188 EELEC = -2881100.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 68732.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644610.0647 EKtot = 487837.6101 EPtot = -2132447.6748 BOND = 20409.5001 ANGLE = 54590.5695 DIHED = 76149.2535 1-4 NB = 25288.7455 1-4 EEL = 341185.4972 VDWAALS = 231006.2392 EELEC = -2881077.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 68733.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644607.8640 EKtot = 487314.6578 EPtot = -2131922.5217 BOND = 20633.3056 ANGLE = 54328.5004 DIHED = 75980.0989 1-4 NB = 25168.2244 1-4 EEL = 340696.7053 VDWAALS = 230729.5042 EELEC = -2879458.8604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 68734.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644611.1344 EKtot = 487913.9406 EPtot = -2132525.0750 BOND = 20480.0837 ANGLE = 54259.4169 DIHED = 76282.0438 1-4 NB = 25281.7545 1-4 EEL = 340954.4775 VDWAALS = 231049.2639 EELEC = -2880832.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 68735.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644616.0971 EKtot = 488187.8546 EPtot = -2132803.9517 BOND = 20527.8308 ANGLE = 54335.7712 DIHED = 76296.7390 1-4 NB = 25218.8608 1-4 EEL = 341146.5571 VDWAALS = 231332.5399 EELEC = -2881662.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 68736.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644614.0343 EKtot = 487415.0367 EPtot = -2132029.0709 BOND = 20580.8630 ANGLE = 54367.0448 DIHED = 76381.0185 1-4 NB = 25237.4528 1-4 EEL = 341222.0296 VDWAALS = 230567.1257 EELEC = -2880384.6054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 68737.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644616.7673 EKtot = 487814.2426 EPtot = -2132431.0099 BOND = 20480.4022 ANGLE = 54442.6174 DIHED = 76221.7178 1-4 NB = 25247.1938 1-4 EEL = 341297.3660 VDWAALS = 229388.9369 EELEC = -2879509.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 68738.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644615.7510 EKtot = 487303.2389 EPtot = -2131918.9899 BOND = 20727.5552 ANGLE = 54383.8678 DIHED = 76194.6292 1-4 NB = 25228.6844 1-4 EEL = 341188.5820 VDWAALS = 229379.8707 EELEC = -2879022.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 68739.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644614.2525 EKtot = 486804.1404 EPtot = -2131418.3929 BOND = 20368.5852 ANGLE = 54634.9426 DIHED = 76162.5288 1-4 NB = 25213.9537 1-4 EEL = 341097.1693 VDWAALS = 230875.6259 EELEC = -2879771.1984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 68740.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644616.2595 EKtot = 488121.9063 EPtot = -2132738.1658 BOND = 20450.7057 ANGLE = 54528.5151 DIHED = 76255.1851 1-4 NB = 25163.5817 1-4 EEL = 340953.2407 VDWAALS = 231486.5787 EELEC = -2881575.9729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 68741.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644614.7033 EKtot = 487552.7803 EPtot = -2132167.4836 BOND = 20268.6568 ANGLE = 54663.5723 DIHED = 76456.0851 1-4 NB = 25229.3546 1-4 EEL = 340910.2258 VDWAALS = 230869.1506 EELEC = -2880564.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 68742.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644614.5242 EKtot = 488349.4367 EPtot = -2132963.9609 BOND = 20430.0761 ANGLE = 54536.6181 DIHED = 76252.3713 1-4 NB = 25144.4780 1-4 EEL = 341133.6737 VDWAALS = 231214.8889 EELEC = -2881676.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 68743.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644615.6561 EKtot = 487879.3567 EPtot = -2132495.0128 BOND = 20456.0022 ANGLE = 54156.3386 DIHED = 76267.8493 1-4 NB = 25277.4010 1-4 EEL = 341284.9913 VDWAALS = 230759.4835 EELEC = -2880697.0786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 68744.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644617.1000 EKtot = 488131.8633 EPtot = -2132748.9634 BOND = 20514.3522 ANGLE = 54114.6483 DIHED = 76243.7475 1-4 NB = 25236.2959 1-4 EEL = 341126.0624 VDWAALS = 231393.2388 EELEC = -2881377.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 68745.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644608.0328 EKtot = 487033.3279 EPtot = -2131641.3607 BOND = 20498.0729 ANGLE = 54257.3077 DIHED = 76245.9694 1-4 NB = 25286.9363 1-4 EEL = 341160.1005 VDWAALS = 230102.4503 EELEC = -2879192.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 68746.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644611.4776 EKtot = 487405.7422 EPtot = -2132017.2198 BOND = 20545.6756 ANGLE = 54253.9253 DIHED = 76171.3466 1-4 NB = 24980.2855 1-4 EEL = 340943.5160 VDWAALS = 228833.6857 EELEC = -2877745.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 68747.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644610.4144 EKtot = 487460.0947 EPtot = -2132070.5091 BOND = 20509.1766 ANGLE = 54219.2811 DIHED = 76244.8324 1-4 NB = 25390.3837 1-4 EEL = 341340.0501 VDWAALS = 230501.0851 EELEC = -2880275.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 68748.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644616.4026 EKtot = 487643.9418 EPtot = -2132260.3444 BOND = 20496.0922 ANGLE = 54151.3584 DIHED = 76324.5386 1-4 NB = 25311.6223 1-4 EEL = 341061.8335 VDWAALS = 230361.2526 EELEC = -2879967.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 68749.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644615.7655 EKtot = 487734.9544 EPtot = -2132350.7199 BOND = 20609.9930 ANGLE = 54143.9619 DIHED = 76411.8119 1-4 NB = 25257.3681 1-4 EEL = 341020.7488 VDWAALS = 231747.7582 EELEC = -2881542.3617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 68750.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644613.1495 EKtot = 487505.1227 EPtot = -2132118.2721 BOND = 20673.9257 ANGLE = 54588.0271 DIHED = 76295.3918 1-4 NB = 25240.9977 1-4 EEL = 340918.8121 VDWAALS = 230170.8416 EELEC = -2880006.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 68751.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644617.5024 EKtot = 487747.4066 EPtot = -2132364.9090 BOND = 20624.0920 ANGLE = 54158.0446 DIHED = 76296.4995 1-4 NB = 25179.4857 1-4 EEL = 341168.0631 VDWAALS = 230334.5645 EELEC = -2880125.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 68752.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644612.0300 EKtot = 487524.0926 EPtot = -2132136.1226 BOND = 20533.4819 ANGLE = 54202.5648 DIHED = 76280.1007 1-4 NB = 25204.4084 1-4 EEL = 341248.5447 VDWAALS = 229538.5309 EELEC = -2879143.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 68753.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644617.8116 EKtot = 487923.3537 EPtot = -2132541.1652 BOND = 20404.2538 ANGLE = 54103.6230 DIHED = 76226.6421 1-4 NB = 25294.3318 1-4 EEL = 341477.1703 VDWAALS = 232564.8103 EELEC = -2882611.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 68754.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644614.1949 EKtot = 487305.7620 EPtot = -2131919.9569 BOND = 20372.7411 ANGLE = 54366.4639 DIHED = 76389.0631 1-4 NB = 25297.2806 1-4 EEL = 341250.6212 VDWAALS = 230700.9875 EELEC = -2880297.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 68755.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644615.4111 EKtot = 487775.0324 EPtot = -2132390.4435 BOND = 20593.1005 ANGLE = 54128.4626 DIHED = 76303.5450 1-4 NB = 25313.4636 1-4 EEL = 341181.4061 VDWAALS = 230728.1623 EELEC = -2880638.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 68756.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644613.6381 EKtot = 488114.1330 EPtot = -2132727.7711 BOND = 20408.2008 ANGLE = 54152.1087 DIHED = 76224.3061 1-4 NB = 25296.9866 1-4 EEL = 340975.1699 VDWAALS = 230026.1350 EELEC = -2879810.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 68757.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644616.0116 EKtot = 488747.7897 EPtot = -2133363.8013 BOND = 20561.2467 ANGLE = 54118.3554 DIHED = 76098.9843 1-4 NB = 25298.3067 1-4 EEL = 341442.9377 VDWAALS = 231009.3355 EELEC = -2881892.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 68758.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644617.6336 EKtot = 487977.7322 EPtot = -2132595.3658 BOND = 20446.7008 ANGLE = 54334.1260 DIHED = 76107.9581 1-4 NB = 25271.5121 1-4 EEL = 341512.6741 VDWAALS = 229813.4326 EELEC = -2880081.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 68759.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644611.5167 EKtot = 488332.5871 EPtot = -2132944.1037 BOND = 20396.6326 ANGLE = 54247.4618 DIHED = 76209.5712 1-4 NB = 25245.5417 1-4 EEL = 341306.8922 VDWAALS = 230653.7866 EELEC = -2881003.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 68760.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644609.1999 EKtot = 487952.3093 EPtot = -2132561.5092 BOND = 20770.6278 ANGLE = 54342.7248 DIHED = 76189.4949 1-4 NB = 25168.0494 1-4 EEL = 341066.5223 VDWAALS = 229247.6210 EELEC = -2879346.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 68761.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644615.0362 EKtot = 487625.1735 EPtot = -2132240.2097 BOND = 20403.1371 ANGLE = 54509.9472 DIHED = 76181.9535 1-4 NB = 25264.8951 1-4 EEL = 341370.4226 VDWAALS = 230310.1542 EELEC = -2880280.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 68762.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644615.1153 EKtot = 487848.9915 EPtot = -2132464.1068 BOND = 20364.4490 ANGLE = 54207.5899 DIHED = 76389.5768 1-4 NB = 25172.9827 1-4 EEL = 341089.4765 VDWAALS = 230662.3006 EELEC = -2880350.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 68763.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644615.3127 EKtot = 487723.1071 EPtot = -2132338.4198 BOND = 20250.3445 ANGLE = 54107.0004 DIHED = 76392.7301 1-4 NB = 25239.8249 1-4 EEL = 341058.8787 VDWAALS = 230740.6798 EELEC = -2880127.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 68764.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644612.3800 EKtot = 487446.8432 EPtot = -2132059.2232 BOND = 20341.4018 ANGLE = 54367.4576 DIHED = 76290.2493 1-4 NB = 25154.1002 1-4 EEL = 341125.3306 VDWAALS = 231312.3131 EELEC = -2880650.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 68765.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644604.6446 EKtot = 487123.5225 EPtot = -2131728.1671 BOND = 20725.3966 ANGLE = 54569.2159 DIHED = 76112.9546 1-4 NB = 25096.4667 1-4 EEL = 341035.5157 VDWAALS = 230581.0782 EELEC = -2879848.7949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 68766.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644614.7740 EKtot = 487650.8977 EPtot = -2132265.6716 BOND = 20426.8416 ANGLE = 54170.4039 DIHED = 76196.9388 1-4 NB = 25403.4063 1-4 EEL = 341377.7228 VDWAALS = 232440.0884 EELEC = -2882281.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 68767.000 TEMP(K) = 319.81 PRESS = 0.0 Etot = -1644621.4058 EKtot = 489225.1275 EPtot = -2133846.5333 BOND = 20337.0548 ANGLE = 54131.0428 DIHED = 76136.9306 1-4 NB = 25319.2170 1-4 EEL = 341169.7793 VDWAALS = 229986.2659 EELEC = -2880926.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 68768.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644608.3917 EKtot = 486850.9309 EPtot = -2131459.3226 BOND = 20510.0584 ANGLE = 54432.5798 DIHED = 76326.9354 1-4 NB = 25259.7787 1-4 EEL = 341089.1834 VDWAALS = 230451.8269 EELEC = -2879529.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 68769.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644614.6404 EKtot = 487922.5313 EPtot = -2132537.1717 BOND = 20586.5310 ANGLE = 54135.8567 DIHED = 76237.5328 1-4 NB = 25322.2485 1-4 EEL = 341181.2392 VDWAALS = 231743.7033 EELEC = -2881744.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 68770.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644613.1218 EKtot = 487676.6875 EPtot = -2132289.8093 BOND = 20549.6741 ANGLE = 54453.8802 DIHED = 76090.6348 1-4 NB = 25193.3152 1-4 EEL = 341075.9017 VDWAALS = 230566.3677 EELEC = -2880219.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 68771.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644617.0924 EKtot = 488124.6072 EPtot = -2132741.6995 BOND = 20558.7021 ANGLE = 54067.5453 DIHED = 76169.2213 1-4 NB = 25370.1339 1-4 EEL = 341474.7870 VDWAALS = 232153.5661 EELEC = -2882535.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 68772.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644610.9587 EKtot = 486954.8070 EPtot = -2131565.7656 BOND = 20380.8087 ANGLE = 54189.4086 DIHED = 76190.3814 1-4 NB = 25311.7827 1-4 EEL = 341301.7717 VDWAALS = 229822.0758 EELEC = -2878761.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 68773.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644615.7983 EKtot = 487772.3251 EPtot = -2132388.1234 BOND = 20456.8535 ANGLE = 54350.8645 DIHED = 76278.2951 1-4 NB = 25230.3137 1-4 EEL = 340912.4091 VDWAALS = 230990.8334 EELEC = -2880607.6928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 68774.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644610.6053 EKtot = 487140.1889 EPtot = -2131750.7942 BOND = 20524.1346 ANGLE = 54640.3144 DIHED = 76188.8027 1-4 NB = 25279.4080 1-4 EEL = 341033.0431 VDWAALS = 230530.7077 EELEC = -2879947.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 68775.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644618.5108 EKtot = 487855.7588 EPtot = -2132474.2696 BOND = 20358.4487 ANGLE = 54474.9457 DIHED = 76380.1103 1-4 NB = 25244.2798 1-4 EEL = 341242.5263 VDWAALS = 230633.8018 EELEC = -2880808.3822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 68776.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644617.4930 EKtot = 487909.6539 EPtot = -2132527.1469 BOND = 20499.0626 ANGLE = 54112.1166 DIHED = 76139.7345 1-4 NB = 25282.3132 1-4 EEL = 341425.4615 VDWAALS = 230994.1876 EELEC = -2880980.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 68777.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644616.2366 EKtot = 487658.5504 EPtot = -2132274.7871 BOND = 20554.6497 ANGLE = 54263.3317 DIHED = 76305.4310 1-4 NB = 25197.5323 1-4 EEL = 340713.9172 VDWAALS = 231331.2991 EELEC = -2880640.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 68778.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644613.5242 EKtot = 487092.1890 EPtot = -2131705.7132 BOND = 20569.0972 ANGLE = 54470.6159 DIHED = 76279.0839 1-4 NB = 25154.7986 1-4 EEL = 341224.2513 VDWAALS = 230633.7807 EELEC = -2880037.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 68779.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644616.1200 EKtot = 487802.7700 EPtot = -2132418.8901 BOND = 20347.7476 ANGLE = 54091.4205 DIHED = 76135.5707 1-4 NB = 25278.2378 1-4 EEL = 341243.1528 VDWAALS = 231326.2761 EELEC = -2880841.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 68780.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644609.4973 EKtot = 488013.4936 EPtot = -2132622.9909 BOND = 20422.4306 ANGLE = 54265.7518 DIHED = 76238.2755 1-4 NB = 25317.5709 1-4 EEL = 341253.1579 VDWAALS = 231394.8953 EELEC = -2881515.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 68781.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644614.0924 EKtot = 487828.2686 EPtot = -2132442.3610 BOND = 20560.0880 ANGLE = 54106.2436 DIHED = 76468.9297 1-4 NB = 25234.9984 1-4 EEL = 341170.6034 VDWAALS = 231065.7389 EELEC = -2881048.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 68782.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644614.8757 EKtot = 487112.6842 EPtot = -2131727.5599 BOND = 20664.1131 ANGLE = 54063.6008 DIHED = 76152.2606 1-4 NB = 25196.5590 1-4 EEL = 341207.6148 VDWAALS = 229918.7261 EELEC = -2878930.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 68783.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644616.7621 EKtot = 487965.0641 EPtot = -2132581.8262 BOND = 20478.0634 ANGLE = 54447.5764 DIHED = 76255.9990 1-4 NB = 25197.0274 1-4 EEL = 340897.2693 VDWAALS = 229569.3637 EELEC = -2879427.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 68784.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644613.6832 EKtot = 487786.9628 EPtot = -2132400.6459 BOND = 20661.5046 ANGLE = 54175.6439 DIHED = 76121.3083 1-4 NB = 25294.7041 1-4 EEL = 341200.6678 VDWAALS = 230175.9774 EELEC = -2880030.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 68785.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644611.5047 EKtot = 487032.9193 EPtot = -2131644.4240 BOND = 20480.2465 ANGLE = 54211.3555 DIHED = 76353.9887 1-4 NB = 25324.6476 1-4 EEL = 341376.0931 VDWAALS = 230567.8870 EELEC = -2879958.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 68786.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644611.2811 EKtot = 487928.6530 EPtot = -2132539.9341 BOND = 20721.3463 ANGLE = 54242.8068 DIHED = 76172.6112 1-4 NB = 25122.9574 1-4 EEL = 341320.4883 VDWAALS = 231427.3641 EELEC = -2881547.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 68787.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644613.4076 EKtot = 488046.9816 EPtot = -2132660.3892 BOND = 20585.3159 ANGLE = 53973.9710 DIHED = 76250.8976 1-4 NB = 25216.5759 1-4 EEL = 341216.8435 VDWAALS = 230919.8271 EELEC = -2880823.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 68788.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644611.6496 EKtot = 486997.0598 EPtot = -2131608.7095 BOND = 20570.2427 ANGLE = 54604.9836 DIHED = 76277.6217 1-4 NB = 25158.2036 1-4 EEL = 340931.3905 VDWAALS = 230600.5361 EELEC = -2879751.6877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 68789.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644608.7243 EKtot = 487607.9359 EPtot = -2132216.6602 BOND = 20560.1084 ANGLE = 54466.4248 DIHED = 76319.0381 1-4 NB = 25197.2545 1-4 EEL = 341324.9930 VDWAALS = 230260.7927 EELEC = -2880345.2717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 68790.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644611.7134 EKtot = 487909.1270 EPtot = -2132520.8404 BOND = 20396.1752 ANGLE = 54319.3067 DIHED = 76319.4810 1-4 NB = 25204.3197 1-4 EEL = 341135.4259 VDWAALS = 231284.1690 EELEC = -2881179.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 68791.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644608.2096 EKtot = 487409.1340 EPtot = -2132017.3436 BOND = 20472.3377 ANGLE = 54303.7936 DIHED = 76233.5549 1-4 NB = 25152.3631 1-4 EEL = 341112.8911 VDWAALS = 230716.6044 EELEC = -2880008.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 68792.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644613.5022 EKtot = 488054.7141 EPtot = -2132668.2163 BOND = 20382.3599 ANGLE = 54309.1849 DIHED = 76314.4462 1-4 NB = 25299.8240 1-4 EEL = 341184.2827 VDWAALS = 231522.9609 EELEC = -2881681.2749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 68793.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644617.5428 EKtot = 487434.0270 EPtot = -2132051.5698 BOND = 20351.5034 ANGLE = 53914.9999 DIHED = 76184.4368 1-4 NB = 25303.7621 1-4 EEL = 341291.5055 VDWAALS = 230956.3610 EELEC = -2880054.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 68794.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644615.7005 EKtot = 487258.8220 EPtot = -2131874.5225 BOND = 20329.9936 ANGLE = 53951.0855 DIHED = 76247.0409 1-4 NB = 25298.9404 1-4 EEL = 341093.4812 VDWAALS = 230695.1683 EELEC = -2879490.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 68795.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644613.4516 EKtot = 487845.0220 EPtot = -2132458.4736 BOND = 20398.2935 ANGLE = 54054.7868 DIHED = 76199.8849 1-4 NB = 25162.4114 1-4 EEL = 340907.4422 VDWAALS = 230339.7623 EELEC = -2879521.0546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 68796.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644611.5830 EKtot = 487742.3684 EPtot = -2132353.9514 BOND = 20346.8671 ANGLE = 54336.9830 DIHED = 76271.6331 1-4 NB = 25239.0765 1-4 EEL = 341318.9792 VDWAALS = 230402.2805 EELEC = -2880269.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 68797.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644611.7567 EKtot = 487830.1452 EPtot = -2132441.9019 BOND = 20561.5314 ANGLE = 53894.7855 DIHED = 76178.3142 1-4 NB = 25247.6782 1-4 EEL = 341150.9080 VDWAALS = 230074.9154 EELEC = -2879550.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 68798.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644615.8910 EKtot = 487843.7324 EPtot = -2132459.6234 BOND = 20367.6997 ANGLE = 54096.6224 DIHED = 76215.6159 1-4 NB = 25266.9227 1-4 EEL = 341205.2640 VDWAALS = 230222.0251 EELEC = -2879833.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 68799.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644612.5526 EKtot = 487833.9507 EPtot = -2132446.5033 BOND = 20296.9224 ANGLE = 54451.7018 DIHED = 76307.7793 1-4 NB = 25191.1084 1-4 EEL = 340881.5954 VDWAALS = 230161.8288 EELEC = -2879737.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 68800.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644610.9084 EKtot = 488439.1170 EPtot = -2133050.0254 BOND = 20545.6949 ANGLE = 54162.0772 DIHED = 76132.8538 1-4 NB = 25292.7327 1-4 EEL = 341531.2194 VDWAALS = 230282.0861 EELEC = -2880996.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 68801.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644610.9572 EKtot = 487472.5950 EPtot = -2132083.5522 BOND = 20399.3552 ANGLE = 54451.5253 DIHED = 76163.9489 1-4 NB = 25296.0198 1-4 EEL = 341165.3179 VDWAALS = 230786.4849 EELEC = -2880346.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 68802.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644609.1758 EKtot = 488103.8734 EPtot = -2132713.0492 BOND = 20443.5171 ANGLE = 54390.4012 DIHED = 76255.6652 1-4 NB = 25214.2225 1-4 EEL = 341027.6296 VDWAALS = 231453.8082 EELEC = -2881498.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 68803.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644609.5159 EKtot = 488311.0838 EPtot = -2132920.5997 BOND = 20408.8091 ANGLE = 54246.5666 DIHED = 76172.3402 1-4 NB = 25187.2217 1-4 EEL = 341050.4239 VDWAALS = 229848.7873 EELEC = -2879834.7485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 68804.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644615.0652 EKtot = 488235.1160 EPtot = -2132850.1811 BOND = 20423.4128 ANGLE = 54284.7834 DIHED = 76145.7908 1-4 NB = 25239.9017 1-4 EEL = 341057.3708 VDWAALS = 229362.3923 EELEC = -2879363.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 68805.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644613.1029 EKtot = 488768.3998 EPtot = -2133381.5027 BOND = 20354.1591 ANGLE = 54037.0726 DIHED = 76357.2256 1-4 NB = 25283.7088 1-4 EEL = 341395.0062 VDWAALS = 230768.6894 EELEC = -2881577.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 68806.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644613.7469 EKtot = 487882.0881 EPtot = -2132495.8350 BOND = 20260.7979 ANGLE = 54205.9177 DIHED = 76232.0623 1-4 NB = 25339.5217 1-4 EEL = 341216.3613 VDWAALS = 231078.8018 EELEC = -2880829.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 68807.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644611.4854 EKtot = 486815.7389 EPtot = -2131427.2243 BOND = 20475.2553 ANGLE = 54066.9529 DIHED = 76256.3567 1-4 NB = 25232.2841 1-4 EEL = 341280.4123 VDWAALS = 228984.6121 EELEC = -2877723.0977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 68808.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644612.9568 EKtot = 487868.0470 EPtot = -2132481.0038 BOND = 20450.8010 ANGLE = 54147.6228 DIHED = 76260.7473 1-4 NB = 25275.2587 1-4 EEL = 341370.3553 VDWAALS = 231426.2662 EELEC = -2881412.0552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 68809.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644616.5355 EKtot = 487615.9341 EPtot = -2132232.4696 BOND = 20427.7147 ANGLE = 53961.2586 DIHED = 76354.0017 1-4 NB = 25301.2086 1-4 EEL = 341193.2266 VDWAALS = 231555.0053 EELEC = -2881024.8851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 68810.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644613.4154 EKtot = 487751.7913 EPtot = -2132365.2067 BOND = 20398.6073 ANGLE = 54110.0641 DIHED = 76226.0354 1-4 NB = 25295.5323 1-4 EEL = 341245.7723 VDWAALS = 231078.3431 EELEC = -2880719.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 68811.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644612.9287 EKtot = 488261.8243 EPtot = -2132874.7530 BOND = 20333.6794 ANGLE = 54149.4385 DIHED = 76328.1738 1-4 NB = 25209.2016 1-4 EEL = 341203.2950 VDWAALS = 230046.5476 EELEC = -2880145.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 68812.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644618.1143 EKtot = 488005.1763 EPtot = -2132623.2905 BOND = 20638.7730 ANGLE = 54026.6621 DIHED = 76306.1281 1-4 NB = 25172.5010 1-4 EEL = 341272.8748 VDWAALS = 231263.8525 EELEC = -2881304.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 68813.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644613.2375 EKtot = 488774.3892 EPtot = -2133387.6266 BOND = 20517.6777 ANGLE = 54521.3545 DIHED = 76113.1078 1-4 NB = 25139.2869 1-4 EEL = 341343.5883 VDWAALS = 230260.1561 EELEC = -2881282.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 68814.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644604.5401 EKtot = 487057.1611 EPtot = -2131661.7012 BOND = 20668.2816 ANGLE = 54163.9557 DIHED = 76289.0256 1-4 NB = 25172.1833 1-4 EEL = 341237.0484 VDWAALS = 230865.1869 EELEC = -2880057.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 68815.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644605.5205 EKtot = 487577.3030 EPtot = -2132182.8235 BOND = 20320.0184 ANGLE = 54332.2601 DIHED = 76302.1435 1-4 NB = 25253.8919 1-4 EEL = 341408.6908 VDWAALS = 232521.8916 EELEC = -2882321.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 68816.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644606.4160 EKtot = 487113.6507 EPtot = -2131720.0667 BOND = 20392.7356 ANGLE = 54378.6895 DIHED = 76259.2873 1-4 NB = 25272.2875 1-4 EEL = 341310.2402 VDWAALS = 231068.2995 EELEC = -2880401.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 68817.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644612.5368 EKtot = 487167.5160 EPtot = -2131780.0528 BOND = 20460.1063 ANGLE = 54185.3571 DIHED = 76227.3711 1-4 NB = 25296.6093 1-4 EEL = 341350.2197 VDWAALS = 230068.6149 EELEC = -2879368.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 68818.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644610.0941 EKtot = 488037.7292 EPtot = -2132647.8233 BOND = 20499.2305 ANGLE = 54499.7423 DIHED = 76396.3210 1-4 NB = 25296.1874 1-4 EEL = 341311.9421 VDWAALS = 229818.6560 EELEC = -2880469.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 68819.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644610.8525 EKtot = 487142.5229 EPtot = -2131753.3754 BOND = 20565.3126 ANGLE = 54200.6176 DIHED = 76360.6160 1-4 NB = 25347.8922 1-4 EEL = 341310.8496 VDWAALS = 230100.9352 EELEC = -2879639.5987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 68820.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644614.6685 EKtot = 488272.9926 EPtot = -2132887.6612 BOND = 20554.5022 ANGLE = 53980.0091 DIHED = 76159.9030 1-4 NB = 25228.0064 1-4 EEL = 341368.6547 VDWAALS = 231004.8875 EELEC = -2881183.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 68821.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644613.4276 EKtot = 487936.0655 EPtot = -2132549.4931 BOND = 20588.0045 ANGLE = 53975.0473 DIHED = 76230.6806 1-4 NB = 25231.1409 1-4 EEL = 341413.7191 VDWAALS = 231006.8324 EELEC = -2880994.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 68822.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644617.2506 EKtot = 487759.4817 EPtot = -2132376.7323 BOND = 20435.1977 ANGLE = 54329.1291 DIHED = 76282.8384 1-4 NB = 25351.1164 1-4 EEL = 341469.9774 VDWAALS = 229974.5233 EELEC = -2880219.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 68823.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644604.5110 EKtot = 487094.0211 EPtot = -2131698.5320 BOND = 20614.7136 ANGLE = 54244.3530 DIHED = 76361.3533 1-4 NB = 25266.5708 1-4 EEL = 341207.5660 VDWAALS = 231588.2107 EELEC = -2880981.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 68824.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644619.9331 EKtot = 488745.0791 EPtot = -2133365.0122 BOND = 20409.9628 ANGLE = 54102.7076 DIHED = 76253.2415 1-4 NB = 25274.8112 1-4 EEL = 341237.0443 VDWAALS = 229236.4019 EELEC = -2879879.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 68825.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644610.9075 EKtot = 487187.5366 EPtot = -2131798.4441 BOND = 20487.6222 ANGLE = 54126.8198 DIHED = 76325.9403 1-4 NB = 25279.5573 1-4 EEL = 341157.2125 VDWAALS = 229827.5154 EELEC = -2879003.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 68826.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644610.9097 EKtot = 487755.5127 EPtot = -2132366.4224 BOND = 20430.6499 ANGLE = 54254.9219 DIHED = 76175.5923 1-4 NB = 25362.5654 1-4 EEL = 341290.9032 VDWAALS = 230449.5398 EELEC = -2880330.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 68827.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644611.2889 EKtot = 487545.1087 EPtot = -2132156.3976 BOND = 20506.7766 ANGLE = 54370.9133 DIHED = 76173.5082 1-4 NB = 25214.3649 1-4 EEL = 341041.7264 VDWAALS = 229667.6697 EELEC = -2879131.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 68828.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644612.0695 EKtot = 487564.4728 EPtot = -2132176.5422 BOND = 20400.7134 ANGLE = 54154.1181 DIHED = 76203.4459 1-4 NB = 25360.8426 1-4 EEL = 341247.2431 VDWAALS = 230726.8498 EELEC = -2880269.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 68829.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644611.5889 EKtot = 487496.2660 EPtot = -2132107.8549 BOND = 20561.0341 ANGLE = 54257.5874 DIHED = 76298.0979 1-4 NB = 25215.3392 1-4 EEL = 340909.2437 VDWAALS = 231133.7248 EELEC = -2880482.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 68830.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644606.7364 EKtot = 487235.6383 EPtot = -2131842.3747 BOND = 20717.6688 ANGLE = 54332.2573 DIHED = 76264.5302 1-4 NB = 25186.4113 1-4 EEL = 341294.1247 VDWAALS = 231341.3709 EELEC = -2880978.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 68831.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644613.8619 EKtot = 488342.6683 EPtot = -2132956.5302 BOND = 20686.1740 ANGLE = 53958.1124 DIHED = 76194.7168 1-4 NB = 25321.8445 1-4 EEL = 341444.2331 VDWAALS = 231643.3256 EELEC = -2882204.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 68832.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644612.5145 EKtot = 487172.9019 EPtot = -2131785.4164 BOND = 20491.5839 ANGLE = 54659.8567 DIHED = 76210.1150 1-4 NB = 25248.5314 1-4 EEL = 341522.2595 VDWAALS = 231246.7518 EELEC = -2881164.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 68833.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644612.0777 EKtot = 487600.4547 EPtot = -2132212.5323 BOND = 20537.8277 ANGLE = 54326.9137 DIHED = 76377.7789 1-4 NB = 25365.3689 1-4 EEL = 341250.4707 VDWAALS = 229312.6374 EELEC = -2879383.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 68834.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644617.4218 EKtot = 487573.1108 EPtot = -2132190.5326 BOND = 20428.4294 ANGLE = 54185.5010 DIHED = 76331.1848 1-4 NB = 25288.6441 1-4 EEL = 341301.4207 VDWAALS = 230914.0361 EELEC = -2880639.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 68835.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644612.0821 EKtot = 488603.5801 EPtot = -2133215.6622 BOND = 20339.7647 ANGLE = 54564.8717 DIHED = 76181.9042 1-4 NB = 25258.5631 1-4 EEL = 341116.9321 VDWAALS = 231177.8815 EELEC = -2881855.5795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 68836.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644614.3538 EKtot = 488502.4560 EPtot = -2133116.8098 BOND = 20648.9961 ANGLE = 54172.8229 DIHED = 76311.8816 1-4 NB = 25282.7340 1-4 EEL = 341531.5270 VDWAALS = 231144.4011 EELEC = -2882209.1726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 68837.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644612.5511 EKtot = 487633.7182 EPtot = -2132246.2693 BOND = 20352.0365 ANGLE = 54263.0143 DIHED = 76200.1500 1-4 NB = 25316.6108 1-4 EEL = 341160.4495 VDWAALS = 230703.7815 EELEC = -2880242.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 68838.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644612.4138 EKtot = 487528.8737 EPtot = -2132141.2875 BOND = 20438.8950 ANGLE = 54517.6057 DIHED = 76326.9682 1-4 NB = 25273.7973 1-4 EEL = 341055.5436 VDWAALS = 231378.6242 EELEC = -2881132.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 68839.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644611.7713 EKtot = 487149.9851 EPtot = -2131761.7564 BOND = 20386.7418 ANGLE = 53974.9513 DIHED = 76343.0895 1-4 NB = 25427.8797 1-4 EEL = 341095.6274 VDWAALS = 230880.9240 EELEC = -2879870.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 68840.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644604.8078 EKtot = 487300.8698 EPtot = -2131905.6776 BOND = 20498.4330 ANGLE = 54419.3453 DIHED = 76258.5769 1-4 NB = 25197.0549 1-4 EEL = 341091.4173 VDWAALS = 230233.0906 EELEC = -2879603.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 68841.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644610.0700 EKtot = 487671.6621 EPtot = -2132281.7321 BOND = 20580.6373 ANGLE = 54309.7764 DIHED = 76257.7235 1-4 NB = 25223.1272 1-4 EEL = 341136.8128 VDWAALS = 229405.9083 EELEC = -2879195.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 68842.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644602.1809 EKtot = 487223.5255 EPtot = -2131825.7064 BOND = 20572.3247 ANGLE = 54606.5540 DIHED = 76271.9934 1-4 NB = 25291.8237 1-4 EEL = 341067.3075 VDWAALS = 231559.8074 EELEC = -2881195.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 68843.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644614.7389 EKtot = 488181.8026 EPtot = -2132796.5415 BOND = 20239.6941 ANGLE = 54353.0907 DIHED = 76310.4200 1-4 NB = 25359.0766 1-4 EEL = 341359.4278 VDWAALS = 230732.9424 EELEC = -2881151.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 68844.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644613.5975 EKtot = 488355.4664 EPtot = -2132969.0638 BOND = 20267.3099 ANGLE = 54288.6320 DIHED = 76320.5363 1-4 NB = 25287.1061 1-4 EEL = 341508.0822 VDWAALS = 230636.5354 EELEC = -2881277.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 68845.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644609.1118 EKtot = 487952.8837 EPtot = -2132561.9955 BOND = 20390.4185 ANGLE = 54577.8269 DIHED = 76292.9736 1-4 NB = 25311.3394 1-4 EEL = 341509.9571 VDWAALS = 230940.2736 EELEC = -2881584.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 68846.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644605.2109 EKtot = 487114.0934 EPtot = -2131719.3043 BOND = 20494.7842 ANGLE = 54701.6853 DIHED = 76270.9917 1-4 NB = 25219.6613 1-4 EEL = 341279.6638 VDWAALS = 230229.6293 EELEC = -2879915.7199 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) = 68847.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644612.7394 EKtot = 488465.3193 EPtot = -2133078.0587 BOND = 20493.8954 ANGLE = 54387.0200 DIHED = 76172.1670 1-4 NB = 25284.4353 1-4 EEL = 341298.9265 VDWAALS = 231118.2262 EELEC = -2881832.7290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 68848.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644614.2714 EKtot = 488629.1368 EPtot = -2133243.4082 BOND = 20691.1542 ANGLE = 54268.7890 DIHED = 76308.8718 1-4 NB = 25249.5875 1-4 EEL = 341405.4836 VDWAALS = 231365.1252 EELEC = -2882532.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 68849.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644608.9527 EKtot = 488119.3578 EPtot = -2132728.3105 BOND = 20735.2730 ANGLE = 54645.8096 DIHED = 76220.3362 1-4 NB = 25220.8564 1-4 EEL = 341468.8585 VDWAALS = 230521.4957 EELEC = -2881540.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 68850.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644614.7402 EKtot = 488037.8895 EPtot = -2132652.6296 BOND = 20619.0276 ANGLE = 54432.3342 DIHED = 76260.9253 1-4 NB = 25292.1210 1-4 EEL = 341043.4810 VDWAALS = 230197.4400 EELEC = -2880497.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 68851.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644616.0363 EKtot = 488161.9715 EPtot = -2132778.0079 BOND = 20671.5360 ANGLE = 54663.0195 DIHED = 76122.4096 1-4 NB = 25381.0076 1-4 EEL = 341556.6245 VDWAALS = 230383.2038 EELEC = -2881555.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 68852.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644618.5362 EKtot = 488044.0713 EPtot = -2132662.6075 BOND = 20370.6273 ANGLE = 54436.9363 DIHED = 76179.8394 1-4 NB = 25301.2657 1-4 EEL = 341135.5116 VDWAALS = 231293.4962 EELEC = -2881380.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 68853.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644615.7984 EKtot = 488018.0495 EPtot = -2132633.8479 BOND = 20358.1360 ANGLE = 54387.5578 DIHED = 76331.4398 1-4 NB = 25332.6890 1-4 EEL = 341178.0920 VDWAALS = 230086.5184 EELEC = -2880308.2808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 68854.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644615.8965 EKtot = 488846.6856 EPtot = -2133462.5821 BOND = 20311.2184 ANGLE = 54317.8741 DIHED = 76230.9793 1-4 NB = 25220.7008 1-4 EEL = 341291.4018 VDWAALS = 231217.1362 EELEC = -2882051.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 68855.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644614.6913 EKtot = 487834.1202 EPtot = -2132448.8115 BOND = 20677.1141 ANGLE = 54227.6838 DIHED = 76167.2135 1-4 NB = 25239.4187 1-4 EEL = 340895.9735 VDWAALS = 230855.0109 EELEC = -2880511.2259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 68856.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644610.7151 EKtot = 487208.9910 EPtot = -2131819.7061 BOND = 20641.1220 ANGLE = 54487.9642 DIHED = 76301.3025 1-4 NB = 25225.9745 1-4 EEL = 341215.5218 VDWAALS = 231539.1749 EELEC = -2881230.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 68857.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644609.1505 EKtot = 487615.9331 EPtot = -2132225.0836 BOND = 20489.1427 ANGLE = 54364.4149 DIHED = 76358.9799 1-4 NB = 25344.1864 1-4 EEL = 341352.3959 VDWAALS = 229623.7449 EELEC = -2879757.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 68858.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644612.7659 EKtot = 487825.8265 EPtot = -2132438.5924 BOND = 20775.7060 ANGLE = 54608.2696 DIHED = 76276.6340 1-4 NB = 25179.8219 1-4 EEL = 341095.4660 VDWAALS = 229627.6629 EELEC = -2880002.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 68859.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644614.7432 EKtot = 487855.2065 EPtot = -2132469.9498 BOND = 20462.6673 ANGLE = 54587.8589 DIHED = 76301.9191 1-4 NB = 25322.7580 1-4 EEL = 341305.2492 VDWAALS = 230122.3955 EELEC = -2880572.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 68860.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644616.3412 EKtot = 488460.5155 EPtot = -2133076.8566 BOND = 20352.8173 ANGLE = 54155.2266 DIHED = 76253.1851 1-4 NB = 25332.1836 1-4 EEL = 341540.7075 VDWAALS = 230111.7284 EELEC = -2880822.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 68861.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644616.2068 EKtot = 488663.1308 EPtot = -2133279.3376 BOND = 20521.4002 ANGLE = 54489.5176 DIHED = 76182.6525 1-4 NB = 25230.1249 1-4 EEL = 340955.2257 VDWAALS = 231014.6485 EELEC = -2881672.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 68862.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644616.6471 EKtot = 488267.3321 EPtot = -2132883.9793 BOND = 20353.4788 ANGLE = 54188.0769 DIHED = 76313.2127 1-4 NB = 25348.4781 1-4 EEL = 341438.3074 VDWAALS = 231396.5220 EELEC = -2881922.0552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 68863.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644612.9405 EKtot = 488004.3173 EPtot = -2132617.2578 BOND = 20529.3401 ANGLE = 54573.5691 DIHED = 76293.3126 1-4 NB = 25289.1724 1-4 EEL = 341131.1489 VDWAALS = 231342.3053 EELEC = -2881776.1062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 68864.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644616.0048 EKtot = 487813.8615 EPtot = -2132429.8663 BOND = 20424.3267 ANGLE = 54587.1195 DIHED = 76308.7508 1-4 NB = 25237.2542 1-4 EEL = 341332.4212 VDWAALS = 230989.0027 EELEC = -2881308.7415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 68865.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644606.0896 EKtot = 487091.1152 EPtot = -2131697.2048 BOND = 20488.2411 ANGLE = 54267.6952 DIHED = 76201.4123 1-4 NB = 25230.7211 1-4 EEL = 341320.2062 VDWAALS = 230389.5714 EELEC = -2879595.0522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 68866.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644606.4008 EKtot = 488196.0713 EPtot = -2132802.4721 BOND = 20436.6514 ANGLE = 54336.0824 DIHED = 76394.5254 1-4 NB = 25257.0427 1-4 EEL = 341299.6088 VDWAALS = 231198.0222 EELEC = -2881724.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 68867.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644615.5413 EKtot = 487871.0880 EPtot = -2132486.6293 BOND = 20387.1434 ANGLE = 54142.2177 DIHED = 76162.1602 1-4 NB = 25228.0372 1-4 EEL = 341566.3887 VDWAALS = 230434.4598 EELEC = -2880407.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 68868.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644611.1199 EKtot = 487012.7956 EPtot = -2131623.9155 BOND = 20355.3797 ANGLE = 54338.9290 DIHED = 76403.1553 1-4 NB = 25375.4320 1-4 EEL = 341444.0829 VDWAALS = 229978.7298 EELEC = -2879519.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 68869.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644611.4006 EKtot = 487509.9103 EPtot = -2132121.3110 BOND = 20408.2767 ANGLE = 54243.0061 DIHED = 76340.3532 1-4 NB = 25320.5054 1-4 EEL = 341198.4653 VDWAALS = 230581.9634 EELEC = -2880213.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 68870.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644612.1117 EKtot = 486755.7254 EPtot = -2131367.8371 BOND = 20396.7093 ANGLE = 54382.6441 DIHED = 76301.4980 1-4 NB = 25289.3595 1-4 EEL = 341348.8865 VDWAALS = 230141.1753 EELEC = -2879228.1098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 68871.000 TEMP(K) = 318.07 PRESS = 0.0 Etot = -1644609.3482 EKtot = 486560.3042 EPtot = -2131169.6524 BOND = 20510.0492 ANGLE = 54513.6276 DIHED = 76184.7478 1-4 NB = 25251.0630 1-4 EEL = 341362.8392 VDWAALS = 229900.4719 EELEC = -2878892.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 68872.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644605.8307 EKtot = 487187.0836 EPtot = -2131792.9143 BOND = 20476.6567 ANGLE = 54618.7872 DIHED = 76297.7787 1-4 NB = 25302.9210 1-4 EEL = 341330.2956 VDWAALS = 229653.5808 EELEC = -2879472.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 68873.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644611.6430 EKtot = 487730.5114 EPtot = -2132342.1543 BOND = 20470.7743 ANGLE = 54175.9297 DIHED = 76234.8942 1-4 NB = 25387.4691 1-4 EEL = 341340.9638 VDWAALS = 229076.2110 EELEC = -2879028.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 68874.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644614.8736 EKtot = 487354.2809 EPtot = -2131969.1545 BOND = 20397.0294 ANGLE = 54573.3558 DIHED = 76194.8967 1-4 NB = 25265.7282 1-4 EEL = 341405.1232 VDWAALS = 230567.6304 EELEC = -2880372.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 68875.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644616.5625 EKtot = 487772.2626 EPtot = -2132388.8251 BOND = 20368.8840 ANGLE = 54445.4608 DIHED = 76442.2223 1-4 NB = 25377.8849 1-4 EEL = 341372.5181 VDWAALS = 232174.4060 EELEC = -2882570.2012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 68876.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644613.5469 EKtot = 487066.4563 EPtot = -2131680.0032 BOND = 20525.1635 ANGLE = 54111.6401 DIHED = 76179.9879 1-4 NB = 25165.0998 1-4 EEL = 341291.3147 VDWAALS = 229850.6652 EELEC = -2878803.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 68877.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644610.2035 EKtot = 487138.1546 EPtot = -2131748.3582 BOND = 20371.1785 ANGLE = 54305.4791 DIHED = 76350.5213 1-4 NB = 25265.3737 1-4 EEL = 341445.7055 VDWAALS = 229326.3172 EELEC = -2878812.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 68878.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644616.7164 EKtot = 487943.2440 EPtot = -2132559.9604 BOND = 20444.0312 ANGLE = 54251.3693 DIHED = 76323.3269 1-4 NB = 25249.6621 1-4 EEL = 341186.4331 VDWAALS = 230496.3910 EELEC = -2880511.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 68879.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644613.2766 EKtot = 487629.4716 EPtot = -2132242.7481 BOND = 20601.7189 ANGLE = 54276.3888 DIHED = 76157.4214 1-4 NB = 25389.0967 1-4 EEL = 341594.7503 VDWAALS = 230535.7294 EELEC = -2880797.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 68880.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644617.3638 EKtot = 488170.5852 EPtot = -2132787.9490 BOND = 20456.0469 ANGLE = 54206.6881 DIHED = 76185.2720 1-4 NB = 25438.3573 1-4 EEL = 341582.1302 VDWAALS = 230852.6484 EELEC = -2881509.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 68881.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644613.7848 EKtot = 487945.5204 EPtot = -2132559.3053 BOND = 20514.2973 ANGLE = 54076.8225 DIHED = 76369.8180 1-4 NB = 25309.2406 1-4 EEL = 341650.6028 VDWAALS = 231314.7806 EELEC = -2881794.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 68882.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644612.7851 EKtot = 487679.0389 EPtot = -2132291.8240 BOND = 20372.8538 ANGLE = 54564.6542 DIHED = 76115.4564 1-4 NB = 25296.4071 1-4 EEL = 341364.2760 VDWAALS = 232260.2379 EELEC = -2882265.7094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 68883.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644609.2932 EKtot = 487418.5511 EPtot = -2132027.8443 BOND = 20405.2483 ANGLE = 54226.9210 DIHED = 76210.7056 1-4 NB = 25276.0186 1-4 EEL = 341303.2304 VDWAALS = 229521.1568 EELEC = -2878971.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 68884.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644609.3630 EKtot = 488326.3229 EPtot = -2132935.6858 BOND = 20657.4995 ANGLE = 54566.2078 DIHED = 76193.0461 1-4 NB = 25265.4314 1-4 EEL = 341437.1050 VDWAALS = 230473.1653 EELEC = -2881528.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 68885.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644612.7183 EKtot = 487351.9842 EPtot = -2131964.7025 BOND = 20564.9737 ANGLE = 54267.7929 DIHED = 76230.8600 1-4 NB = 25276.6938 1-4 EEL = 341377.2800 VDWAALS = 231568.5393 EELEC = -2881250.8421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 68886.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644615.8941 EKtot = 488181.0458 EPtot = -2132796.9399 BOND = 20341.4917 ANGLE = 54365.1737 DIHED = 76364.1268 1-4 NB = 25343.1159 1-4 EEL = 341515.2947 VDWAALS = 230814.6327 EELEC = -2881540.7754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 68887.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644614.0915 EKtot = 487688.9206 EPtot = -2132303.0121 BOND = 20454.3983 ANGLE = 54352.2087 DIHED = 76388.2313 1-4 NB = 25180.8377 1-4 EEL = 341257.1359 VDWAALS = 229835.7905 EELEC = -2879771.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 68888.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644610.4488 EKtot = 487270.6425 EPtot = -2131881.0912 BOND = 20579.6887 ANGLE = 54450.5987 DIHED = 76298.6517 1-4 NB = 25180.6601 1-4 EEL = 341256.2865 VDWAALS = 230917.5617 EELEC = -2880564.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 68889.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644609.9418 EKtot = 488126.7534 EPtot = -2132736.6953 BOND = 20521.1170 ANGLE = 54067.3706 DIHED = 76385.7405 1-4 NB = 25408.3298 1-4 EEL = 341458.9589 VDWAALS = 230200.1641 EELEC = -2880778.3762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 68890.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644609.7378 EKtot = 487442.6398 EPtot = -2132052.3776 BOND = 20524.7328 ANGLE = 54541.0580 DIHED = 76371.2097 1-4 NB = 25459.5854 1-4 EEL = 341638.5488 VDWAALS = 231506.1828 EELEC = -2882093.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 68891.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644610.2954 EKtot = 487006.5015 EPtot = -2131616.7969 BOND = 20490.1957 ANGLE = 54896.6754 DIHED = 76210.1789 1-4 NB = 25298.0258 1-4 EEL = 341410.0753 VDWAALS = 230894.0924 EELEC = -2880816.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 68892.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644615.1005 EKtot = 488177.5174 EPtot = -2132792.6179 BOND = 20657.6207 ANGLE = 54484.0042 DIHED = 76176.7711 1-4 NB = 25239.4303 1-4 EEL = 341239.4648 VDWAALS = 230706.1222 EELEC = -2881296.0313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 68893.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644614.8841 EKtot = 487971.2462 EPtot = -2132586.1303 BOND = 20716.3424 ANGLE = 54519.4602 DIHED = 76281.3886 1-4 NB = 25322.3505 1-4 EEL = 341292.7240 VDWAALS = 232058.6135 EELEC = -2882777.0094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 68894.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644615.7878 EKtot = 487838.4171 EPtot = -2132454.2049 BOND = 20524.9221 ANGLE = 54440.2785 DIHED = 76237.8688 1-4 NB = 25284.6641 1-4 EEL = 341199.3791 VDWAALS = 230316.9242 EELEC = -2880458.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 68895.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644610.6751 EKtot = 487618.5835 EPtot = -2132229.2586 BOND = 20543.0357 ANGLE = 54522.2862 DIHED = 76307.3025 1-4 NB = 25395.0919 1-4 EEL = 341388.4891 VDWAALS = 230432.1328 EELEC = -2880817.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 68896.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644607.2540 EKtot = 487896.3951 EPtot = -2132503.6490 BOND = 20579.2889 ANGLE = 54662.1118 DIHED = 76214.1302 1-4 NB = 25175.9214 1-4 EEL = 341169.6372 VDWAALS = 230483.4580 EELEC = -2880788.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 68897.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644615.6670 EKtot = 488003.9451 EPtot = -2132619.6122 BOND = 20512.6418 ANGLE = 54352.8482 DIHED = 76318.7675 1-4 NB = 25301.4271 1-4 EEL = 341499.3189 VDWAALS = 230656.6814 EELEC = -2881261.2971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 68898.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644608.2185 EKtot = 488111.0531 EPtot = -2132719.2716 BOND = 20590.3560 ANGLE = 54624.5157 DIHED = 76223.1442 1-4 NB = 25225.4232 1-4 EEL = 341329.5793 VDWAALS = 231943.9960 EELEC = -2882656.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 68899.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644608.1468 EKtot = 488094.9337 EPtot = -2132703.0805 BOND = 20500.9640 ANGLE = 54651.1056 DIHED = 76375.0724 1-4 NB = 25236.6125 1-4 EEL = 341335.1289 VDWAALS = 231277.5846 EELEC = -2882079.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 68900.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644613.8520 EKtot = 487793.9168 EPtot = -2132407.7688 BOND = 20320.4102 ANGLE = 54596.0635 DIHED = 76332.1792 1-4 NB = 25321.3751 1-4 EEL = 341690.8210 VDWAALS = 230703.2848 EELEC = -2881371.9025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 68900.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644614.4951 EKtot = 487783.9925 EPtot = -2132398.4876 BOND = 20469.7835 ANGLE = 54294.4979 DIHED = 76231.2227 1-4 NB = 25267.3740 1-4 EEL = 341281.8339 VDWAALS = 230643.9386 EELEC = -2880587.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 68900.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 3.9644 EKtot = 457.3249 EPtot = 458.7656 BOND = 115.6371 ANGLE = 180.1140 DIHED = 95.6712 1-4 NB = 69.0178 1-4 EEL = 171.5669 VDWAALS = 718.0606 EELEC = 944.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 3.9806 Ewald error estimate: 0.1920E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10787.76 24.06 | Nonbond 31963.08 71.29 | Bond 12.36 0.03 | Angle 95.50 0.21 | Dihedral 385.75 0.86 | Shake 804.12 1.79 | RunMD 784.85 1.75 | Other 0.62 0.00 | ------------------------------ | Total 44834.03 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4154.15 9.27 | Build List 1408.21 3.14 | --------------------------------- | Total 5562.36 12.41 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16449.06 36.69 | Exclude Masked 478.67 1.07 | Other 1473.94 3.29 | --------------------------------- | Total 18401.67 41.04 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 501.75 1.12 | Grid Charges 545.97 1.22 | Scalar Sum 1981.58 4.42 | Gradient Sum 945.14 2.11 | FFT 3800.92 8.48 | --------------------------------- | Total 7775.35 17.34 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.50 0.47 | Image Reassign 14.24 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.31 0.50 | Master Setup CPU time: 5.95 seconds | Master NonSetup CPU time: 46855.61 seconds | Master Total CPU time: 46861.56 seconds 13.02 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 46949 seconds | Master Total wall time: 46956 seconds 13.04 hours