------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/20/2008 at 06:55:35 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod69.out | INPCRD: 116_1XCK_apo_temp320_prod68.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod69.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod69.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 = 85400.000 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) = 85401.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644336.5124 EKtot = 487413.5685 EPtot = -2131750.0809 BOND = 20448.3873 ANGLE = 54303.2337 DIHED = 76353.2855 1-4 NB = 25239.9173 1-4 EEL = 341183.5831 VDWAALS = 230676.1207 EELEC = -2879954.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 85402.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644339.6809 EKtot = 487628.4567 EPtot = -2131968.1376 BOND = 20363.2943 ANGLE = 54308.1996 DIHED = 76219.5500 1-4 NB = 25285.8348 1-4 EEL = 341322.1946 VDWAALS = 230220.6293 EELEC = -2879687.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 85403.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644341.8765 EKtot = 487861.2570 EPtot = -2132203.1335 BOND = 20478.9542 ANGLE = 54176.5806 DIHED = 76134.0325 1-4 NB = 25157.2779 1-4 EEL = 341134.1242 VDWAALS = 230263.8169 EELEC = -2879547.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 85404.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644337.5523 EKtot = 487519.7070 EPtot = -2131857.2593 BOND = 20539.6183 ANGLE = 54080.3547 DIHED = 76030.5683 1-4 NB = 25289.4865 1-4 EEL = 341232.2338 VDWAALS = 229924.8991 EELEC = -2878954.4200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 85405.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644341.1557 EKtot = 488222.5974 EPtot = -2132563.7531 BOND = 20386.3670 ANGLE = 54212.2664 DIHED = 76161.1968 1-4 NB = 25239.3262 1-4 EEL = 341288.7613 VDWAALS = 230067.5474 EELEC = -2879919.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 85406.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644338.6674 EKtot = 488389.6288 EPtot = -2132728.2962 BOND = 20271.1107 ANGLE = 54482.6063 DIHED = 76311.5551 1-4 NB = 25248.3331 1-4 EEL = 341414.0843 VDWAALS = 231766.4666 EELEC = -2882222.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 85407.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644341.1181 EKtot = 487857.5410 EPtot = -2132198.6592 BOND = 20439.0184 ANGLE = 54466.4518 DIHED = 76260.2290 1-4 NB = 25132.4386 1-4 EEL = 341097.5672 VDWAALS = 229887.7290 EELEC = -2879482.0931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 85408.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644335.6205 EKtot = 487576.2224 EPtot = -2131911.8429 BOND = 20608.2255 ANGLE = 54104.5628 DIHED = 76367.5865 1-4 NB = 25234.6852 1-4 EEL = 341429.2514 VDWAALS = 230126.6541 EELEC = -2879782.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 85409.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644334.2104 EKtot = 487706.5587 EPtot = -2132040.7691 BOND = 20574.8470 ANGLE = 54428.7259 DIHED = 76424.7837 1-4 NB = 25177.8877 1-4 EEL = 341470.1473 VDWAALS = 231317.5821 EELEC = -2881434.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 85410.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644336.1507 EKtot = 488123.3957 EPtot = -2132459.5464 BOND = 20390.1016 ANGLE = 54376.6989 DIHED = 76226.6037 1-4 NB = 25342.4514 1-4 EEL = 341286.5315 VDWAALS = 230105.3425 EELEC = -2880187.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 85411.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644337.3809 EKtot = 487612.5790 EPtot = -2131949.9599 BOND = 20340.1838 ANGLE = 54607.5073 DIHED = 76227.4667 1-4 NB = 25211.8814 1-4 EEL = 341292.1057 VDWAALS = 230967.1944 EELEC = -2880596.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 85412.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644343.8297 EKtot = 487596.5232 EPtot = -2131940.3529 BOND = 20327.3051 ANGLE = 54301.3825 DIHED = 76159.7279 1-4 NB = 25224.2638 1-4 EEL = 341193.1609 VDWAALS = 231118.6465 EELEC = -2880264.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 85413.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644338.8334 EKtot = 488370.8952 EPtot = -2132709.7286 BOND = 20590.5258 ANGLE = 54194.3464 DIHED = 76305.4583 1-4 NB = 24960.1839 1-4 EEL = 341091.8963 VDWAALS = 230671.9807 EELEC = -2880524.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 85414.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644338.0512 EKtot = 488286.6095 EPtot = -2132624.6607 BOND = 20453.0034 ANGLE = 54210.1771 DIHED = 76117.3420 1-4 NB = 25211.7261 1-4 EEL = 341170.6313 VDWAALS = 231217.8643 EELEC = -2881005.4048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 85415.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644333.8047 EKtot = 488239.7620 EPtot = -2132573.5667 BOND = 20541.3126 ANGLE = 54323.9225 DIHED = 76116.9546 1-4 NB = 25328.4769 1-4 EEL = 341123.0938 VDWAALS = 230881.8814 EELEC = -2880889.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 85416.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644332.3017 EKtot = 487468.0684 EPtot = -2131800.3701 BOND = 20469.0540 ANGLE = 54389.0439 DIHED = 76172.8500 1-4 NB = 25301.6770 1-4 EEL = 341639.2414 VDWAALS = 229352.6839 EELEC = -2879124.9203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 85417.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644334.2823 EKtot = 487654.6990 EPtot = -2131988.9812 BOND = 20099.2783 ANGLE = 54632.7354 DIHED = 76128.2646 1-4 NB = 25254.5361 1-4 EEL = 341265.2253 VDWAALS = 230516.9851 EELEC = -2879886.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 85418.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644333.1946 EKtot = 487930.3926 EPtot = -2132263.5872 BOND = 20571.4931 ANGLE = 54348.3762 DIHED = 75958.5602 1-4 NB = 25239.4951 1-4 EEL = 341427.7176 VDWAALS = 231379.1026 EELEC = -2881188.3320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 85419.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644338.8424 EKtot = 487561.4858 EPtot = -2131900.3282 BOND = 20488.6325 ANGLE = 54271.7502 DIHED = 76138.0283 1-4 NB = 25199.6750 1-4 EEL = 340888.8745 VDWAALS = 229635.4942 EELEC = -2878522.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 85420.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644340.8045 EKtot = 487278.5414 EPtot = -2131619.3459 BOND = 20611.3192 ANGLE = 54265.5681 DIHED = 76284.3216 1-4 NB = 25256.9180 1-4 EEL = 341274.2116 VDWAALS = 229545.0592 EELEC = -2878856.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 85421.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644339.7000 EKtot = 488142.5203 EPtot = -2132482.2203 BOND = 20526.0477 ANGLE = 54442.2389 DIHED = 76416.1009 1-4 NB = 25212.3027 1-4 EEL = 341534.9359 VDWAALS = 231152.6982 EELEC = -2881766.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 85422.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644336.9533 EKtot = 488172.9124 EPtot = -2132509.8658 BOND = 20220.0052 ANGLE = 54531.9446 DIHED = 76328.5638 1-4 NB = 25161.9644 1-4 EEL = 341148.2341 VDWAALS = 229456.0432 EELEC = -2879356.6211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 85423.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644333.3087 EKtot = 487453.8451 EPtot = -2131787.1538 BOND = 20548.6442 ANGLE = 54605.4226 DIHED = 76253.5663 1-4 NB = 25185.4934 1-4 EEL = 341494.0741 VDWAALS = 232170.8859 EELEC = -2882045.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 85424.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644333.0836 EKtot = 487949.6398 EPtot = -2132282.7234 BOND = 20522.6544 ANGLE = 54380.2802 DIHED = 76273.3908 1-4 NB = 25384.3313 1-4 EEL = 341342.3292 VDWAALS = 230234.7357 EELEC = -2880420.4449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 85425.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644334.1632 EKtot = 487450.1536 EPtot = -2131784.3168 BOND = 20610.1440 ANGLE = 54521.5291 DIHED = 76149.9104 1-4 NB = 25354.2037 1-4 EEL = 341180.9562 VDWAALS = 230864.5786 EELEC = -2880465.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 85426.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644339.0565 EKtot = 487571.4840 EPtot = -2131910.5405 BOND = 20557.1946 ANGLE = 54509.3695 DIHED = 76284.6628 1-4 NB = 25238.0544 1-4 EEL = 341137.2668 VDWAALS = 229645.5551 EELEC = -2879282.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 85427.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644333.9017 EKtot = 486796.8021 EPtot = -2131130.7038 BOND = 20505.7020 ANGLE = 54611.9343 DIHED = 76289.6302 1-4 NB = 25215.2500 1-4 EEL = 341548.7107 VDWAALS = 230388.4087 EELEC = -2879690.3397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 85428.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644333.0432 EKtot = 487480.0396 EPtot = -2131813.0828 BOND = 20466.6691 ANGLE = 54670.1727 DIHED = 76297.3663 1-4 NB = 25257.5242 1-4 EEL = 341445.2335 VDWAALS = 230276.6763 EELEC = -2880226.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 85429.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644337.4406 EKtot = 487811.4522 EPtot = -2132148.8929 BOND = 20648.8094 ANGLE = 54202.6824 DIHED = 76175.5061 1-4 NB = 25268.4535 1-4 EEL = 341220.4655 VDWAALS = 230490.3273 EELEC = -2880155.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 85430.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644331.8353 EKtot = 487240.0759 EPtot = -2131571.9112 BOND = 20526.7727 ANGLE = 54330.1818 DIHED = 76218.7273 1-4 NB = 25187.4705 1-4 EEL = 341373.7890 VDWAALS = 230275.0537 EELEC = -2879483.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 85431.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644334.5423 EKtot = 487814.4505 EPtot = -2132148.9928 BOND = 20446.9785 ANGLE = 54548.9102 DIHED = 76040.7920 1-4 NB = 25206.6762 1-4 EEL = 341054.8933 VDWAALS = 229306.7017 EELEC = -2878753.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 85432.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644337.5962 EKtot = 487437.6726 EPtot = -2131775.2687 BOND = 20540.7316 ANGLE = 54388.0746 DIHED = 76268.8090 1-4 NB = 25121.6471 1-4 EEL = 340980.2351 VDWAALS = 230099.8485 EELEC = -2879174.6147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 85433.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644340.0526 EKtot = 487726.5886 EPtot = -2132066.6412 BOND = 20413.3858 ANGLE = 54305.2370 DIHED = 76118.1502 1-4 NB = 25343.1054 1-4 EEL = 341417.6538 VDWAALS = 231296.3387 EELEC = -2880960.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 85434.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644330.6358 EKtot = 487664.9369 EPtot = -2131995.5726 BOND = 20692.6731 ANGLE = 54392.1549 DIHED = 76260.6380 1-4 NB = 25262.9310 1-4 EEL = 341178.4260 VDWAALS = 229833.1106 EELEC = -2879615.5063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 85435.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644339.8589 EKtot = 487764.6056 EPtot = -2132104.4645 BOND = 20407.4212 ANGLE = 54349.6651 DIHED = 76295.4391 1-4 NB = 25289.7890 1-4 EEL = 341350.2503 VDWAALS = 230664.1035 EELEC = -2880461.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 85436.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644341.7752 EKtot = 486986.1670 EPtot = -2131327.9422 BOND = 20509.5985 ANGLE = 54193.2194 DIHED = 76210.5880 1-4 NB = 25160.8047 1-4 EEL = 341309.2582 VDWAALS = 230215.7877 EELEC = -2878927.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 85437.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644335.3019 EKtot = 488368.5648 EPtot = -2132703.8666 BOND = 20607.3352 ANGLE = 54440.0011 DIHED = 76089.3602 1-4 NB = 25233.0968 1-4 EEL = 340973.2172 VDWAALS = 231638.7770 EELEC = -2881685.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 85438.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644338.6949 EKtot = 487701.7815 EPtot = -2132040.4764 BOND = 20581.1470 ANGLE = 54554.9950 DIHED = 76283.3086 1-4 NB = 25308.4751 1-4 EEL = 341249.1231 VDWAALS = 230036.5900 EELEC = -2880054.1152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 85439.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644334.9935 EKtot = 488152.4231 EPtot = -2132487.4166 BOND = 20550.8844 ANGLE = 54366.1770 DIHED = 76184.6333 1-4 NB = 25267.4215 1-4 EEL = 341278.5965 VDWAALS = 230693.6810 EELEC = -2880828.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 85440.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644339.1535 EKtot = 488036.0602 EPtot = -2132375.2137 BOND = 20195.3382 ANGLE = 54452.3488 DIHED = 76195.0852 1-4 NB = 25204.2812 1-4 EEL = 341231.5658 VDWAALS = 231580.4266 EELEC = -2881234.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 85441.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644339.2904 EKtot = 488149.8889 EPtot = -2132489.1793 BOND = 20503.8581 ANGLE = 54260.6956 DIHED = 76270.7571 1-4 NB = 25124.8682 1-4 EEL = 341251.1565 VDWAALS = 231062.4145 EELEC = -2880962.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 85442.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644337.6262 EKtot = 487204.0086 EPtot = -2131541.6348 BOND = 20279.5373 ANGLE = 54323.7345 DIHED = 76340.1108 1-4 NB = 25337.5650 1-4 EEL = 341499.0026 VDWAALS = 231675.9399 EELEC = -2880997.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 85443.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644333.7618 EKtot = 487945.3577 EPtot = -2132279.1195 BOND = 20556.7766 ANGLE = 54505.0441 DIHED = 75907.1105 1-4 NB = 25101.8518 1-4 EEL = 341443.1534 VDWAALS = 231086.3046 EELEC = -2880879.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 85444.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644338.2233 EKtot = 488688.6166 EPtot = -2133026.8399 BOND = 20380.8175 ANGLE = 54346.1081 DIHED = 76218.5806 1-4 NB = 25282.8488 1-4 EEL = 341185.1948 VDWAALS = 231121.5548 EELEC = -2881561.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 85445.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644340.8447 EKtot = 488283.6143 EPtot = -2132624.4590 BOND = 20558.5883 ANGLE = 54220.9299 DIHED = 76243.8511 1-4 NB = 25268.2611 1-4 EEL = 341466.6000 VDWAALS = 229884.2272 EELEC = -2880266.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 85446.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644337.5256 EKtot = 487866.9365 EPtot = -2132204.4621 BOND = 20482.2904 ANGLE = 54315.6134 DIHED = 76186.7060 1-4 NB = 25204.6826 1-4 EEL = 341281.8910 VDWAALS = 230864.1412 EELEC = -2880539.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 85447.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644335.2765 EKtot = 487929.6314 EPtot = -2132264.9079 BOND = 20749.5169 ANGLE = 54262.0008 DIHED = 76346.5934 1-4 NB = 25029.6209 1-4 EEL = 340841.2113 VDWAALS = 231681.0860 EELEC = -2881174.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 85448.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644330.6502 EKtot = 487539.5196 EPtot = -2131870.1698 BOND = 20549.3946 ANGLE = 54653.8445 DIHED = 76029.7106 1-4 NB = 25141.6614 1-4 EEL = 341267.9068 VDWAALS = 230886.5942 EELEC = -2880399.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 85449.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644336.6739 EKtot = 488128.5448 EPtot = -2132465.2187 BOND = 20636.6830 ANGLE = 54144.8773 DIHED = 76070.2556 1-4 NB = 25230.8056 1-4 EEL = 341367.3282 VDWAALS = 230628.4262 EELEC = -2880543.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 85450.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644333.5922 EKtot = 487978.4212 EPtot = -2132312.0134 BOND = 20440.4309 ANGLE = 54365.1652 DIHED = 76217.8352 1-4 NB = 25335.6961 1-4 EEL = 341208.0650 VDWAALS = 229121.8047 EELEC = -2879001.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 85451.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644334.3135 EKtot = 487657.2457 EPtot = -2131991.5592 BOND = 20703.7725 ANGLE = 54093.3956 DIHED = 76303.8994 1-4 NB = 25257.7954 1-4 EEL = 341423.2508 VDWAALS = 230592.7723 EELEC = -2880366.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 85452.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644338.3317 EKtot = 488141.2358 EPtot = -2132479.5675 BOND = 20296.6258 ANGLE = 54403.8134 DIHED = 76217.2434 1-4 NB = 25227.2425 1-4 EEL = 340947.0069 VDWAALS = 231377.0430 EELEC = -2880948.5425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 85453.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644336.6641 EKtot = 487862.9640 EPtot = -2132199.6281 BOND = 20438.5772 ANGLE = 54226.1476 DIHED = 76282.5420 1-4 NB = 25165.6025 1-4 EEL = 341197.3839 VDWAALS = 230539.1028 EELEC = -2880048.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 85454.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644339.6463 EKtot = 487652.5442 EPtot = -2131992.1905 BOND = 20654.3510 ANGLE = 54624.4042 DIHED = 76127.0321 1-4 NB = 25245.6585 1-4 EEL = 341166.6590 VDWAALS = 230399.1953 EELEC = -2880209.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 85455.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644333.7841 EKtot = 487874.1534 EPtot = -2132207.9374 BOND = 20589.4461 ANGLE = 54492.0454 DIHED = 76129.0876 1-4 NB = 25258.8378 1-4 EEL = 341069.4504 VDWAALS = 231310.2516 EELEC = -2881057.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 85456.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644334.1923 EKtot = 488229.8755 EPtot = -2132564.0677 BOND = 20657.4616 ANGLE = 54236.6157 DIHED = 76348.5870 1-4 NB = 25144.8046 1-4 EEL = 340993.3816 VDWAALS = 230032.2766 EELEC = -2879977.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 85457.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644329.0895 EKtot = 486650.6220 EPtot = -2130979.7115 BOND = 20576.5219 ANGLE = 54412.0197 DIHED = 76296.4545 1-4 NB = 25248.8341 1-4 EEL = 340948.3715 VDWAALS = 230110.9928 EELEC = -2878572.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 85458.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644335.3258 EKtot = 487727.9686 EPtot = -2132063.2944 BOND = 20317.8618 ANGLE = 54431.9109 DIHED = 76188.5188 1-4 NB = 25214.0251 1-4 EEL = 341381.5908 VDWAALS = 230680.2752 EELEC = -2880277.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 85459.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644337.9998 EKtot = 487806.2263 EPtot = -2132144.2261 BOND = 20692.5892 ANGLE = 54404.4309 DIHED = 76225.0581 1-4 NB = 25255.9999 1-4 EEL = 341154.3585 VDWAALS = 230422.9249 EELEC = -2880299.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 85460.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644334.5287 EKtot = 486963.1117 EPtot = -2131297.6405 BOND = 20481.0183 ANGLE = 54573.3966 DIHED = 76276.6453 1-4 NB = 25256.2859 1-4 EEL = 341095.8636 VDWAALS = 230549.7151 EELEC = -2879530.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 85461.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644338.7928 EKtot = 487534.3425 EPtot = -2131873.1353 BOND = 20537.9658 ANGLE = 54500.2842 DIHED = 76305.4344 1-4 NB = 25302.8510 1-4 EEL = 341187.7395 VDWAALS = 230960.3254 EELEC = -2880667.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 85462.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644334.9792 EKtot = 486898.7382 EPtot = -2131233.7175 BOND = 20578.2601 ANGLE = 54820.6936 DIHED = 76306.4080 1-4 NB = 25200.7355 1-4 EEL = 340753.9173 VDWAALS = 230710.7136 EELEC = -2879604.4456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 85463.000 TEMP(K) = 319.84 PRESS = 0.0 Etot = -1644341.2123 EKtot = 489264.9850 EPtot = -2133606.1974 BOND = 20394.7970 ANGLE = 54303.5726 DIHED = 76234.7455 1-4 NB = 25284.2064 1-4 EEL = 341185.4996 VDWAALS = 230982.6158 EELEC = -2881991.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 85464.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644334.2343 EKtot = 488063.5501 EPtot = -2132397.7844 BOND = 20519.7396 ANGLE = 54280.2089 DIHED = 76182.1029 1-4 NB = 25270.3773 1-4 EEL = 341134.0611 VDWAALS = 231575.7406 EELEC = -2881360.0148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 85465.000 TEMP(K) = 319.63 PRESS = 0.0 Etot = -1644337.3843 EKtot = 488943.8896 EPtot = -2133281.2740 BOND = 20542.1903 ANGLE = 54272.4291 DIHED = 76087.8101 1-4 NB = 25160.8162 1-4 EEL = 341358.2989 VDWAALS = 230403.4302 EELEC = -2881106.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 85466.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644334.4543 EKtot = 487689.3612 EPtot = -2132023.8155 BOND = 20662.3553 ANGLE = 54292.6099 DIHED = 76163.8359 1-4 NB = 25212.3247 1-4 EEL = 341293.1508 VDWAALS = 230979.3904 EELEC = -2880627.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 85467.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644331.3595 EKtot = 488377.5491 EPtot = -2132708.9086 BOND = 20431.9932 ANGLE = 54689.0180 DIHED = 76017.7501 1-4 NB = 25345.4289 1-4 EEL = 341467.7778 VDWAALS = 231516.1513 EELEC = -2882177.0279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 85468.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644335.1243 EKtot = 487822.9482 EPtot = -2132158.0725 BOND = 20773.9816 ANGLE = 54114.0133 DIHED = 76070.0952 1-4 NB = 25132.0111 1-4 EEL = 341062.4972 VDWAALS = 230680.3308 EELEC = -2879991.0017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 85469.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644342.7887 EKtot = 488008.5343 EPtot = -2132351.3229 BOND = 20444.4750 ANGLE = 54422.0415 DIHED = 76241.1720 1-4 NB = 25258.2147 1-4 EEL = 341232.8721 VDWAALS = 231110.5246 EELEC = -2881060.6228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 85470.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644336.5831 EKtot = 487507.5897 EPtot = -2131844.1729 BOND = 20409.5788 ANGLE = 54381.6585 DIHED = 76247.7343 1-4 NB = 25305.2511 1-4 EEL = 341074.6553 VDWAALS = 230713.7240 EELEC = -2879976.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 85471.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644338.9043 EKtot = 487840.0075 EPtot = -2132178.9118 BOND = 20576.4950 ANGLE = 54505.0334 DIHED = 76229.9432 1-4 NB = 25216.2347 1-4 EEL = 341015.5482 VDWAALS = 229893.8242 EELEC = -2879615.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 85472.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644339.5290 EKtot = 487921.5311 EPtot = -2132261.0601 BOND = 20420.2982 ANGLE = 54289.5218 DIHED = 76259.3943 1-4 NB = 25255.3148 1-4 EEL = 341326.4433 VDWAALS = 231633.6953 EELEC = -2881445.7278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 85473.000 TEMP(K) = 318.12 PRESS = 0.0 Etot = -1644331.2811 EKtot = 486634.6366 EPtot = -2130965.9177 BOND = 20526.4535 ANGLE = 54363.2979 DIHED = 75976.7993 1-4 NB = 25376.4059 1-4 EEL = 341258.5279 VDWAALS = 230407.0591 EELEC = -2878874.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 85474.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644334.3016 EKtot = 487733.9609 EPtot = -2132068.2625 BOND = 20534.8424 ANGLE = 54559.8049 DIHED = 76167.1488 1-4 NB = 25240.0831 1-4 EEL = 341127.4852 VDWAALS = 232065.5109 EELEC = -2881763.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 85475.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644336.8261 EKtot = 487428.5658 EPtot = -2131765.3919 BOND = 20397.4094 ANGLE = 54077.2876 DIHED = 76083.1917 1-4 NB = 25325.6608 1-4 EEL = 341446.5281 VDWAALS = 229943.6485 EELEC = -2879039.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 85476.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644336.8516 EKtot = 487901.8708 EPtot = -2132238.7225 BOND = 20449.6836 ANGLE = 54439.8037 DIHED = 76230.6434 1-4 NB = 25222.9105 1-4 EEL = 341175.9785 VDWAALS = 230980.4954 EELEC = -2880738.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 85477.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644341.4062 EKtot = 488068.7134 EPtot = -2132410.1195 BOND = 20446.0570 ANGLE = 54592.9427 DIHED = 76266.2432 1-4 NB = 25275.4052 1-4 EEL = 341307.7096 VDWAALS = 229998.1178 EELEC = -2880296.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 85478.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644338.0676 EKtot = 487139.5941 EPtot = -2131477.6617 BOND = 20708.2680 ANGLE = 54258.0571 DIHED = 76220.3444 1-4 NB = 25253.7465 1-4 EEL = 341490.9430 VDWAALS = 230648.2342 EELEC = -2880057.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 85479.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644339.5816 EKtot = 488275.6564 EPtot = -2132615.2380 BOND = 20322.4700 ANGLE = 54464.6965 DIHED = 76188.0530 1-4 NB = 25244.1705 1-4 EEL = 341411.5955 VDWAALS = 231190.4088 EELEC = -2881436.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 85480.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644333.2105 EKtot = 487572.6672 EPtot = -2131905.8777 BOND = 20750.9004 ANGLE = 54623.1457 DIHED = 76089.2471 1-4 NB = 25185.7058 1-4 EEL = 340958.6689 VDWAALS = 231646.6453 EELEC = -2881160.1911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 85481.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644334.4850 EKtot = 488225.3332 EPtot = -2132559.8182 BOND = 20583.4230 ANGLE = 54298.3926 DIHED = 76150.9748 1-4 NB = 25208.8319 1-4 EEL = 341171.7090 VDWAALS = 230414.0030 EELEC = -2880387.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 85482.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644338.0862 EKtot = 488613.8988 EPtot = -2132951.9849 BOND = 20539.4184 ANGLE = 54471.7632 DIHED = 76149.5255 1-4 NB = 25191.5337 1-4 EEL = 341433.7312 VDWAALS = 229491.5599 EELEC = -2880229.5168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 85483.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644337.3723 EKtot = 487835.8113 EPtot = -2132173.1836 BOND = 20494.4119 ANGLE = 54216.2402 DIHED = 76262.4179 1-4 NB = 25358.1974 1-4 EEL = 341163.5092 VDWAALS = 229143.0798 EELEC = -2878811.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 85484.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644335.7126 EKtot = 487453.0954 EPtot = -2131788.8080 BOND = 20487.5010 ANGLE = 54532.8807 DIHED = 76358.8106 1-4 NB = 25206.4351 1-4 EEL = 340783.2924 VDWAALS = 230006.0895 EELEC = -2879163.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 85485.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644335.9595 EKtot = 487784.4276 EPtot = -2132120.3871 BOND = 20428.2465 ANGLE = 54630.8681 DIHED = 76234.0434 1-4 NB = 25261.1139 1-4 EEL = 340966.9909 VDWAALS = 229344.4164 EELEC = -2878986.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 85486.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644337.8227 EKtot = 487716.9774 EPtot = -2132054.8001 BOND = 20482.5449 ANGLE = 54645.9395 DIHED = 76143.2956 1-4 NB = 25164.9652 1-4 EEL = 341166.1813 VDWAALS = 230236.1472 EELEC = -2879893.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 85487.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644333.5893 EKtot = 487839.0456 EPtot = -2132172.6349 BOND = 20654.8845 ANGLE = 54073.5151 DIHED = 76181.0057 1-4 NB = 25336.8922 1-4 EEL = 341348.7800 VDWAALS = 230784.5296 EELEC = -2880552.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 85488.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644337.3323 EKtot = 487941.6456 EPtot = -2132278.9779 BOND = 20481.0088 ANGLE = 54350.4515 DIHED = 76290.4211 1-4 NB = 25257.9419 1-4 EEL = 341290.5294 VDWAALS = 230447.7100 EELEC = -2880397.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 85489.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644339.8798 EKtot = 488162.1050 EPtot = -2132501.9848 BOND = 20608.7988 ANGLE = 54543.1145 DIHED = 76232.9409 1-4 NB = 25245.8810 1-4 EEL = 341088.6367 VDWAALS = 230662.1968 EELEC = -2880883.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 85490.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644330.0399 EKtot = 487888.0804 EPtot = -2132218.1203 BOND = 20378.8984 ANGLE = 54265.4477 DIHED = 76408.8646 1-4 NB = 25236.1949 1-4 EEL = 341254.3264 VDWAALS = 230002.1790 EELEC = -2879764.0313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 85491.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644336.9285 EKtot = 487513.5407 EPtot = -2131850.4692 BOND = 20347.2865 ANGLE = 54646.4499 DIHED = 76214.8134 1-4 NB = 25210.6612 1-4 EEL = 341258.0366 VDWAALS = 229865.1294 EELEC = -2879392.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 85492.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644333.1732 EKtot = 488014.2294 EPtot = -2132347.4025 BOND = 20391.8186 ANGLE = 54545.5175 DIHED = 76307.2490 1-4 NB = 25262.3066 1-4 EEL = 341450.9491 VDWAALS = 229452.2249 EELEC = -2879757.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 85493.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644332.7045 EKtot = 487316.4869 EPtot = -2131649.1915 BOND = 20431.9397 ANGLE = 54824.6498 DIHED = 76401.5667 1-4 NB = 25233.5063 1-4 EEL = 341298.0544 VDWAALS = 230064.1435 EELEC = -2879903.0517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 85494.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644341.3486 EKtot = 487808.9239 EPtot = -2132150.2725 BOND = 20479.7341 ANGLE = 54430.7956 DIHED = 76288.8184 1-4 NB = 25326.6541 1-4 EEL = 341077.4580 VDWAALS = 230523.8324 EELEC = -2880277.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 85495.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644338.6712 EKtot = 487941.5914 EPtot = -2132280.2626 BOND = 20458.9097 ANGLE = 54551.7426 DIHED = 76270.6032 1-4 NB = 25258.8464 1-4 EEL = 341384.2010 VDWAALS = 230301.0929 EELEC = -2880505.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 85496.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644340.8950 EKtot = 487895.7391 EPtot = -2132236.6340 BOND = 20557.4781 ANGLE = 54340.6928 DIHED = 76278.0680 1-4 NB = 25349.0296 1-4 EEL = 341246.6953 VDWAALS = 230722.5459 EELEC = -2880731.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 85497.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644336.9480 EKtot = 487783.5864 EPtot = -2132120.5344 BOND = 20520.5353 ANGLE = 54400.8076 DIHED = 76188.6645 1-4 NB = 25124.9385 1-4 EEL = 340936.7580 VDWAALS = 229938.4720 EELEC = -2879230.7102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 85498.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644335.7542 EKtot = 487780.0343 EPtot = -2132115.7885 BOND = 20435.1558 ANGLE = 54249.4567 DIHED = 76050.0837 1-4 NB = 25258.1871 1-4 EEL = 341556.5723 VDWAALS = 230755.7753 EELEC = -2880421.0194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 85499.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644336.7712 EKtot = 487182.1394 EPtot = -2131518.9106 BOND = 20579.7649 ANGLE = 54403.7118 DIHED = 76208.4012 1-4 NB = 25326.0869 1-4 EEL = 341244.7159 VDWAALS = 230866.3783 EELEC = -2880147.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 85500.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644337.7748 EKtot = 487054.3746 EPtot = -2131392.1495 BOND = 20404.1709 ANGLE = 54191.9192 DIHED = 76236.1132 1-4 NB = 25203.4912 1-4 EEL = 341351.2534 VDWAALS = 229642.7920 EELEC = -2878421.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 85501.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644337.4475 EKtot = 487353.5032 EPtot = -2131690.9507 BOND = 20462.9021 ANGLE = 54317.2852 DIHED = 76291.8922 1-4 NB = 25259.4039 1-4 EEL = 341077.1298 VDWAALS = 230041.6064 EELEC = -2879141.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 85502.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644338.1975 EKtot = 487698.5615 EPtot = -2132036.7590 BOND = 20474.1999 ANGLE = 54273.4691 DIHED = 76246.6859 1-4 NB = 25137.8705 1-4 EEL = 341115.4889 VDWAALS = 231108.9005 EELEC = -2880393.3738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 85503.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644337.1375 EKtot = 488795.3005 EPtot = -2133132.4380 BOND = 20509.9663 ANGLE = 53890.0858 DIHED = 76082.4443 1-4 NB = 25222.6159 1-4 EEL = 341440.6306 VDWAALS = 230589.7302 EELEC = -2880867.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 85504.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644334.6486 EKtot = 487224.4101 EPtot = -2131559.0587 BOND = 20427.4268 ANGLE = 54230.6907 DIHED = 76051.4204 1-4 NB = 25252.3640 1-4 EEL = 341283.6873 VDWAALS = 231513.3471 EELEC = -2880317.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 85505.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644335.4188 EKtot = 487281.9352 EPtot = -2131617.3540 BOND = 20425.1206 ANGLE = 54208.2839 DIHED = 76319.3902 1-4 NB = 25278.3609 1-4 EEL = 341212.0011 VDWAALS = 230084.2715 EELEC = -2879144.7823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 85506.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644333.9080 EKtot = 487637.1165 EPtot = -2131971.0245 BOND = 20445.9639 ANGLE = 54303.0627 DIHED = 76305.6313 1-4 NB = 25172.6660 1-4 EEL = 341066.5577 VDWAALS = 231429.4284 EELEC = -2880694.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 85507.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644335.1473 EKtot = 487503.2771 EPtot = -2131838.4243 BOND = 20489.7413 ANGLE = 54137.8877 DIHED = 76179.3297 1-4 NB = 25353.3030 1-4 EEL = 341287.7936 VDWAALS = 229924.6710 EELEC = -2879211.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 85508.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644331.8115 EKtot = 486798.6749 EPtot = -2131130.4864 BOND = 20581.8973 ANGLE = 54195.1459 DIHED = 76289.3309 1-4 NB = 25307.0721 1-4 EEL = 341422.3833 VDWAALS = 229980.5226 EELEC = -2878906.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 85509.000 TEMP(K) = 319.63 PRESS = 0.0 Etot = -1644337.5191 EKtot = 488949.3068 EPtot = -2133286.8259 BOND = 20601.7578 ANGLE = 54250.2171 DIHED = 76067.7243 1-4 NB = 25365.7996 1-4 EEL = 341703.4477 VDWAALS = 230274.4477 EELEC = -2881550.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 85510.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644336.0341 EKtot = 488183.7139 EPtot = -2132519.7480 BOND = 20607.2912 ANGLE = 54576.9846 DIHED = 76171.4979 1-4 NB = 25131.7799 1-4 EEL = 341216.8575 VDWAALS = 229957.5581 EELEC = -2880181.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 85511.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644337.0078 EKtot = 487985.8546 EPtot = -2132322.8624 BOND = 20112.4924 ANGLE = 54218.8748 DIHED = 76267.2055 1-4 NB = 25293.9602 1-4 EEL = 341601.9680 VDWAALS = 231209.0097 EELEC = -2881026.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 85512.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644337.2535 EKtot = 487420.9967 EPtot = -2131758.2502 BOND = 20628.8268 ANGLE = 53952.5370 DIHED = 76316.8439 1-4 NB = 25346.1546 1-4 EEL = 341137.3989 VDWAALS = 230317.6698 EELEC = -2879457.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 85513.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644334.9505 EKtot = 487993.9431 EPtot = -2132328.8936 BOND = 20417.4680 ANGLE = 54314.0474 DIHED = 76010.3733 1-4 NB = 25244.8240 1-4 EEL = 341269.1397 VDWAALS = 230567.4874 EELEC = -2880152.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 85514.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644334.1050 EKtot = 488495.7872 EPtot = -2132829.8922 BOND = 20243.9298 ANGLE = 53948.6236 DIHED = 76217.7885 1-4 NB = 25299.0021 1-4 EEL = 341334.1817 VDWAALS = 230373.4228 EELEC = -2880246.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 85515.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644334.1053 EKtot = 487707.7003 EPtot = -2132041.8056 BOND = 20176.7288 ANGLE = 54252.9159 DIHED = 76169.7108 1-4 NB = 25272.6924 1-4 EEL = 341222.7151 VDWAALS = 230138.8119 EELEC = -2879275.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 85516.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644333.4119 EKtot = 487749.1969 EPtot = -2132082.6087 BOND = 20417.1066 ANGLE = 54286.1477 DIHED = 76219.9335 1-4 NB = 25286.1182 1-4 EEL = 341376.0889 VDWAALS = 230006.3032 EELEC = -2879674.3067 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) = 85517.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644334.5641 EKtot = 487302.7627 EPtot = -2131637.3269 BOND = 20438.7425 ANGLE = 54272.6814 DIHED = 76449.4949 1-4 NB = 25362.6414 1-4 EEL = 341296.4822 VDWAALS = 231712.7356 EELEC = -2881170.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 85518.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644327.6859 EKtot = 488224.2620 EPtot = -2132551.9479 BOND = 20528.0900 ANGLE = 54471.1897 DIHED = 76287.2578 1-4 NB = 25343.0667 1-4 EEL = 341078.3747 VDWAALS = 231231.4380 EELEC = -2881491.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 85519.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644330.4840 EKtot = 487185.1363 EPtot = -2131515.6203 BOND = 20327.2750 ANGLE = 54588.0595 DIHED = 76256.9755 1-4 NB = 25264.5847 1-4 EEL = 341134.5544 VDWAALS = 231000.9796 EELEC = -2880088.0488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 85520.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644340.2977 EKtot = 487679.4870 EPtot = -2132019.7847 BOND = 20151.4746 ANGLE = 53985.0196 DIHED = 76379.6134 1-4 NB = 25295.0152 1-4 EEL = 341489.8703 VDWAALS = 231313.3138 EELEC = -2880634.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 85521.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644333.3518 EKtot = 487322.2529 EPtot = -2131655.6046 BOND = 20579.8885 ANGLE = 54195.2835 DIHED = 76248.4948 1-4 NB = 25221.1402 1-4 EEL = 341208.0475 VDWAALS = 230977.2922 EELEC = -2880085.7513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 85522.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644335.6067 EKtot = 487857.6990 EPtot = -2132193.3057 BOND = 20281.1430 ANGLE = 54247.6695 DIHED = 76297.0749 1-4 NB = 25383.5197 1-4 EEL = 341031.8502 VDWAALS = 230040.0609 EELEC = -2879474.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 85523.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644340.1245 EKtot = 487434.8759 EPtot = -2131775.0004 BOND = 20238.5542 ANGLE = 54096.6400 DIHED = 76187.4865 1-4 NB = 25430.2909 1-4 EEL = 341283.5320 VDWAALS = 230832.0974 EELEC = -2879843.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 85524.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644334.2358 EKtot = 487911.4192 EPtot = -2132245.6550 BOND = 20427.3149 ANGLE = 54424.2526 DIHED = 76189.4046 1-4 NB = 25322.8307 1-4 EEL = 341322.5643 VDWAALS = 228979.0110 EELEC = -2878911.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 85525.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644331.6085 EKtot = 488040.1502 EPtot = -2132371.7587 BOND = 20606.7526 ANGLE = 54338.3193 DIHED = 76196.2737 1-4 NB = 25149.9307 1-4 EEL = 341173.1489 VDWAALS = 231017.7019 EELEC = -2880853.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 85526.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644333.9252 EKtot = 487513.4597 EPtot = -2131847.3849 BOND = 20398.0936 ANGLE = 54420.3549 DIHED = 76140.2179 1-4 NB = 25184.6155 1-4 EEL = 341126.3132 VDWAALS = 229591.7908 EELEC = -2878708.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 85527.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644335.2603 EKtot = 488376.0998 EPtot = -2132711.3601 BOND = 20431.6693 ANGLE = 54333.0236 DIHED = 76321.5948 1-4 NB = 25219.1100 1-4 EEL = 340911.3956 VDWAALS = 231001.2610 EELEC = -2880929.4143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 85528.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644333.4055 EKtot = 488069.2140 EPtot = -2132402.6195 BOND = 20638.0166 ANGLE = 54231.6069 DIHED = 76099.7983 1-4 NB = 25247.4142 1-4 EEL = 341173.3257 VDWAALS = 231824.8578 EELEC = -2881617.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 85529.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644337.6813 EKtot = 487802.6992 EPtot = -2132140.3805 BOND = 20524.7464 ANGLE = 54029.2446 DIHED = 76180.3212 1-4 NB = 25269.7725 1-4 EEL = 341345.9275 VDWAALS = 231270.6592 EELEC = -2880761.0517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 85530.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644334.2985 EKtot = 487194.2170 EPtot = -2131528.5155 BOND = 20487.3571 ANGLE = 54420.9648 DIHED = 76357.3373 1-4 NB = 25348.6034 1-4 EEL = 341105.7723 VDWAALS = 231553.1614 EELEC = -2880801.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 85531.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644333.7652 EKtot = 487994.6230 EPtot = -2132328.3882 BOND = 20429.1442 ANGLE = 54267.8764 DIHED = 76122.8707 1-4 NB = 25265.7686 1-4 EEL = 341289.2388 VDWAALS = 230567.8999 EELEC = -2880271.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 85532.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644331.9536 EKtot = 488185.0274 EPtot = -2132516.9810 BOND = 20288.6998 ANGLE = 54575.3853 DIHED = 76142.9917 1-4 NB = 25275.1583 1-4 EEL = 341096.9026 VDWAALS = 231207.8293 EELEC = -2881103.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 85533.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644331.9354 EKtot = 486965.5309 EPtot = -2131297.4663 BOND = 20171.3248 ANGLE = 54577.6750 DIHED = 76273.8993 1-4 NB = 25287.2952 1-4 EEL = 341337.9671 VDWAALS = 230102.4262 EELEC = -2879048.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 85534.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644335.1513 EKtot = 487466.3269 EPtot = -2131801.4782 BOND = 20347.2602 ANGLE = 54287.3738 DIHED = 76242.0478 1-4 NB = 25340.8020 1-4 EEL = 341232.1755 VDWAALS = 231458.5023 EELEC = -2880709.6399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 85535.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644331.6598 EKtot = 487376.2790 EPtot = -2131707.9388 BOND = 20380.6257 ANGLE = 54492.4337 DIHED = 76217.3159 1-4 NB = 25260.9659 1-4 EEL = 341356.1852 VDWAALS = 231048.1049 EELEC = -2880463.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 85536.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644335.2264 EKtot = 487852.2622 EPtot = -2132187.4885 BOND = 20321.4063 ANGLE = 54042.7325 DIHED = 76315.0627 1-4 NB = 25266.9221 1-4 EEL = 341397.2808 VDWAALS = 232350.4823 EELEC = -2881881.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 85537.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644338.1395 EKtot = 487687.3557 EPtot = -2132025.4952 BOND = 20369.1823 ANGLE = 54248.5195 DIHED = 76209.8625 1-4 NB = 25194.8349 1-4 EEL = 341112.1054 VDWAALS = 230799.5396 EELEC = -2879959.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 85538.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644331.6777 EKtot = 487927.2327 EPtot = -2132258.9104 BOND = 20642.5310 ANGLE = 54260.3426 DIHED = 76097.4089 1-4 NB = 25222.5208 1-4 EEL = 341128.8075 VDWAALS = 230877.2603 EELEC = -2880487.7816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 85539.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644331.7463 EKtot = 487606.3294 EPtot = -2131938.0758 BOND = 20233.8899 ANGLE = 54340.2419 DIHED = 76274.4231 1-4 NB = 25290.9264 1-4 EEL = 341100.5991 VDWAALS = 230789.5985 EELEC = -2879967.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 85540.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644327.8510 EKtot = 487045.5216 EPtot = -2131373.3726 BOND = 20444.3495 ANGLE = 54520.9244 DIHED = 76151.5192 1-4 NB = 25221.2702 1-4 EEL = 341057.4746 VDWAALS = 231168.0403 EELEC = -2879936.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 85541.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644327.5631 EKtot = 488196.1250 EPtot = -2132523.6880 BOND = 20468.7182 ANGLE = 54383.9598 DIHED = 76228.7624 1-4 NB = 25112.4571 1-4 EEL = 341117.3307 VDWAALS = 230470.1721 EELEC = -2880305.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 85542.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644333.6607 EKtot = 487882.4999 EPtot = -2132216.1606 BOND = 20243.8665 ANGLE = 54107.5769 DIHED = 76121.3737 1-4 NB = 25310.1525 1-4 EEL = 341426.2449 VDWAALS = 229545.2794 EELEC = -2878970.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 85543.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644329.6565 EKtot = 488045.5195 EPtot = -2132375.1760 BOND = 20371.7643 ANGLE = 54242.5417 DIHED = 76203.5544 1-4 NB = 25336.9867 1-4 EEL = 341288.3270 VDWAALS = 231034.5061 EELEC = -2880852.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 85544.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644331.3609 EKtot = 487873.1559 EPtot = -2132204.5168 BOND = 20493.4398 ANGLE = 54312.9860 DIHED = 76326.4848 1-4 NB = 25245.9577 1-4 EEL = 340955.5508 VDWAALS = 231290.6051 EELEC = -2880829.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 85545.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644333.2763 EKtot = 488125.4464 EPtot = -2132458.7227 BOND = 20534.5718 ANGLE = 54247.1710 DIHED = 76468.0078 1-4 NB = 25343.1287 1-4 EEL = 341305.5416 VDWAALS = 231931.0255 EELEC = -2882288.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 85546.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644335.4530 EKtot = 487684.9606 EPtot = -2132020.4136 BOND = 20514.7548 ANGLE = 54348.2818 DIHED = 76268.6644 1-4 NB = 25353.3132 1-4 EEL = 341376.3495 VDWAALS = 230696.1128 EELEC = -2880577.8901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 85547.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644336.9018 EKtot = 487946.9426 EPtot = -2132283.8444 BOND = 20460.8589 ANGLE = 54280.4667 DIHED = 76127.4323 1-4 NB = 25422.4293 1-4 EEL = 341340.4963 VDWAALS = 230435.5170 EELEC = -2880351.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 85548.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644338.8158 EKtot = 487635.9354 EPtot = -2131974.7512 BOND = 20699.4879 ANGLE = 54028.2166 DIHED = 76360.2844 1-4 NB = 25215.6767 1-4 EEL = 341184.3607 VDWAALS = 231269.3526 EELEC = -2880732.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 85549.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644336.2136 EKtot = 488002.4658 EPtot = -2132338.6794 BOND = 20565.7204 ANGLE = 54356.9486 DIHED = 76182.0145 1-4 NB = 25299.5833 1-4 EEL = 341279.7516 VDWAALS = 229480.5747 EELEC = -2879503.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 85550.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644328.4466 EKtot = 487351.6585 EPtot = -2131680.1051 BOND = 20537.1937 ANGLE = 54185.5114 DIHED = 76298.9107 1-4 NB = 25167.7927 1-4 EEL = 341120.8476 VDWAALS = 229491.8967 EELEC = -2878482.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 85551.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644333.0398 EKtot = 488025.6567 EPtot = -2132358.6965 BOND = 20449.8923 ANGLE = 54202.8565 DIHED = 76253.2953 1-4 NB = 25391.3315 1-4 EEL = 341294.4285 VDWAALS = 230868.3543 EELEC = -2880818.8550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 85552.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644337.0874 EKtot = 488091.3343 EPtot = -2132428.4217 BOND = 20272.4970 ANGLE = 54195.2794 DIHED = 76074.1186 1-4 NB = 25252.5933 1-4 EEL = 341310.5530 VDWAALS = 230907.9101 EELEC = -2880441.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 85553.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644332.2741 EKtot = 487743.7136 EPtot = -2132075.9877 BOND = 20383.9796 ANGLE = 54224.9493 DIHED = 76113.3358 1-4 NB = 25382.1782 1-4 EEL = 341386.0678 VDWAALS = 231731.5878 EELEC = -2881298.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 85554.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644329.5777 EKtot = 488502.4849 EPtot = -2132832.0626 BOND = 20561.0252 ANGLE = 53900.7640 DIHED = 76202.8522 1-4 NB = 25297.5565 1-4 EEL = 341196.1820 VDWAALS = 230998.3716 EELEC = -2880988.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 85555.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644334.5318 EKtot = 487556.1121 EPtot = -2131890.6439 BOND = 20358.3193 ANGLE = 54149.5917 DIHED = 76276.7058 1-4 NB = 25229.3244 1-4 EEL = 341046.6312 VDWAALS = 228998.3266 EELEC = -2877949.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 85556.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644338.7770 EKtot = 488648.5387 EPtot = -2132987.3158 BOND = 20481.0454 ANGLE = 54107.8863 DIHED = 76150.9212 1-4 NB = 25274.8327 1-4 EEL = 341398.4042 VDWAALS = 230204.8206 EELEC = -2880605.2262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 85557.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644341.6544 EKtot = 488215.5017 EPtot = -2132557.1562 BOND = 20298.9839 ANGLE = 54337.5196 DIHED = 76172.5041 1-4 NB = 25276.5104 1-4 EEL = 340924.1303 VDWAALS = 229435.7289 EELEC = -2879002.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 85558.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644335.0902 EKtot = 487144.0033 EPtot = -2131479.0935 BOND = 20327.8981 ANGLE = 54357.6525 DIHED = 76142.1306 1-4 NB = 25258.1102 1-4 EEL = 341201.6651 VDWAALS = 230458.1879 EELEC = -2879224.7380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 85559.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644333.1752 EKtot = 487922.2295 EPtot = -2132255.4047 BOND = 20347.9675 ANGLE = 54406.1037 DIHED = 76222.1120 1-4 NB = 25273.2973 1-4 EEL = 341247.2235 VDWAALS = 231183.3212 EELEC = -2880935.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 85560.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644335.1020 EKtot = 487958.1098 EPtot = -2132293.2118 BOND = 20417.5058 ANGLE = 54155.7893 DIHED = 76270.6197 1-4 NB = 25290.8425 1-4 EEL = 341064.0145 VDWAALS = 229446.9805 EELEC = -2878938.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 85561.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644334.2272 EKtot = 487891.8721 EPtot = -2132226.0992 BOND = 20394.5792 ANGLE = 53959.1875 DIHED = 76347.3887 1-4 NB = 25242.7190 1-4 EEL = 341244.0984 VDWAALS = 230114.3984 EELEC = -2879528.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 85562.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644327.1376 EKtot = 488008.0979 EPtot = -2132335.2355 BOND = 20230.8631 ANGLE = 54068.2969 DIHED = 76174.4717 1-4 NB = 25242.0846 1-4 EEL = 341201.3676 VDWAALS = 230292.2749 EELEC = -2879544.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 85563.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644334.8436 EKtot = 487848.6017 EPtot = -2132183.4453 BOND = 20412.6572 ANGLE = 54048.8313 DIHED = 76339.7607 1-4 NB = 25204.6743 1-4 EEL = 340849.9886 VDWAALS = 230159.9980 EELEC = -2879199.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 85564.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644334.1618 EKtot = 487633.9171 EPtot = -2131968.0789 BOND = 20451.5120 ANGLE = 54100.6498 DIHED = 76095.9699 1-4 NB = 25138.4838 1-4 EEL = 341093.0253 VDWAALS = 230777.0566 EELEC = -2879624.7763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 85565.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644335.6549 EKtot = 487960.3882 EPtot = -2132296.0431 BOND = 20481.0077 ANGLE = 54049.5475 DIHED = 76240.7825 1-4 NB = 25125.5644 1-4 EEL = 341093.9109 VDWAALS = 230279.0872 EELEC = -2879565.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 85566.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644332.9926 EKtot = 487041.9874 EPtot = -2131374.9800 BOND = 20558.5266 ANGLE = 54129.3984 DIHED = 76289.3677 1-4 NB = 25189.8967 1-4 EEL = 340805.7733 VDWAALS = 230554.4283 EELEC = -2878902.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 85567.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644334.0709 EKtot = 487272.4999 EPtot = -2131606.5708 BOND = 20639.9622 ANGLE = 53939.6529 DIHED = 76286.8364 1-4 NB = 25315.7570 1-4 EEL = 341303.6892 VDWAALS = 231149.6806 EELEC = -2880242.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 85568.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644336.2121 EKtot = 487670.9594 EPtot = -2132007.1715 BOND = 20457.0663 ANGLE = 53935.8813 DIHED = 76263.6596 1-4 NB = 25387.4961 1-4 EEL = 341411.7232 VDWAALS = 230942.1202 EELEC = -2880405.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 85569.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644331.1502 EKtot = 487071.7297 EPtot = -2131402.8799 BOND = 20428.3930 ANGLE = 54211.2663 DIHED = 76173.0286 1-4 NB = 25272.2674 1-4 EEL = 341498.7737 VDWAALS = 230429.3358 EELEC = -2879415.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 85570.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644329.7229 EKtot = 487643.0353 EPtot = -2131972.7583 BOND = 20429.4880 ANGLE = 54117.2250 DIHED = 76368.2641 1-4 NB = 25307.6778 1-4 EEL = 341493.1835 VDWAALS = 230817.7100 EELEC = -2880506.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 85571.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644331.1302 EKtot = 487762.6509 EPtot = -2132093.7811 BOND = 20514.5447 ANGLE = 54225.1869 DIHED = 76167.4234 1-4 NB = 25245.1302 1-4 EEL = 341236.9526 VDWAALS = 230452.6596 EELEC = -2879935.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 85572.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644327.7195 EKtot = 487507.9613 EPtot = -2131835.6808 BOND = 20250.4329 ANGLE = 54286.5006 DIHED = 76228.6449 1-4 NB = 25301.1943 1-4 EEL = 341452.2636 VDWAALS = 230751.0018 EELEC = -2880105.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 85573.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644326.9795 EKtot = 487254.7006 EPtot = -2131581.6801 BOND = 20555.5340 ANGLE = 54191.9786 DIHED = 76140.3549 1-4 NB = 25229.8209 1-4 EEL = 341248.6279 VDWAALS = 229715.6936 EELEC = -2878663.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 85574.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644331.1041 EKtot = 487757.5369 EPtot = -2132088.6410 BOND = 20535.2531 ANGLE = 54422.3305 DIHED = 76342.8936 1-4 NB = 25090.9805 1-4 EEL = 341043.6468 VDWAALS = 230470.9061 EELEC = -2879994.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 85575.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644327.8954 EKtot = 487123.9043 EPtot = -2131451.7997 BOND = 20442.6806 ANGLE = 54271.1639 DIHED = 76244.0419 1-4 NB = 25322.1215 1-4 EEL = 341341.5367 VDWAALS = 230750.5649 EELEC = -2879823.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 85576.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644333.1397 EKtot = 487459.3371 EPtot = -2131792.4768 BOND = 20353.3218 ANGLE = 54048.8319 DIHED = 76393.1054 1-4 NB = 25257.5947 1-4 EEL = 341507.2575 VDWAALS = 229917.9750 EELEC = -2879270.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 85577.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644335.8486 EKtot = 487480.9736 EPtot = -2131816.8222 BOND = 20507.6100 ANGLE = 54148.0357 DIHED = 76453.0939 1-4 NB = 25233.5233 1-4 EEL = 341484.8032 VDWAALS = 231404.6752 EELEC = -2881048.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 85578.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644332.7744 EKtot = 487766.8479 EPtot = -2132099.6224 BOND = 20457.5526 ANGLE = 54161.5411 DIHED = 76044.0984 1-4 NB = 25349.7013 1-4 EEL = 341209.2400 VDWAALS = 229512.2693 EELEC = -2878834.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 85579.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644325.8042 EKtot = 486942.9471 EPtot = -2131268.7513 BOND = 20537.4790 ANGLE = 54409.3174 DIHED = 76127.4137 1-4 NB = 25192.7914 1-4 EEL = 341342.8914 VDWAALS = 229332.0946 EELEC = -2878210.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 85580.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644335.1173 EKtot = 488452.6594 EPtot = -2132787.7767 BOND = 20396.4208 ANGLE = 53931.4269 DIHED = 76198.0688 1-4 NB = 25204.7813 1-4 EEL = 341320.4339 VDWAALS = 231233.6433 EELEC = -2881072.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 85581.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644332.3288 EKtot = 487796.5783 EPtot = -2132128.9072 BOND = 20347.1011 ANGLE = 54060.1050 DIHED = 76310.4613 1-4 NB = 25308.6527 1-4 EEL = 341370.1456 VDWAALS = 231003.8818 EELEC = -2880529.2546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 85582.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644333.6763 EKtot = 487943.6510 EPtot = -2132277.3274 BOND = 20360.6834 ANGLE = 54256.5214 DIHED = 76169.4445 1-4 NB = 25206.7073 1-4 EEL = 341324.4160 VDWAALS = 231805.1629 EELEC = -2881400.2629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 85583.000 TEMP(K) = 319.67 PRESS = 0.0 Etot = -1644332.1782 EKtot = 489002.7338 EPtot = -2133334.9120 BOND = 20410.0396 ANGLE = 53727.0790 DIHED = 76154.6771 1-4 NB = 25281.2442 1-4 EEL = 341570.8136 VDWAALS = 231691.3187 EELEC = -2882170.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 85584.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644332.7457 EKtot = 487980.5202 EPtot = -2132313.2659 BOND = 20605.9444 ANGLE = 54237.1720 DIHED = 76207.8872 1-4 NB = 25122.1150 1-4 EEL = 341312.1629 VDWAALS = 230698.5735 EELEC = -2880497.1210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 85585.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644332.5798 EKtot = 488376.8745 EPtot = -2132709.4543 BOND = 20383.3036 ANGLE = 53998.3826 DIHED = 76208.1931 1-4 NB = 25186.2926 1-4 EEL = 341203.5926 VDWAALS = 229174.3517 EELEC = -2878863.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 85586.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644335.0887 EKtot = 487675.5823 EPtot = -2132010.6710 BOND = 20243.8771 ANGLE = 54072.1740 DIHED = 76250.4799 1-4 NB = 25259.1795 1-4 EEL = 341277.9337 VDWAALS = 230886.9226 EELEC = -2880001.2379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 85587.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644334.4399 EKtot = 488067.1272 EPtot = -2132401.5671 BOND = 20359.9580 ANGLE = 54034.3102 DIHED = 76022.9160 1-4 NB = 25171.4021 1-4 EEL = 341255.0787 VDWAALS = 231137.1807 EELEC = -2880382.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 85588.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644325.7824 EKtot = 487555.9293 EPtot = -2131881.7117 BOND = 20323.0374 ANGLE = 54524.6568 DIHED = 76074.7372 1-4 NB = 25206.4088 1-4 EEL = 341091.9484 VDWAALS = 229516.7532 EELEC = -2878619.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 85589.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644330.9046 EKtot = 488092.3024 EPtot = -2132423.2070 BOND = 20288.4597 ANGLE = 54211.3293 DIHED = 76263.7491 1-4 NB = 25257.6064 1-4 EEL = 341282.3370 VDWAALS = 231656.8127 EELEC = -2881383.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 85590.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644333.5115 EKtot = 487843.8010 EPtot = -2132177.3126 BOND = 20441.2802 ANGLE = 54266.9971 DIHED = 76078.4186 1-4 NB = 25375.8330 1-4 EEL = 341315.3371 VDWAALS = 231547.8318 EELEC = -2881203.0102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 85591.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644331.8942 EKtot = 487586.9673 EPtot = -2131918.8615 BOND = 20418.6584 ANGLE = 54195.2184 DIHED = 76016.8553 1-4 NB = 25122.3702 1-4 EEL = 341211.8015 VDWAALS = 231371.1490 EELEC = -2880254.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 85592.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644326.4513 EKtot = 487958.0582 EPtot = -2132284.5096 BOND = 20325.3356 ANGLE = 54203.5914 DIHED = 76229.0501 1-4 NB = 25415.1263 1-4 EEL = 341486.1250 VDWAALS = 231376.3653 EELEC = -2881320.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 85593.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644333.0118 EKtot = 488263.8409 EPtot = -2132596.8527 BOND = 20196.3643 ANGLE = 54404.1177 DIHED = 76231.1805 1-4 NB = 25180.4693 1-4 EEL = 341263.8729 VDWAALS = 230296.6341 EELEC = -2880169.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 85594.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644329.7333 EKtot = 487724.7305 EPtot = -2132054.4638 BOND = 20270.1577 ANGLE = 54391.9522 DIHED = 76060.6018 1-4 NB = 25262.4699 1-4 EEL = 341116.8341 VDWAALS = 229964.0178 EELEC = -2879120.4972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 85595.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644334.4366 EKtot = 488024.8406 EPtot = -2132359.2772 BOND = 20521.9528 ANGLE = 53980.5878 DIHED = 76263.8704 1-4 NB = 25131.4982 1-4 EEL = 341000.7245 VDWAALS = 229680.0714 EELEC = -2878937.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 85596.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644332.2378 EKtot = 487843.3420 EPtot = -2132175.5798 BOND = 20456.4592 ANGLE = 54260.1248 DIHED = 76274.7659 1-4 NB = 25193.9206 1-4 EEL = 341481.7834 VDWAALS = 230492.4419 EELEC = -2880335.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 85597.000 TEMP(K) = 319.63 PRESS = 0.0 Etot = -1644336.8306 EKtot = 488939.9982 EPtot = -2133276.8288 BOND = 20324.3211 ANGLE = 54312.8613 DIHED = 76278.4253 1-4 NB = 25267.1728 1-4 EEL = 341429.5641 VDWAALS = 231021.2357 EELEC = -2881910.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 85598.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644330.7308 EKtot = 487288.8705 EPtot = -2131619.6013 BOND = 20481.2032 ANGLE = 54180.3533 DIHED = 76283.1023 1-4 NB = 25262.3337 1-4 EEL = 341569.2202 VDWAALS = 230406.5398 EELEC = -2879802.3536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 85599.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644336.9629 EKtot = 487900.6657 EPtot = -2132237.6286 BOND = 20292.4250 ANGLE = 54094.8420 DIHED = 76346.0764 1-4 NB = 25191.8059 1-4 EEL = 341288.7985 VDWAALS = 230982.0614 EELEC = -2880433.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 85600.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644338.2423 EKtot = 488463.9487 EPtot = -2132802.1909 BOND = 20457.7336 ANGLE = 54133.6705 DIHED = 76031.7961 1-4 NB = 25280.1697 1-4 EEL = 341294.0179 VDWAALS = 231006.7688 EELEC = -2881006.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 85601.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644333.5297 EKtot = 487727.7049 EPtot = -2132061.2345 BOND = 20587.0540 ANGLE = 54230.4087 DIHED = 76073.8628 1-4 NB = 25246.2086 1-4 EEL = 341146.3635 VDWAALS = 231031.6299 EELEC = -2880376.7620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 85602.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644330.6224 EKtot = 487400.3244 EPtot = -2131730.9468 BOND = 20540.4722 ANGLE = 54330.8182 DIHED = 76226.3642 1-4 NB = 25277.9837 1-4 EEL = 341310.5066 VDWAALS = 231432.7086 EELEC = -2880849.8002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 85603.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644331.8379 EKtot = 487790.6670 EPtot = -2132122.5048 BOND = 20505.6196 ANGLE = 53990.1814 DIHED = 76184.7070 1-4 NB = 25397.7062 1-4 EEL = 341491.8444 VDWAALS = 230690.9180 EELEC = -2880383.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 85604.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644330.4482 EKtot = 487385.5271 EPtot = -2131715.9752 BOND = 20511.0623 ANGLE = 54070.7222 DIHED = 76176.6531 1-4 NB = 25309.9654 1-4 EEL = 341234.8325 VDWAALS = 230040.8676 EELEC = -2879060.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 85605.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644328.7154 EKtot = 487800.4850 EPtot = -2132129.2005 BOND = 20373.2864 ANGLE = 54164.9877 DIHED = 76157.2028 1-4 NB = 25326.4358 1-4 EEL = 341334.6366 VDWAALS = 230837.7471 EELEC = -2880323.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 85606.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644331.8042 EKtot = 487709.2633 EPtot = -2132041.0675 BOND = 20442.8223 ANGLE = 54337.6807 DIHED = 76100.6984 1-4 NB = 25209.2805 1-4 EEL = 341076.5357 VDWAALS = 231117.7630 EELEC = -2880325.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 85607.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644329.5174 EKtot = 487301.1775 EPtot = -2131630.6949 BOND = 20589.7156 ANGLE = 54259.2046 DIHED = 76184.9669 1-4 NB = 25136.2519 1-4 EEL = 341155.7807 VDWAALS = 230122.8348 EELEC = -2879079.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 85608.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644328.1180 EKtot = 487748.2488 EPtot = -2132076.3667 BOND = 20348.6315 ANGLE = 54514.1188 DIHED = 75988.7853 1-4 NB = 25235.4742 1-4 EEL = 341115.3826 VDWAALS = 229376.1971 EELEC = -2878654.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 85609.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644327.1283 EKtot = 487923.1644 EPtot = -2132250.2928 BOND = 20394.3443 ANGLE = 54167.3634 DIHED = 76161.9230 1-4 NB = 25155.2578 1-4 EEL = 341434.1536 VDWAALS = 230254.7487 EELEC = -2879818.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 85610.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644329.0917 EKtot = 488201.7151 EPtot = -2132530.8068 BOND = 20486.1115 ANGLE = 54384.3964 DIHED = 76179.0229 1-4 NB = 25152.5006 1-4 EEL = 341128.6168 VDWAALS = 231167.9223 EELEC = -2881029.3773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 85611.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644338.1176 EKtot = 488122.5256 EPtot = -2132460.6432 BOND = 20236.0997 ANGLE = 54271.3747 DIHED = 76194.6616 1-4 NB = 25331.7075 1-4 EEL = 341185.5356 VDWAALS = 229662.4524 EELEC = -2879342.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 85612.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644329.8252 EKtot = 487780.1579 EPtot = -2132109.9831 BOND = 20255.0804 ANGLE = 54370.8654 DIHED = 76122.0599 1-4 NB = 25286.6589 1-4 EEL = 341494.7590 VDWAALS = 231873.7070 EELEC = -2881513.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 85613.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644331.9846 EKtot = 488072.3477 EPtot = -2132404.3323 BOND = 20435.4613 ANGLE = 54049.2849 DIHED = 76189.2195 1-4 NB = 25252.5235 1-4 EEL = 341446.7898 VDWAALS = 230948.0667 EELEC = -2880725.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 85614.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644333.0204 EKtot = 486993.6965 EPtot = -2131326.7170 BOND = 20349.5403 ANGLE = 54273.4460 DIHED = 76050.0831 1-4 NB = 25281.3413 1-4 EEL = 341271.5991 VDWAALS = 231169.8040 EELEC = -2879722.5307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 85615.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644332.0015 EKtot = 487181.9568 EPtot = -2131513.9583 BOND = 20495.1114 ANGLE = 54035.7150 DIHED = 76122.1687 1-4 NB = 25324.7434 1-4 EEL = 341398.4197 VDWAALS = 230915.3590 EELEC = -2879805.4756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 85616.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644330.9761 EKtot = 487293.7437 EPtot = -2131624.7198 BOND = 20447.5077 ANGLE = 54407.2516 DIHED = 76112.0471 1-4 NB = 25233.3883 1-4 EEL = 341228.4015 VDWAALS = 230245.4893 EELEC = -2879298.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 85617.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644330.1613 EKtot = 487333.4733 EPtot = -2131663.6346 BOND = 20460.1153 ANGLE = 54265.4996 DIHED = 76292.5329 1-4 NB = 25257.6824 1-4 EEL = 341349.2428 VDWAALS = 231171.0493 EELEC = -2880459.7569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 85618.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644331.5762 EKtot = 487987.6011 EPtot = -2132319.1773 BOND = 20505.2768 ANGLE = 54048.4206 DIHED = 76202.9497 1-4 NB = 25311.9864 1-4 EEL = 341380.2268 VDWAALS = 229812.2215 EELEC = -2879580.2591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 85619.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644332.8560 EKtot = 487797.7747 EPtot = -2132130.6307 BOND = 20619.8752 ANGLE = 54234.3936 DIHED = 76265.9741 1-4 NB = 25188.1543 1-4 EEL = 341383.7783 VDWAALS = 231930.3279 EELEC = -2881753.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 85620.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644326.3543 EKtot = 486987.2388 EPtot = -2131313.5930 BOND = 20453.2974 ANGLE = 54210.2480 DIHED = 76136.7886 1-4 NB = 25231.7397 1-4 EEL = 341052.0476 VDWAALS = 230923.4499 EELEC = -2879321.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 85621.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644329.1814 EKtot = 487897.7966 EPtot = -2132226.9780 BOND = 20397.4876 ANGLE = 54215.5405 DIHED = 76232.8165 1-4 NB = 25280.5063 1-4 EEL = 341232.2737 VDWAALS = 229800.4923 EELEC = -2879386.0949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 85622.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644331.9892 EKtot = 487286.0508 EPtot = -2131618.0399 BOND = 20154.1515 ANGLE = 54426.2039 DIHED = 76247.6187 1-4 NB = 25312.0583 1-4 EEL = 341323.1375 VDWAALS = 229828.2997 EELEC = -2878909.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 85623.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644326.5849 EKtot = 487599.9280 EPtot = -2131926.5128 BOND = 20614.8692 ANGLE = 54459.3405 DIHED = 76160.8281 1-4 NB = 25308.6709 1-4 EEL = 341442.6356 VDWAALS = 230895.5979 EELEC = -2880808.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 85624.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644335.7310 EKtot = 488319.6196 EPtot = -2132655.3506 BOND = 20327.8711 ANGLE = 54447.6015 DIHED = 76127.8705 1-4 NB = 25306.1298 1-4 EEL = 341421.4368 VDWAALS = 231381.0059 EELEC = -2881667.2662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 85625.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644331.0561 EKtot = 487503.8276 EPtot = -2131834.8837 BOND = 20161.3990 ANGLE = 54390.9761 DIHED = 75949.9010 1-4 NB = 25305.9395 1-4 EEL = 341183.7079 VDWAALS = 230583.8936 EELEC = -2879410.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 85626.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644329.5300 EKtot = 487337.4256 EPtot = -2131666.9556 BOND = 20492.8288 ANGLE = 54301.2706 DIHED = 76312.1703 1-4 NB = 25341.3427 1-4 EEL = 341199.9307 VDWAALS = 231823.4346 EELEC = -2881137.9333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 85627.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644329.6980 EKtot = 487711.4628 EPtot = -2132041.1609 BOND = 20338.8368 ANGLE = 54224.6843 DIHED = 76302.4526 1-4 NB = 25311.6164 1-4 EEL = 341210.5645 VDWAALS = 231501.2268 EELEC = -2880930.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 85628.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644323.0587 EKtot = 487359.7198 EPtot = -2131682.7785 BOND = 20554.2392 ANGLE = 54557.6222 DIHED = 76140.0920 1-4 NB = 25223.5352 1-4 EEL = 341206.4605 VDWAALS = 231641.7972 EELEC = -2881006.5248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 85629.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644329.1982 EKtot = 487783.6694 EPtot = -2132112.8676 BOND = 20559.2377 ANGLE = 54254.6310 DIHED = 76372.5506 1-4 NB = 25123.8836 1-4 EEL = 341146.5653 VDWAALS = 231103.3214 EELEC = -2880673.0573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 85630.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644329.8753 EKtot = 487811.9901 EPtot = -2132141.8654 BOND = 20342.7843 ANGLE = 54312.6888 DIHED = 76298.5858 1-4 NB = 25192.0495 1-4 EEL = 341139.2810 VDWAALS = 230670.8982 EELEC = -2880098.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 85631.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644339.3141 EKtot = 487527.1827 EPtot = -2131866.4968 BOND = 20393.9252 ANGLE = 54069.1941 DIHED = 76171.0246 1-4 NB = 25309.5099 1-4 EEL = 341503.7335 VDWAALS = 231419.5027 EELEC = -2880733.3869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 85632.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644335.1690 EKtot = 487594.2683 EPtot = -2131929.4373 BOND = 20393.9741 ANGLE = 54282.0681 DIHED = 76259.4548 1-4 NB = 25190.0515 1-4 EEL = 341444.9081 VDWAALS = 230530.7608 EELEC = -2880030.6547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 85633.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644330.3957 EKtot = 487855.3961 EPtot = -2132185.7918 BOND = 20450.4394 ANGLE = 54335.6240 DIHED = 76182.1277 1-4 NB = 25280.0463 1-4 EEL = 341440.0778 VDWAALS = 229553.2101 EELEC = -2879427.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 85634.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644326.4502 EKtot = 488093.5194 EPtot = -2132419.9696 BOND = 20511.5753 ANGLE = 54213.9880 DIHED = 76176.9758 1-4 NB = 25324.5460 1-4 EEL = 341419.5182 VDWAALS = 229563.7366 EELEC = -2879630.3095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 85635.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644335.6158 EKtot = 487930.4505 EPtot = -2132266.0663 BOND = 20461.0348 ANGLE = 54361.3611 DIHED = 76189.5900 1-4 NB = 25250.5164 1-4 EEL = 341155.7462 VDWAALS = 230252.3633 EELEC = -2879936.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 85636.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644333.9150 EKtot = 488764.1706 EPtot = -2133098.0856 BOND = 20380.8512 ANGLE = 54392.8522 DIHED = 76257.2076 1-4 NB = 25296.3161 1-4 EEL = 341281.5388 VDWAALS = 231727.2080 EELEC = -2882434.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 85637.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644331.8298 EKtot = 488226.7590 EPtot = -2132558.5888 BOND = 20453.8173 ANGLE = 54260.4383 DIHED = 76196.8118 1-4 NB = 25220.2287 1-4 EEL = 341320.7312 VDWAALS = 230171.0736 EELEC = -2880181.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 85638.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644333.8783 EKtot = 487856.3390 EPtot = -2132190.2173 BOND = 20782.0706 ANGLE = 54219.6456 DIHED = 76147.2905 1-4 NB = 25072.9874 1-4 EEL = 341141.4632 VDWAALS = 231793.9353 EELEC = -2881347.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 85639.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644332.0230 EKtot = 487704.6191 EPtot = -2132036.6420 BOND = 20488.4567 ANGLE = 54575.1051 DIHED = 76212.4682 1-4 NB = 25279.9235 1-4 EEL = 341546.0057 VDWAALS = 231778.0172 EELEC = -2881916.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 85640.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644327.8732 EKtot = 488659.4437 EPtot = -2132987.3169 BOND = 20633.8599 ANGLE = 54193.5629 DIHED = 76153.6192 1-4 NB = 25137.5810 1-4 EEL = 341376.4466 VDWAALS = 230740.9186 EELEC = -2881223.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 85641.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644330.6498 EKtot = 487706.9972 EPtot = -2132037.6471 BOND = 20561.9540 ANGLE = 54325.5259 DIHED = 76086.5916 1-4 NB = 25147.9479 1-4 EEL = 341335.0441 VDWAALS = 231077.8255 EELEC = -2880572.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 85642.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644329.3398 EKtot = 487106.7343 EPtot = -2131436.0741 BOND = 20677.1332 ANGLE = 54148.2697 DIHED = 76211.3805 1-4 NB = 25193.7473 1-4 EEL = 341391.9970 VDWAALS = 231387.9808 EELEC = -2880446.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 85643.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644332.2434 EKtot = 487813.4482 EPtot = -2132145.6915 BOND = 20461.4880 ANGLE = 54010.7391 DIHED = 76051.0342 1-4 NB = 25389.5376 1-4 EEL = 341316.1826 VDWAALS = 231687.3117 EELEC = -2881061.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 85644.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644328.7481 EKtot = 487479.8166 EPtot = -2131808.5647 BOND = 20468.4404 ANGLE = 54133.5920 DIHED = 76252.5164 1-4 NB = 25321.3004 1-4 EEL = 341505.6796 VDWAALS = 230556.0569 EELEC = -2880046.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 85645.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644332.9510 EKtot = 488487.6008 EPtot = -2132820.5518 BOND = 20622.0115 ANGLE = 54141.6707 DIHED = 76190.2945 1-4 NB = 25220.8108 1-4 EEL = 341286.8822 VDWAALS = 230046.9521 EELEC = -2880329.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 85646.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644337.6291 EKtot = 488558.6704 EPtot = -2132896.2994 BOND = 20437.4207 ANGLE = 54232.0996 DIHED = 76337.5070 1-4 NB = 25348.6426 1-4 EEL = 341458.0724 VDWAALS = 230100.9898 EELEC = -2880811.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 85647.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644337.0195 EKtot = 488253.2578 EPtot = -2132590.2773 BOND = 20343.0904 ANGLE = 54179.2438 DIHED = 76203.3042 1-4 NB = 25271.5752 1-4 EEL = 341239.7292 VDWAALS = 230509.9478 EELEC = -2880337.1679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 85648.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644327.7930 EKtot = 486791.4962 EPtot = -2131119.2892 BOND = 20490.0906 ANGLE = 54428.6390 DIHED = 76289.1222 1-4 NB = 25192.8342 1-4 EEL = 341322.8002 VDWAALS = 230587.8773 EELEC = -2879430.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 85649.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644334.8540 EKtot = 488146.0638 EPtot = -2132480.9178 BOND = 20559.1199 ANGLE = 54330.7660 DIHED = 76161.6456 1-4 NB = 25252.2012 1-4 EEL = 341179.2427 VDWAALS = 231134.0947 EELEC = -2881097.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 85650.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644334.9155 EKtot = 487795.5046 EPtot = -2132130.4201 BOND = 20482.7823 ANGLE = 54226.2892 DIHED = 76335.3172 1-4 NB = 25270.4829 1-4 EEL = 341283.8510 VDWAALS = 230325.6420 EELEC = -2880054.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 85651.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644333.7895 EKtot = 488094.4627 EPtot = -2132428.2522 BOND = 20603.9212 ANGLE = 54358.5281 DIHED = 76277.3591 1-4 NB = 25256.1007 1-4 EEL = 341350.5543 VDWAALS = 230644.8136 EELEC = -2880919.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 85652.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644325.1792 EKtot = 487487.6295 EPtot = -2131812.8087 BOND = 20418.0772 ANGLE = 54308.6540 DIHED = 76036.0343 1-4 NB = 25175.9018 1-4 EEL = 341533.1260 VDWAALS = 230914.3508 EELEC = -2880198.9528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 85653.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644328.9391 EKtot = 487517.3311 EPtot = -2131846.2703 BOND = 20401.3276 ANGLE = 54276.6343 DIHED = 76194.7156 1-4 NB = 25260.1556 1-4 EEL = 341289.9007 VDWAALS = 230224.6817 EELEC = -2879493.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 85654.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644329.8265 EKtot = 487959.2194 EPtot = -2132289.0458 BOND = 20635.7169 ANGLE = 54132.6719 DIHED = 76165.3339 1-4 NB = 25162.1120 1-4 EEL = 341154.0114 VDWAALS = 231393.0725 EELEC = -2880931.9644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 85655.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644327.7113 EKtot = 488741.8536 EPtot = -2133069.5649 BOND = 20635.5479 ANGLE = 54266.1357 DIHED = 76142.7630 1-4 NB = 25189.8975 1-4 EEL = 341204.0129 VDWAALS = 231559.4935 EELEC = -2882067.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 85656.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644324.3935 EKtot = 487854.8245 EPtot = -2132179.2180 BOND = 20515.5453 ANGLE = 54457.0623 DIHED = 76017.9148 1-4 NB = 25254.6320 1-4 EEL = 341326.4397 VDWAALS = 229652.4241 EELEC = -2879403.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 85657.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644333.0845 EKtot = 488002.7527 EPtot = -2132335.8371 BOND = 20519.1436 ANGLE = 54482.9804 DIHED = 76122.2155 1-4 NB = 25265.2934 1-4 EEL = 341125.9096 VDWAALS = 230690.8534 EELEC = -2880542.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 85658.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644329.9770 EKtot = 487348.3456 EPtot = -2131678.3226 BOND = 20437.7175 ANGLE = 54664.1458 DIHED = 76128.8031 1-4 NB = 25203.1446 1-4 EEL = 341131.6394 VDWAALS = 230452.8801 EELEC = -2879696.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 85659.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644327.2840 EKtot = 488030.0561 EPtot = -2132357.3401 BOND = 20499.7450 ANGLE = 54376.1352 DIHED = 76102.3053 1-4 NB = 25133.2042 1-4 EEL = 341223.7387 VDWAALS = 230559.6245 EELEC = -2880252.0930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 85660.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644329.5123 EKtot = 487517.1865 EPtot = -2131846.6988 BOND = 20491.2402 ANGLE = 54573.0759 DIHED = 76282.8779 1-4 NB = 25184.9326 1-4 EEL = 341106.5629 VDWAALS = 230518.6466 EELEC = -2880004.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 85661.000 TEMP(K) = 317.67 PRESS = 0.0 Etot = -1644322.1993 EKtot = 485945.0559 EPtot = -2130267.2553 BOND = 20584.4975 ANGLE = 54368.1065 DIHED = 76264.3401 1-4 NB = 25372.0555 1-4 EEL = 341268.9863 VDWAALS = 231039.0408 EELEC = -2879164.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 85662.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644336.5345 EKtot = 488397.8325 EPtot = -2132734.3670 BOND = 20286.9722 ANGLE = 54370.4370 DIHED = 76102.2614 1-4 NB = 25139.9250 1-4 EEL = 341313.5366 VDWAALS = 231099.5940 EELEC = -2881047.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 85663.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644325.8228 EKtot = 487588.9063 EPtot = -2131914.7291 BOND = 20318.9102 ANGLE = 54407.0400 DIHED = 76156.2448 1-4 NB = 25365.5493 1-4 EEL = 341568.3632 VDWAALS = 232369.7008 EELEC = -2882100.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 85664.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644326.5632 EKtot = 487934.0555 EPtot = -2132260.6187 BOND = 20472.9578 ANGLE = 54245.3652 DIHED = 76232.8113 1-4 NB = 25215.2022 1-4 EEL = 341345.7046 VDWAALS = 231449.2335 EELEC = -2881221.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 85665.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644331.8293 EKtot = 488358.0479 EPtot = -2132689.8772 BOND = 20438.0668 ANGLE = 54103.1885 DIHED = 76200.0708 1-4 NB = 25406.7578 1-4 EEL = 341414.4111 VDWAALS = 231441.1593 EELEC = -2881693.5317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 85666.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644327.7006 EKtot = 488295.1734 EPtot = -2132622.8740 BOND = 20482.9071 ANGLE = 54271.8857 DIHED = 76326.9499 1-4 NB = 25134.8145 1-4 EEL = 341338.2809 VDWAALS = 231011.7175 EELEC = -2881189.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 85667.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644328.3534 EKtot = 487755.5352 EPtot = -2132083.8885 BOND = 20503.4331 ANGLE = 54203.5684 DIHED = 76157.1794 1-4 NB = 25232.9069 1-4 EEL = 341270.8562 VDWAALS = 231172.4149 EELEC = -2880624.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 85668.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -1644336.9841 EKtot = 488856.0559 EPtot = -2133193.0400 BOND = 20379.4170 ANGLE = 54120.8072 DIHED = 76184.7275 1-4 NB = 25298.0820 1-4 EEL = 341503.6538 VDWAALS = 230744.0615 EELEC = -2881423.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 85669.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644331.0771 EKtot = 487506.6816 EPtot = -2131837.7587 BOND = 20487.3791 ANGLE = 54556.9871 DIHED = 76216.4426 1-4 NB = 25123.6888 1-4 EEL = 341358.2444 VDWAALS = 231679.6566 EELEC = -2881260.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 85670.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644331.7041 EKtot = 487686.8236 EPtot = -2132018.5277 BOND = 20505.8982 ANGLE = 54376.5493 DIHED = 76213.1129 1-4 NB = 25320.1413 1-4 EEL = 341145.3685 VDWAALS = 230712.4329 EELEC = -2880292.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 85671.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644337.7455 EKtot = 488698.6070 EPtot = -2133036.3525 BOND = 20415.8810 ANGLE = 54632.1933 DIHED = 76298.7425 1-4 NB = 25171.4100 1-4 EEL = 341151.0295 VDWAALS = 230380.3629 EELEC = -2881085.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 85672.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644337.5478 EKtot = 488038.4135 EPtot = -2132375.9612 BOND = 20434.2584 ANGLE = 54185.4021 DIHED = 76284.9585 1-4 NB = 25280.1849 1-4 EEL = 341425.4645 VDWAALS = 231820.7277 EELEC = -2881806.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 85673.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644337.1845 EKtot = 487740.5264 EPtot = -2132077.7109 BOND = 20311.9819 ANGLE = 54284.4407 DIHED = 76184.7442 1-4 NB = 25265.7061 1-4 EEL = 341222.1561 VDWAALS = 231175.1654 EELEC = -2880521.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 85674.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644332.7734 EKtot = 487925.5311 EPtot = -2132258.3045 BOND = 20460.2267 ANGLE = 54438.6483 DIHED = 76236.7064 1-4 NB = 25238.4090 1-4 EEL = 341196.3883 VDWAALS = 229869.9382 EELEC = -2879698.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 85675.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644334.4414 EKtot = 487994.4878 EPtot = -2132328.9292 BOND = 20612.1561 ANGLE = 54461.6316 DIHED = 76237.4319 1-4 NB = 25268.7491 1-4 EEL = 341260.1205 VDWAALS = 230861.9981 EELEC = -2881031.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 85676.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644330.8942 EKtot = 487712.2764 EPtot = -2132043.1707 BOND = 20390.1154 ANGLE = 54452.2592 DIHED = 76263.4508 1-4 NB = 25226.4448 1-4 EEL = 341370.6475 VDWAALS = 230128.5791 EELEC = -2879874.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 85677.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644330.0486 EKtot = 487845.7785 EPtot = -2132175.8272 BOND = 20618.0592 ANGLE = 54493.8550 DIHED = 76182.5844 1-4 NB = 25258.0307 1-4 EEL = 341309.0792 VDWAALS = 230152.8825 EELEC = -2880190.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 85678.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644335.4174 EKtot = 488291.7882 EPtot = -2132627.2056 BOND = 20386.3675 ANGLE = 54258.0177 DIHED = 76199.7679 1-4 NB = 25375.7906 1-4 EEL = 341437.6168 VDWAALS = 231841.3874 EELEC = -2882126.1536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 85679.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644324.1809 EKtot = 488153.4234 EPtot = -2132477.6044 BOND = 20490.6788 ANGLE = 54205.9564 DIHED = 76279.7308 1-4 NB = 25295.5812 1-4 EEL = 341675.7129 VDWAALS = 231539.9109 EELEC = -2881965.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 85680.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644328.4614 EKtot = 487816.2831 EPtot = -2132144.7445 BOND = 20467.4912 ANGLE = 54420.9912 DIHED = 76156.6207 1-4 NB = 25200.5128 1-4 EEL = 341168.2490 VDWAALS = 230161.5327 EELEC = -2879720.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 85681.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644327.2091 EKtot = 487095.7062 EPtot = -2131422.9153 BOND = 20673.8894 ANGLE = 54548.2822 DIHED = 76015.8395 1-4 NB = 25215.8750 1-4 EEL = 341441.3750 VDWAALS = 229932.7552 EELEC = -2879250.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 85682.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644332.3187 EKtot = 487869.8858 EPtot = -2132202.2045 BOND = 20425.2737 ANGLE = 54233.2561 DIHED = 76005.9412 1-4 NB = 25282.0439 1-4 EEL = 341336.7405 VDWAALS = 231289.6056 EELEC = -2880775.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 85683.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644331.6797 EKtot = 487449.0411 EPtot = -2131780.7207 BOND = 20429.8764 ANGLE = 54384.8307 DIHED = 76317.2717 1-4 NB = 25302.0385 1-4 EEL = 341505.6256 VDWAALS = 229768.2676 EELEC = -2879488.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 85684.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644333.0477 EKtot = 487428.9893 EPtot = -2131762.0370 BOND = 20603.9043 ANGLE = 54377.9691 DIHED = 76180.7857 1-4 NB = 25262.9623 1-4 EEL = 341352.4336 VDWAALS = 229184.0045 EELEC = -2878724.0965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 85685.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644335.8832 EKtot = 488367.9307 EPtot = -2132703.8139 BOND = 20492.6322 ANGLE = 54299.1511 DIHED = 76067.4478 1-4 NB = 25301.2897 1-4 EEL = 341282.3602 VDWAALS = 232178.1825 EELEC = -2882324.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 85686.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644329.2416 EKtot = 488143.5940 EPtot = -2132472.8356 BOND = 20287.4685 ANGLE = 54574.0288 DIHED = 76218.2201 1-4 NB = 25235.5509 1-4 EEL = 340956.5423 VDWAALS = 231587.7163 EELEC = -2881332.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 85687.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644327.3965 EKtot = 487458.8700 EPtot = -2131786.2665 BOND = 20409.8624 ANGLE = 54467.8938 DIHED = 76199.6524 1-4 NB = 25376.9663 1-4 EEL = 341235.1585 VDWAALS = 231788.0744 EELEC = -2881263.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 85688.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644329.8886 EKtot = 487821.7122 EPtot = -2132151.6008 BOND = 20577.7180 ANGLE = 54208.9657 DIHED = 76303.3370 1-4 NB = 25278.9681 1-4 EEL = 341308.8300 VDWAALS = 229344.7983 EELEC = -2879174.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 85689.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644333.4957 EKtot = 487210.1353 EPtot = -2131543.6311 BOND = 20340.7315 ANGLE = 54643.8635 DIHED = 76262.4526 1-4 NB = 25312.6885 1-4 EEL = 341185.6226 VDWAALS = 232367.4276 EELEC = -2881656.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 85690.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644326.4539 EKtot = 487813.8417 EPtot = -2132140.2957 BOND = 20419.0811 ANGLE = 54396.8292 DIHED = 76145.6933 1-4 NB = 25346.8592 1-4 EEL = 341574.4063 VDWAALS = 229302.1655 EELEC = -2879325.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 85691.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644336.9937 EKtot = 488632.7332 EPtot = -2132969.7269 BOND = 20471.2400 ANGLE = 54384.9969 DIHED = 76302.8748 1-4 NB = 25393.8637 1-4 EEL = 341424.1939 VDWAALS = 230216.8012 EELEC = -2881163.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 85692.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644334.6913 EKtot = 488260.4096 EPtot = -2132595.1009 BOND = 20649.4467 ANGLE = 54412.2760 DIHED = 76226.0192 1-4 NB = 25262.5068 1-4 EEL = 341267.7567 VDWAALS = 231048.2287 EELEC = -2881461.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 85693.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644333.0192 EKtot = 488148.1817 EPtot = -2132481.2008 BOND = 20431.7632 ANGLE = 54606.3616 DIHED = 76202.2649 1-4 NB = 25156.8241 1-4 EEL = 340872.7046 VDWAALS = 230544.4470 EELEC = -2880295.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 85694.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644334.2292 EKtot = 488204.6837 EPtot = -2132538.9130 BOND = 20543.0919 ANGLE = 54352.6607 DIHED = 76231.9941 1-4 NB = 25242.6120 1-4 EEL = 341004.6206 VDWAALS = 230864.4448 EELEC = -2880778.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 85695.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644339.1869 EKtot = 488556.8843 EPtot = -2132896.0712 BOND = 20519.1182 ANGLE = 54130.2415 DIHED = 76334.3393 1-4 NB = 25329.3913 1-4 EEL = 341185.3138 VDWAALS = 230190.7275 EELEC = -2880585.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 85696.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644335.2176 EKtot = 487980.0869 EPtot = -2132315.3045 BOND = 20450.9373 ANGLE = 54206.6250 DIHED = 76349.0244 1-4 NB = 25265.0204 1-4 EEL = 341359.1153 VDWAALS = 230578.2899 EELEC = -2880524.3167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 85697.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644335.6143 EKtot = 488667.3865 EPtot = -2133003.0007 BOND = 20469.1145 ANGLE = 54437.7482 DIHED = 76299.9564 1-4 NB = 25237.9934 1-4 EEL = 341402.6597 VDWAALS = 230194.2973 EELEC = -2881044.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 85698.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644336.5010 EKtot = 488388.7855 EPtot = -2132725.2865 BOND = 20519.9166 ANGLE = 54038.3201 DIHED = 76232.6545 1-4 NB = 25277.4640 1-4 EEL = 341261.0102 VDWAALS = 231643.0663 EELEC = -2881697.7182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 85699.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644336.8113 EKtot = 488277.5503 EPtot = -2132614.3616 BOND = 20411.9188 ANGLE = 54318.7961 DIHED = 76179.0543 1-4 NB = 25236.6236 1-4 EEL = 341257.0189 VDWAALS = 230896.3273 EELEC = -2880914.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 85700.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644328.3844 EKtot = 487848.1612 EPtot = -2132176.5456 BOND = 20567.8011 ANGLE = 54514.0026 DIHED = 76081.6599 1-4 NB = 25225.7435 1-4 EEL = 341295.4227 VDWAALS = 229280.6569 EELEC = -2879141.8323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 85701.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644330.5761 EKtot = 487681.6419 EPtot = -2132012.2180 BOND = 20497.3858 ANGLE = 54382.2231 DIHED = 76204.4126 1-4 NB = 25233.4123 1-4 EEL = 341131.1972 VDWAALS = 229863.4990 EELEC = -2879324.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 85702.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644335.0031 EKtot = 488565.8951 EPtot = -2132900.8982 BOND = 20629.3557 ANGLE = 54397.3985 DIHED = 76191.8463 1-4 NB = 25346.2412 1-4 EEL = 341342.8772 VDWAALS = 231646.5035 EELEC = -2882455.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 85703.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644328.1043 EKtot = 488189.8356 EPtot = -2132517.9399 BOND = 20515.6336 ANGLE = 54483.8018 DIHED = 76110.3406 1-4 NB = 25180.5756 1-4 EEL = 341156.9968 VDWAALS = 230774.4238 EELEC = -2880739.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 85704.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644331.7306 EKtot = 487406.6553 EPtot = -2131738.3859 BOND = 20610.9393 ANGLE = 54122.4418 DIHED = 76245.9728 1-4 NB = 25148.2736 1-4 EEL = 341198.7566 VDWAALS = 230266.5176 EELEC = -2879331.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 85705.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644333.8055 EKtot = 488449.9660 EPtot = -2132783.7715 BOND = 20399.3476 ANGLE = 53951.9354 DIHED = 76235.2194 1-4 NB = 25374.6641 1-4 EEL = 341390.4810 VDWAALS = 231469.7722 EELEC = -2881605.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 85706.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644335.2719 EKtot = 488724.7578 EPtot = -2133060.0297 BOND = 20267.5932 ANGLE = 54546.9631 DIHED = 76283.9032 1-4 NB = 25296.0246 1-4 EEL = 341482.4784 VDWAALS = 231702.7793 EELEC = -2882639.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 85707.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644333.2389 EKtot = 488705.3426 EPtot = -2133038.5815 BOND = 20364.7744 ANGLE = 54440.3973 DIHED = 76274.6069 1-4 NB = 25209.1661 1-4 EEL = 341385.1134 VDWAALS = 231588.1341 EELEC = -2882300.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 85708.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644335.5159 EKtot = 487493.9358 EPtot = -2131829.4518 BOND = 20547.2172 ANGLE = 54305.0778 DIHED = 76197.4474 1-4 NB = 25261.8981 1-4 EEL = 341227.2955 VDWAALS = 231268.8031 EELEC = -2880637.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 85709.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644332.0757 EKtot = 487644.5516 EPtot = -2131976.6273 BOND = 20360.6441 ANGLE = 54273.4268 DIHED = 76294.7081 1-4 NB = 25265.2110 1-4 EEL = 341042.2152 VDWAALS = 230863.6702 EELEC = -2880076.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 85710.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644325.3509 EKtot = 487472.6524 EPtot = -2131798.0033 BOND = 20615.1014 ANGLE = 54512.8219 DIHED = 76363.6118 1-4 NB = 25236.0745 1-4 EEL = 341160.1927 VDWAALS = 230512.0822 EELEC = -2880197.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 85711.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644330.0927 EKtot = 487548.5428 EPtot = -2131878.6354 BOND = 20433.9367 ANGLE = 54300.2231 DIHED = 76156.1564 1-4 NB = 25369.1749 1-4 EEL = 341466.4247 VDWAALS = 229211.6473 EELEC = -2878816.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 85712.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644331.6568 EKtot = 488043.5195 EPtot = -2132375.1763 BOND = 20381.4056 ANGLE = 54303.0767 DIHED = 76409.8831 1-4 NB = 25278.7141 1-4 EEL = 341259.1674 VDWAALS = 231663.9315 EELEC = -2881671.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 85713.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644330.7677 EKtot = 487993.5973 EPtot = -2132324.3650 BOND = 20518.0755 ANGLE = 54274.8754 DIHED = 76196.5438 1-4 NB = 25279.6429 1-4 EEL = 341303.0861 VDWAALS = 231152.4781 EELEC = -2881049.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 85714.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644330.9958 EKtot = 487329.2300 EPtot = -2131660.2258 BOND = 20551.9395 ANGLE = 54402.0942 DIHED = 76179.9386 1-4 NB = 25233.9249 1-4 EEL = 341207.5862 VDWAALS = 229706.4977 EELEC = -2878942.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 85715.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644330.4809 EKtot = 487333.3397 EPtot = -2131663.8206 BOND = 20527.4927 ANGLE = 54229.6122 DIHED = 76145.1286 1-4 NB = 25301.8948 1-4 EEL = 341351.5868 VDWAALS = 231687.7907 EELEC = -2880907.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 85716.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644336.8865 EKtot = 487843.0695 EPtot = -2132179.9560 BOND = 20345.5483 ANGLE = 54506.6654 DIHED = 76131.7192 1-4 NB = 25225.5902 1-4 EEL = 341257.8333 VDWAALS = 231168.0780 EELEC = -2880815.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 85717.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644331.0992 EKtot = 487803.8559 EPtot = -2132134.9551 BOND = 20651.6333 ANGLE = 54407.6588 DIHED = 76323.2922 1-4 NB = 25270.3609 1-4 EEL = 341158.5418 VDWAALS = 230091.5357 EELEC = -2880037.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 85718.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644335.2042 EKtot = 488012.7217 EPtot = -2132347.9259 BOND = 20385.2743 ANGLE = 54381.3474 DIHED = 76023.7920 1-4 NB = 25229.7004 1-4 EEL = 341138.1514 VDWAALS = 231802.3090 EELEC = -2881308.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 85719.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644334.2924 EKtot = 488140.5049 EPtot = -2132474.7973 BOND = 20413.4203 ANGLE = 54422.8545 DIHED = 76151.3820 1-4 NB = 25346.1906 1-4 EEL = 341538.1596 VDWAALS = 231290.5968 EELEC = -2881637.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 85720.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644329.7785 EKtot = 488150.7799 EPtot = -2132480.5584 BOND = 20722.1896 ANGLE = 54415.8374 DIHED = 76131.0226 1-4 NB = 25145.3647 1-4 EEL = 341110.5952 VDWAALS = 231292.6163 EELEC = -2881298.1842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 85721.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644328.6060 EKtot = 488542.9378 EPtot = -2132871.5438 BOND = 20475.6152 ANGLE = 54469.5649 DIHED = 76205.8856 1-4 NB = 25142.1275 1-4 EEL = 341327.2104 VDWAALS = 231757.2624 EELEC = -2882249.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 85722.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644332.0909 EKtot = 488408.0270 EPtot = -2132740.1179 BOND = 20378.5514 ANGLE = 54278.9126 DIHED = 76283.1496 1-4 NB = 25239.7367 1-4 EEL = 341478.3925 VDWAALS = 229983.0565 EELEC = -2880381.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 85723.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644336.0164 EKtot = 488370.8997 EPtot = -2132706.9161 BOND = 20544.1415 ANGLE = 54091.3789 DIHED = 76257.5866 1-4 NB = 25272.7437 1-4 EEL = 341340.6343 VDWAALS = 230296.1523 EELEC = -2880509.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 85724.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644333.5700 EKtot = 487574.8828 EPtot = -2131908.4528 BOND = 20405.3370 ANGLE = 54584.0105 DIHED = 76026.5878 1-4 NB = 25280.3173 1-4 EEL = 341396.6504 VDWAALS = 229891.3084 EELEC = -2879492.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 85725.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644333.3532 EKtot = 488007.2161 EPtot = -2132340.5692 BOND = 20553.0138 ANGLE = 54369.6306 DIHED = 76203.7306 1-4 NB = 25156.2336 1-4 EEL = 341176.4175 VDWAALS = 231820.3751 EELEC = -2881619.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 85726.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644335.4843 EKtot = 487522.8557 EPtot = -2131858.3399 BOND = 20349.7901 ANGLE = 54343.4082 DIHED = 76134.1817 1-4 NB = 25210.4065 1-4 EEL = 341444.0607 VDWAALS = 229678.5117 EELEC = -2879018.6988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 85727.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644334.3989 EKtot = 487811.5325 EPtot = -2132145.9313 BOND = 20270.7304 ANGLE = 54553.1904 DIHED = 76204.5474 1-4 NB = 25297.7519 1-4 EEL = 341648.9738 VDWAALS = 229467.8346 EELEC = -2879588.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 85728.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644325.2650 EKtot = 488039.1119 EPtot = -2132364.3769 BOND = 20505.0383 ANGLE = 54806.6877 DIHED = 76221.0205 1-4 NB = 25152.6429 1-4 EEL = 341202.1389 VDWAALS = 230432.5802 EELEC = -2880684.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 85729.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644331.7817 EKtot = 487338.5056 EPtot = -2131670.2873 BOND = 20577.3573 ANGLE = 54788.8149 DIHED = 76299.6122 1-4 NB = 25160.3772 1-4 EEL = 341036.9444 VDWAALS = 230400.0249 EELEC = -2879933.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 85730.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644328.8780 EKtot = 487988.1903 EPtot = -2132317.0682 BOND = 20178.0142 ANGLE = 54589.2664 DIHED = 76171.8417 1-4 NB = 25413.8906 1-4 EEL = 341367.4256 VDWAALS = 230083.1877 EELEC = -2880120.6944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 85731.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644327.2315 EKtot = 488047.6460 EPtot = -2132374.8775 BOND = 20365.2433 ANGLE = 54042.1493 DIHED = 76265.8394 1-4 NB = 25259.9995 1-4 EEL = 341703.9236 VDWAALS = 230904.5833 EELEC = -2880916.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 85732.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644331.8749 EKtot = 487512.2726 EPtot = -2131844.1475 BOND = 20400.6789 ANGLE = 54516.6769 DIHED = 76270.1171 1-4 NB = 25289.0434 1-4 EEL = 341215.1704 VDWAALS = 230527.9524 EELEC = -2880063.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 85733.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644332.0695 EKtot = 488421.9199 EPtot = -2132753.9893 BOND = 20235.2921 ANGLE = 54177.5061 DIHED = 76134.6726 1-4 NB = 25430.6943 1-4 EEL = 341217.4469 VDWAALS = 230243.3575 EELEC = -2880192.9588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 85734.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644331.4651 EKtot = 488206.2903 EPtot = -2132537.7554 BOND = 20486.7509 ANGLE = 54060.7911 DIHED = 76108.5616 1-4 NB = 25273.9214 1-4 EEL = 341320.1834 VDWAALS = 229754.2806 EELEC = -2879542.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 85735.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644330.8668 EKtot = 487947.8664 EPtot = -2132278.7332 BOND = 20359.6727 ANGLE = 54244.1616 DIHED = 76081.8078 1-4 NB = 25328.8786 1-4 EEL = 341424.4871 VDWAALS = 230546.2137 EELEC = -2880263.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 85736.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644332.3692 EKtot = 487377.7252 EPtot = -2131710.0945 BOND = 20443.7603 ANGLE = 54290.7003 DIHED = 76346.2743 1-4 NB = 25196.9060 1-4 EEL = 341384.4943 VDWAALS = 229545.2066 EELEC = -2878917.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 85737.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644331.5427 EKtot = 487593.8386 EPtot = -2131925.3813 BOND = 20492.9689 ANGLE = 54147.4512 DIHED = 76226.2845 1-4 NB = 25288.3545 1-4 EEL = 341143.9131 VDWAALS = 231047.4624 EELEC = -2880271.8159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 85738.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644333.3607 EKtot = 487868.6214 EPtot = -2132201.9821 BOND = 20427.4306 ANGLE = 54521.1500 DIHED = 76083.1663 1-4 NB = 25277.1419 1-4 EEL = 341323.2940 VDWAALS = 230213.4575 EELEC = -2880047.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 85739.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644333.1609 EKtot = 488325.8928 EPtot = -2132659.0537 BOND = 20451.2447 ANGLE = 54711.0515 DIHED = 76158.6372 1-4 NB = 25169.1262 1-4 EEL = 340901.5317 VDWAALS = 231308.1002 EELEC = -2881358.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 85740.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644329.2773 EKtot = 487322.6710 EPtot = -2131651.9483 BOND = 20492.5951 ANGLE = 54544.0101 DIHED = 76374.6289 1-4 NB = 25170.7244 1-4 EEL = 341245.9678 VDWAALS = 231390.0057 EELEC = -2880869.8804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 85741.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644341.7068 EKtot = 488284.6232 EPtot = -2132626.3300 BOND = 20495.9564 ANGLE = 54312.1522 DIHED = 76146.7990 1-4 NB = 25212.9484 1-4 EEL = 341415.2439 VDWAALS = 230653.5611 EELEC = -2880862.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 85742.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644332.6585 EKtot = 487458.3613 EPtot = -2131791.0198 BOND = 20580.3017 ANGLE = 54584.3285 DIHED = 76053.0103 1-4 NB = 25384.6917 1-4 EEL = 341134.3296 VDWAALS = 230521.0040 EELEC = -2880048.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 85743.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644332.9610 EKtot = 487110.1627 EPtot = -2131443.1237 BOND = 20724.1133 ANGLE = 54075.6379 DIHED = 76259.7016 1-4 NB = 25218.5115 1-4 EEL = 341206.2646 VDWAALS = 230480.5308 EELEC = -2879407.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 85744.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644332.3622 EKtot = 487577.6058 EPtot = -2131909.9680 BOND = 20625.5843 ANGLE = 54339.0562 DIHED = 76324.4907 1-4 NB = 25293.0279 1-4 EEL = 341189.1835 VDWAALS = 231838.1106 EELEC = -2881519.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 85745.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644340.1800 EKtot = 488694.4168 EPtot = -2133034.5968 BOND = 20402.5611 ANGLE = 54088.5344 DIHED = 76044.5206 1-4 NB = 25157.8373 1-4 EEL = 341299.6532 VDWAALS = 230909.9892 EELEC = -2880937.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 85746.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644329.7440 EKtot = 487920.2217 EPtot = -2132249.9657 BOND = 20710.2731 ANGLE = 54227.3095 DIHED = 76145.8230 1-4 NB = 25224.8768 1-4 EEL = 341236.7988 VDWAALS = 229941.9010 EELEC = -2879736.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 85747.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644326.5447 EKtot = 488427.5200 EPtot = -2132754.0647 BOND = 20660.8805 ANGLE = 54520.3080 DIHED = 76124.9822 1-4 NB = 25233.2876 1-4 EEL = 341187.1747 VDWAALS = 230774.1605 EELEC = -2881254.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 85748.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644329.1690 EKtot = 487901.8608 EPtot = -2132231.0297 BOND = 20616.2711 ANGLE = 54508.9008 DIHED = 76128.3267 1-4 NB = 25229.2367 1-4 EEL = 340948.5256 VDWAALS = 230930.1143 EELEC = -2880592.4048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 85749.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644331.2270 EKtot = 487711.0687 EPtot = -2132042.2957 BOND = 20425.7008 ANGLE = 54368.4446 DIHED = 76347.3908 1-4 NB = 25347.8615 1-4 EEL = 341106.5080 VDWAALS = 231239.5855 EELEC = -2880877.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 85750.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644329.3390 EKtot = 487318.2318 EPtot = -2131647.5708 BOND = 20707.0904 ANGLE = 54275.7497 DIHED = 76335.8489 1-4 NB = 25224.0960 1-4 EEL = 341147.2646 VDWAALS = 230309.0153 EELEC = -2879646.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 85751.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644333.6174 EKtot = 488407.9137 EPtot = -2132741.5312 BOND = 20554.8687 ANGLE = 54145.9645 DIHED = 76196.7093 1-4 NB = 25200.9167 1-4 EEL = 341283.0282 VDWAALS = 230551.1524 EELEC = -2880674.1711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 85752.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644332.9560 EKtot = 488225.0075 EPtot = -2132557.9634 BOND = 20373.2254 ANGLE = 54231.9225 DIHED = 76197.5230 1-4 NB = 25347.0009 1-4 EEL = 341380.7460 VDWAALS = 230252.2824 EELEC = -2880340.6637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 85753.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644334.6304 EKtot = 487908.8408 EPtot = -2132243.4712 BOND = 20505.6684 ANGLE = 54185.9660 DIHED = 76252.1102 1-4 NB = 25185.9008 1-4 EEL = 341291.4105 VDWAALS = 230572.4516 EELEC = -2880236.9787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 85754.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644328.2361 EKtot = 487695.0153 EPtot = -2132023.2513 BOND = 20403.6595 ANGLE = 54368.0818 DIHED = 76417.8507 1-4 NB = 25239.2237 1-4 EEL = 341406.4546 VDWAALS = 231406.7670 EELEC = -2881265.2886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 85755.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644325.3721 EKtot = 486988.0385 EPtot = -2131313.4106 BOND = 20370.8677 ANGLE = 54007.4106 DIHED = 76263.0337 1-4 NB = 25455.3306 1-4 EEL = 341658.0905 VDWAALS = 230951.6724 EELEC = -2880019.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 85756.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644325.4496 EKtot = 488150.4573 EPtot = -2132475.9069 BOND = 20407.5113 ANGLE = 54289.6987 DIHED = 76094.7712 1-4 NB = 25284.0057 1-4 EEL = 341348.0384 VDWAALS = 229819.8008 EELEC = -2879719.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 85757.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644325.6975 EKtot = 487586.2679 EPtot = -2131911.9654 BOND = 20418.5849 ANGLE = 54465.9931 DIHED = 76175.9780 1-4 NB = 25276.2141 1-4 EEL = 341248.8579 VDWAALS = 231452.1519 EELEC = -2880949.7453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 85758.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644332.5989 EKtot = 488178.2308 EPtot = -2132510.8297 BOND = 20699.9718 ANGLE = 54397.8819 DIHED = 76246.8001 1-4 NB = 25106.0952 1-4 EEL = 340877.8041 VDWAALS = 231025.8367 EELEC = -2880865.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 85759.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644336.8354 EKtot = 488544.0054 EPtot = -2132880.8407 BOND = 20419.8249 ANGLE = 54162.9663 DIHED = 76183.6778 1-4 NB = 25282.7781 1-4 EEL = 341555.4043 VDWAALS = 229984.7483 EELEC = -2880470.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 85760.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644335.1591 EKtot = 487292.9943 EPtot = -2131628.1534 BOND = 20303.8191 ANGLE = 54636.6067 DIHED = 76166.8399 1-4 NB = 25320.2547 1-4 EEL = 341416.7527 VDWAALS = 230267.0192 EELEC = -2879739.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 85761.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644335.8439 EKtot = 487905.1999 EPtot = -2132241.0438 BOND = 20440.0505 ANGLE = 54396.1748 DIHED = 76219.8470 1-4 NB = 25233.1240 1-4 EEL = 340884.9497 VDWAALS = 230032.3969 EELEC = -2879447.5868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 85762.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644333.0250 EKtot = 488306.8719 EPtot = -2132639.8969 BOND = 20658.9008 ANGLE = 54458.4027 DIHED = 76129.6293 1-4 NB = 25197.4744 1-4 EEL = 341143.1565 VDWAALS = 229780.1381 EELEC = -2880007.5987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 85763.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644334.1860 EKtot = 487521.0825 EPtot = -2131855.2685 BOND = 20436.3558 ANGLE = 54318.8435 DIHED = 76154.8955 1-4 NB = 25273.5313 1-4 EEL = 341648.7399 VDWAALS = 230692.1582 EELEC = -2880379.7926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 85764.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644333.4587 EKtot = 487705.0741 EPtot = -2132038.5328 BOND = 20498.0160 ANGLE = 54321.0581 DIHED = 76213.5423 1-4 NB = 25248.1063 1-4 EEL = 341137.3434 VDWAALS = 230190.7797 EELEC = -2879647.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 85765.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644323.6446 EKtot = 487915.5768 EPtot = -2132239.2214 BOND = 20534.3125 ANGLE = 54615.2030 DIHED = 76150.0489 1-4 NB = 25289.1871 1-4 EEL = 341230.0627 VDWAALS = 231274.7142 EELEC = -2881332.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 85766.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644332.5870 EKtot = 488032.5630 EPtot = -2132365.1500 BOND = 20415.2552 ANGLE = 54497.4760 DIHED = 76068.7427 1-4 NB = 25277.3585 1-4 EEL = 341067.1410 VDWAALS = 231795.7760 EELEC = -2881486.8995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 85767.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644334.2813 EKtot = 488189.7613 EPtot = -2132524.0426 BOND = 20453.5914 ANGLE = 54280.2631 DIHED = 76217.8712 1-4 NB = 25073.4041 1-4 EEL = 340843.8484 VDWAALS = 230968.4097 EELEC = -2880361.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 85768.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644332.0615 EKtot = 487319.9903 EPtot = -2131652.0518 BOND = 20609.1714 ANGLE = 54429.7417 DIHED = 76261.2871 1-4 NB = 25331.9783 1-4 EEL = 341195.9117 VDWAALS = 231637.5892 EELEC = -2881117.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 85769.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644329.3459 EKtot = 487300.8077 EPtot = -2131630.1536 BOND = 20319.4159 ANGLE = 54552.3346 DIHED = 76152.8179 1-4 NB = 25397.7701 1-4 EEL = 341329.1903 VDWAALS = 228878.8143 EELEC = -2878260.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 85770.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644328.5252 EKtot = 488376.7187 EPtot = -2132705.2439 BOND = 20465.6961 ANGLE = 54031.3402 DIHED = 76081.6299 1-4 NB = 25177.2594 1-4 EEL = 341188.2063 VDWAALS = 231342.1127 EELEC = -2880991.4885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 85771.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644320.1243 EKtot = 487722.8310 EPtot = -2132042.9553 BOND = 20513.6550 ANGLE = 54674.9790 DIHED = 76169.7999 1-4 NB = 25326.5217 1-4 EEL = 341091.0344 VDWAALS = 230251.2042 EELEC = -2880070.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 85772.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644331.1154 EKtot = 487939.6472 EPtot = -2132270.7626 BOND = 20440.4917 ANGLE = 53924.3983 DIHED = 76098.8816 1-4 NB = 25216.5031 1-4 EEL = 341317.2430 VDWAALS = 229938.3730 EELEC = -2879206.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 85773.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644334.6703 EKtot = 488708.0664 EPtot = -2133042.7366 BOND = 20466.7439 ANGLE = 54242.8285 DIHED = 76162.4233 1-4 NB = 25282.9255 1-4 EEL = 341186.2139 VDWAALS = 230439.6443 EELEC = -2880823.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 85774.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644334.3229 EKtot = 487572.6171 EPtot = -2131906.9399 BOND = 20361.0319 ANGLE = 54322.8194 DIHED = 76305.3802 1-4 NB = 25398.9580 1-4 EEL = 341237.5408 VDWAALS = 229616.3507 EELEC = -2879149.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 85775.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644332.3203 EKtot = 487821.2780 EPtot = -2132153.5983 BOND = 20553.8642 ANGLE = 54113.3003 DIHED = 76199.6094 1-4 NB = 25217.5580 1-4 EEL = 341335.8573 VDWAALS = 231516.9093 EELEC = -2881090.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 85776.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644334.7512 EKtot = 488252.9594 EPtot = -2132587.7106 BOND = 20404.0243 ANGLE = 54086.6091 DIHED = 76221.6393 1-4 NB = 25375.1743 1-4 EEL = 341316.5414 VDWAALS = 229955.1674 EELEC = -2879946.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 85777.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644338.3021 EKtot = 488007.5419 EPtot = -2132345.8440 BOND = 20345.3154 ANGLE = 54334.7844 DIHED = 76326.5284 1-4 NB = 25307.8320 1-4 EEL = 341162.8462 VDWAALS = 230054.0735 EELEC = -2879877.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 85778.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644339.1857 EKtot = 488522.1910 EPtot = -2132861.3767 BOND = 20534.5209 ANGLE = 54091.5690 DIHED = 76005.5442 1-4 NB = 25306.7427 1-4 EEL = 341275.5992 VDWAALS = 229794.6638 EELEC = -2879870.0164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 85779.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644333.0241 EKtot = 487782.0539 EPtot = -2132115.0779 BOND = 20483.8774 ANGLE = 54272.7699 DIHED = 76270.3899 1-4 NB = 25157.5036 1-4 EEL = 341304.2851 VDWAALS = 230537.2271 EELEC = -2880141.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 85780.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644332.2774 EKtot = 488065.2077 EPtot = -2132397.4851 BOND = 20319.0626 ANGLE = 54340.0564 DIHED = 76267.3668 1-4 NB = 25243.2154 1-4 EEL = 341102.6185 VDWAALS = 231802.3825 EELEC = -2881472.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 85781.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644334.5461 EKtot = 488015.9372 EPtot = -2132350.4833 BOND = 20310.4183 ANGLE = 54222.4917 DIHED = 76106.7579 1-4 NB = 25269.3260 1-4 EEL = 341365.0125 VDWAALS = 230741.1578 EELEC = -2880365.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 85782.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644335.4667 EKtot = 488016.3474 EPtot = -2132351.8142 BOND = 20432.3139 ANGLE = 54028.9645 DIHED = 76240.3893 1-4 NB = 25305.4400 1-4 EEL = 341746.5751 VDWAALS = 228983.4880 EELEC = -2879088.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 85783.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644330.8133 EKtot = 487109.4528 EPtot = -2131440.2661 BOND = 20514.8731 ANGLE = 53760.7086 DIHED = 76286.2168 1-4 NB = 25224.2166 1-4 EEL = 341570.3790 VDWAALS = 230919.6761 EELEC = -2879716.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 85784.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644324.6419 EKtot = 488472.8620 EPtot = -2132797.5039 BOND = 20416.7709 ANGLE = 54363.8131 DIHED = 76259.3436 1-4 NB = 25177.0916 1-4 EEL = 341376.3758 VDWAALS = 231332.2828 EELEC = -2881723.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 85785.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644328.3730 EKtot = 487586.2335 EPtot = -2131914.6064 BOND = 20433.1821 ANGLE = 54288.1906 DIHED = 76165.0091 1-4 NB = 25260.8192 1-4 EEL = 341470.2073 VDWAALS = 231036.0164 EELEC = -2880568.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 85786.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644334.1237 EKtot = 488215.6328 EPtot = -2132549.7565 BOND = 20446.5504 ANGLE = 54416.8020 DIHED = 76239.7501 1-4 NB = 25335.6277 1-4 EEL = 341305.3363 VDWAALS = 230764.5651 EELEC = -2881058.3881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 85787.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644335.2726 EKtot = 487380.4163 EPtot = -2131715.6889 BOND = 20435.9234 ANGLE = 54016.6455 DIHED = 76333.2809 1-4 NB = 25287.9809 1-4 EEL = 341571.4868 VDWAALS = 231703.2141 EELEC = -2881064.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 85788.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644334.9373 EKtot = 487418.2729 EPtot = -2131753.2102 BOND = 20283.4293 ANGLE = 54354.3754 DIHED = 76301.9903 1-4 NB = 25183.2392 1-4 EEL = 341370.2178 VDWAALS = 230722.1839 EELEC = -2879968.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 85789.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644333.8314 EKtot = 488464.7760 EPtot = -2132798.6074 BOND = 20529.5645 ANGLE = 54098.2706 DIHED = 76244.9766 1-4 NB = 25292.7299 1-4 EEL = 341371.7444 VDWAALS = 231090.1914 EELEC = -2881426.0848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 85790.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644330.8020 EKtot = 488279.2262 EPtot = -2132610.0282 BOND = 20403.6819 ANGLE = 54284.8221 DIHED = 76157.3399 1-4 NB = 25326.4341 1-4 EEL = 341683.3224 VDWAALS = 230698.9479 EELEC = -2881164.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 85791.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644333.9503 EKtot = 488405.2759 EPtot = -2132739.2261 BOND = 20537.8000 ANGLE = 54093.1702 DIHED = 76206.5603 1-4 NB = 25300.8872 1-4 EEL = 341452.4731 VDWAALS = 230741.5355 EELEC = -2881071.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 85792.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644333.6755 EKtot = 487544.5059 EPtot = -2131878.1813 BOND = 20528.6989 ANGLE = 54132.7937 DIHED = 76234.3154 1-4 NB = 25117.0277 1-4 EEL = 341246.5295 VDWAALS = 229041.8791 EELEC = -2878179.4256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 85793.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644336.0476 EKtot = 487035.0598 EPtot = -2131371.1074 BOND = 20525.3080 ANGLE = 54208.0182 DIHED = 76259.3268 1-4 NB = 25225.4237 1-4 EEL = 341412.3333 VDWAALS = 231157.2854 EELEC = -2880158.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 85794.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644331.6290 EKtot = 487375.8986 EPtot = -2131707.5276 BOND = 20351.3984 ANGLE = 54082.5927 DIHED = 76179.0098 1-4 NB = 25254.9893 1-4 EEL = 341561.4134 VDWAALS = 231553.4893 EELEC = -2880690.4206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 85795.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644334.6700 EKtot = 488037.1953 EPtot = -2132371.8654 BOND = 20319.8381 ANGLE = 54250.6217 DIHED = 76294.9076 1-4 NB = 25328.9394 1-4 EEL = 341421.4930 VDWAALS = 231913.0418 EELEC = -2881900.7070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 85796.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644334.5494 EKtot = 487314.3077 EPtot = -2131648.8571 BOND = 20453.3396 ANGLE = 54182.1985 DIHED = 76165.7912 1-4 NB = 25247.9351 1-4 EEL = 341226.3851 VDWAALS = 230525.7230 EELEC = -2879450.2296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 85797.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644328.1961 EKtot = 488020.6851 EPtot = -2132348.8812 BOND = 20529.8498 ANGLE = 54249.0838 DIHED = 76460.9176 1-4 NB = 25179.1470 1-4 EEL = 341252.8224 VDWAALS = 231581.4189 EELEC = -2881602.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 85798.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644331.4952 EKtot = 488170.7967 EPtot = -2132502.2919 BOND = 20420.8389 ANGLE = 54062.8095 DIHED = 76280.2155 1-4 NB = 25216.8853 1-4 EEL = 341418.5884 VDWAALS = 230533.3223 EELEC = -2880434.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 85799.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644331.8412 EKtot = 487708.4412 EPtot = -2132040.2824 BOND = 20346.0471 ANGLE = 54299.9089 DIHED = 76260.9558 1-4 NB = 25294.9547 1-4 EEL = 341403.3840 VDWAALS = 231442.2932 EELEC = -2881087.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 85800.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644336.3665 EKtot = 487475.8348 EPtot = -2131812.2012 BOND = 20462.3924 ANGLE = 54032.1448 DIHED = 76208.2007 1-4 NB = 25305.1263 1-4 EEL = 341232.3359 VDWAALS = 231494.4801 EELEC = -2880546.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 85801.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644331.8028 EKtot = 487258.1238 EPtot = -2131589.9266 BOND = 20368.2158 ANGLE = 54411.5725 DIHED = 76311.7214 1-4 NB = 25246.0181 1-4 EEL = 341601.0118 VDWAALS = 231045.0265 EELEC = -2880573.4927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 85802.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644336.6123 EKtot = 488400.3398 EPtot = -2132736.9521 BOND = 20501.5965 ANGLE = 54090.0962 DIHED = 76294.0288 1-4 NB = 25226.0752 1-4 EEL = 341339.2679 VDWAALS = 230320.9456 EELEC = -2880508.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 85803.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644331.0707 EKtot = 487713.1470 EPtot = -2132044.2177 BOND = 20446.0201 ANGLE = 54195.4082 DIHED = 76236.8290 1-4 NB = 25220.8137 1-4 EEL = 341373.9874 VDWAALS = 229125.4296 EELEC = -2878642.7057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 85804.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644329.6252 EKtot = 488174.0561 EPtot = -2132503.6813 BOND = 20335.8257 ANGLE = 54378.2453 DIHED = 76090.0541 1-4 NB = 25235.4407 1-4 EEL = 341442.8478 VDWAALS = 230745.3373 EELEC = -2880731.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 85805.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644329.9725 EKtot = 487145.4621 EPtot = -2131475.4346 BOND = 20571.3068 ANGLE = 53946.8025 DIHED = 76160.9115 1-4 NB = 25384.6630 1-4 EEL = 341625.8025 VDWAALS = 231027.2615 EELEC = -2880192.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 85806.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644327.2959 EKtot = 488016.0059 EPtot = -2132343.3019 BOND = 20507.8447 ANGLE = 54145.9142 DIHED = 76338.9555 1-4 NB = 25202.0761 1-4 EEL = 341183.0594 VDWAALS = 231385.3099 EELEC = -2881106.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 85807.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644330.3025 EKtot = 486913.9582 EPtot = -2131244.2607 BOND = 20348.5631 ANGLE = 54098.7856 DIHED = 76050.1401 1-4 NB = 25345.0415 1-4 EEL = 341353.5631 VDWAALS = 230751.8913 EELEC = -2879192.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 85808.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644334.2981 EKtot = 488172.1276 EPtot = -2132506.4257 BOND = 20325.6583 ANGLE = 54094.8214 DIHED = 76164.4080 1-4 NB = 25270.3115 1-4 EEL = 341237.8252 VDWAALS = 230838.3191 EELEC = -2880437.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 85809.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644331.8041 EKtot = 488376.9383 EPtot = -2132708.7424 BOND = 20451.8970 ANGLE = 53901.6886 DIHED = 76177.3401 1-4 NB = 25267.7857 1-4 EEL = 341535.1452 VDWAALS = 228452.9337 EELEC = -2878495.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 85810.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644327.4094 EKtot = 487605.3510 EPtot = -2131932.7604 BOND = 20278.4102 ANGLE = 54444.0580 DIHED = 76237.2045 1-4 NB = 25162.6055 1-4 EEL = 341365.3473 VDWAALS = 231607.1089 EELEC = -2881027.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 85811.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644331.0718 EKtot = 488427.9726 EPtot = -2132759.0444 BOND = 20360.7832 ANGLE = 54111.5567 DIHED = 76089.2807 1-4 NB = 25348.6428 1-4 EEL = 341242.6976 VDWAALS = 230914.2140 EELEC = -2880826.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 85812.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644326.4536 EKtot = 487998.3745 EPtot = -2132324.8281 BOND = 20501.1002 ANGLE = 54174.9026 DIHED = 76090.5740 1-4 NB = 25184.6376 1-4 EEL = 341266.7166 VDWAALS = 232808.0101 EELEC = -2882350.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 85813.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644330.2677 EKtot = 487922.4921 EPtot = -2132252.7598 BOND = 20240.3470 ANGLE = 54383.5037 DIHED = 76326.9929 1-4 NB = 25220.8467 1-4 EEL = 341425.5806 VDWAALS = 230214.8947 EELEC = -2880064.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 85814.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644331.0838 EKtot = 487578.3428 EPtot = -2131909.4267 BOND = 20334.8697 ANGLE = 54053.9391 DIHED = 76124.2804 1-4 NB = 25225.9691 1-4 EEL = 341575.4475 VDWAALS = 230565.3668 EELEC = -2879789.2993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 85815.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644327.8987 EKtot = 487660.3802 EPtot = -2131988.2790 BOND = 20236.6112 ANGLE = 54408.0762 DIHED = 76248.5318 1-4 NB = 25321.9153 1-4 EEL = 341231.9109 VDWAALS = 230858.1611 EELEC = -2880293.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 85816.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644331.2786 EKtot = 487090.2345 EPtot = -2131421.5131 BOND = 20409.3863 ANGLE = 54102.8779 DIHED = 76445.6134 1-4 NB = 25282.8441 1-4 EEL = 341219.1777 VDWAALS = 230339.8771 EELEC = -2879221.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 85817.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644328.1674 EKtot = 487609.3770 EPtot = -2131937.5444 BOND = 20586.3335 ANGLE = 53978.4329 DIHED = 76225.1111 1-4 NB = 25313.7717 1-4 EEL = 341323.8549 VDWAALS = 229408.3823 EELEC = -2878773.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 85818.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644331.7612 EKtot = 488613.4674 EPtot = -2132945.2287 BOND = 20438.5824 ANGLE = 54029.4460 DIHED = 76319.6177 1-4 NB = 25356.8646 1-4 EEL = 341614.1324 VDWAALS = 231113.3266 EELEC = -2881817.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 85819.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644333.9373 EKtot = 488046.5842 EPtot = -2132380.5215 BOND = 20267.4873 ANGLE = 54262.8314 DIHED = 76200.2313 1-4 NB = 25231.2048 1-4 EEL = 341337.5498 VDWAALS = 229183.6619 EELEC = -2878863.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 85820.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644329.4693 EKtot = 487122.9790 EPtot = -2131452.4483 BOND = 20343.1972 ANGLE = 54374.3894 DIHED = 76328.5274 1-4 NB = 25259.6286 1-4 EEL = 341350.7214 VDWAALS = 229300.1589 EELEC = -2878409.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 85821.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644329.3613 EKtot = 487926.3885 EPtot = -2132255.7498 BOND = 20230.8962 ANGLE = 54309.4331 DIHED = 76132.3585 1-4 NB = 25329.6193 1-4 EEL = 341474.0854 VDWAALS = 231662.5422 EELEC = -2881394.6846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 85822.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644329.2249 EKtot = 487659.3708 EPtot = -2131988.5957 BOND = 20367.2510 ANGLE = 54418.6613 DIHED = 76236.5002 1-4 NB = 25304.9299 1-4 EEL = 341645.4638 VDWAALS = 229341.8567 EELEC = -2879303.2587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 85823.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644336.3977 EKtot = 488353.2191 EPtot = -2132689.6169 BOND = 20518.6648 ANGLE = 54087.7269 DIHED = 76283.4887 1-4 NB = 25297.7362 1-4 EEL = 341436.5992 VDWAALS = 229971.2833 EELEC = -2880285.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 85824.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644336.8118 EKtot = 487254.1852 EPtot = -2131590.9970 BOND = 20482.2994 ANGLE = 54292.9526 DIHED = 76162.3375 1-4 NB = 25213.9976 1-4 EEL = 341050.6174 VDWAALS = 229868.9216 EELEC = -2878662.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 85825.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644336.6102 EKtot = 488497.2451 EPtot = -2132833.8553 BOND = 20409.5294 ANGLE = 54049.0122 DIHED = 76386.9123 1-4 NB = 25261.1858 1-4 EEL = 341414.4671 VDWAALS = 229423.2491 EELEC = -2879778.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 85826.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644335.3671 EKtot = 488222.8489 EPtot = -2132558.2161 BOND = 20236.4003 ANGLE = 54056.1016 DIHED = 76195.1788 1-4 NB = 25317.6198 1-4 EEL = 341251.8743 VDWAALS = 229193.2442 EELEC = -2878808.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 85827.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644327.3140 EKtot = 488308.9440 EPtot = -2132636.2580 BOND = 20338.5696 ANGLE = 54020.4498 DIHED = 76346.3042 1-4 NB = 25200.6596 1-4 EEL = 341493.4451 VDWAALS = 229767.5792 EELEC = -2879803.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 85828.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644325.9574 EKtot = 488235.6683 EPtot = -2132561.6257 BOND = 20498.9938 ANGLE = 54055.9043 DIHED = 76247.8715 1-4 NB = 25318.9877 1-4 EEL = 341201.4687 VDWAALS = 231610.7461 EELEC = -2881495.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 85829.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644334.2279 EKtot = 488094.0379 EPtot = -2132428.2658 BOND = 20626.0022 ANGLE = 54082.0670 DIHED = 76108.7079 1-4 NB = 25335.6586 1-4 EEL = 341270.4250 VDWAALS = 231226.8982 EELEC = -2881078.0248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 85830.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644332.4119 EKtot = 488392.9815 EPtot = -2132725.3934 BOND = 20459.2440 ANGLE = 54090.6186 DIHED = 76112.1720 1-4 NB = 25222.0328 1-4 EEL = 341285.7672 VDWAALS = 229133.6021 EELEC = -2879028.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 85831.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644332.3096 EKtot = 488205.4483 EPtot = -2132537.7578 BOND = 20539.2041 ANGLE = 54081.6484 DIHED = 76312.4842 1-4 NB = 25252.6761 1-4 EEL = 341380.0184 VDWAALS = 230486.5549 EELEC = -2880590.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 85832.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644326.0017 EKtot = 487945.1126 EPtot = -2132271.1142 BOND = 20412.0724 ANGLE = 54043.1437 DIHED = 76227.8752 1-4 NB = 25310.5294 1-4 EEL = 341363.6266 VDWAALS = 230188.6007 EELEC = -2879816.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 85833.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644333.6434 EKtot = 487743.0463 EPtot = -2132076.6897 BOND = 20273.6987 ANGLE = 54089.4970 DIHED = 76262.0427 1-4 NB = 25454.6240 1-4 EEL = 341592.7832 VDWAALS = 229873.7355 EELEC = -2879623.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 85834.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644339.8669 EKtot = 488796.2678 EPtot = -2133136.1348 BOND = 20463.3343 ANGLE = 53911.6522 DIHED = 76130.6713 1-4 NB = 25311.2771 1-4 EEL = 341456.9455 VDWAALS = 230553.5789 EELEC = -2880963.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 85835.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644333.6017 EKtot = 487276.5559 EPtot = -2131610.1576 BOND = 20421.2590 ANGLE = 54425.4101 DIHED = 76268.0417 1-4 NB = 25241.2911 1-4 EEL = 341572.1246 VDWAALS = 229865.6743 EELEC = -2879403.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 85836.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644327.4678 EKtot = 487482.9873 EPtot = -2131810.4551 BOND = 20546.4188 ANGLE = 54778.9576 DIHED = 76176.7218 1-4 NB = 25308.4613 1-4 EEL = 341505.4912 VDWAALS = 231268.3454 EELEC = -2881394.8512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 85837.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644334.0202 EKtot = 487865.4338 EPtot = -2132199.4540 BOND = 20494.3611 ANGLE = 54261.1933 DIHED = 76136.5122 1-4 NB = 25265.6400 1-4 EEL = 341270.2710 VDWAALS = 229936.8459 EELEC = -2879564.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 85838.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644334.0263 EKtot = 487857.6958 EPtot = -2132191.7222 BOND = 20395.2931 ANGLE = 54035.0154 DIHED = 76029.3673 1-4 NB = 25282.1423 1-4 EEL = 341231.1098 VDWAALS = 229979.1158 EELEC = -2879143.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 85839.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644330.3213 EKtot = 487744.7731 EPtot = -2132075.0943 BOND = 20546.2970 ANGLE = 54133.7837 DIHED = 76243.2038 1-4 NB = 25313.0797 1-4 EEL = 341291.9327 VDWAALS = 230971.3671 EELEC = -2880574.7583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 85840.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644332.8881 EKtot = 488605.1961 EPtot = -2132938.0842 BOND = 20689.8718 ANGLE = 54010.0964 DIHED = 76256.6756 1-4 NB = 25161.0883 1-4 EEL = 341167.9634 VDWAALS = 230758.6636 EELEC = -2880982.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 85841.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644328.6922 EKtot = 487701.5707 EPtot = -2132030.2630 BOND = 20492.4393 ANGLE = 54369.4710 DIHED = 76214.3065 1-4 NB = 25356.5956 1-4 EEL = 341585.6243 VDWAALS = 230478.1187 EELEC = -2880526.8184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 85842.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644331.0255 EKtot = 487911.2911 EPtot = -2132242.3166 BOND = 20505.4353 ANGLE = 54314.7796 DIHED = 76297.9882 1-4 NB = 25342.3482 1-4 EEL = 341297.9112 VDWAALS = 229833.2691 EELEC = -2879834.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 85843.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644334.9463 EKtot = 488132.3231 EPtot = -2132467.2695 BOND = 20776.0178 ANGLE = 53973.2774 DIHED = 76287.3572 1-4 NB = 25248.8797 1-4 EEL = 341349.8220 VDWAALS = 229977.8279 EELEC = -2880080.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 85844.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644332.4644 EKtot = 487983.5951 EPtot = -2132316.0596 BOND = 20560.8962 ANGLE = 54482.7375 DIHED = 75962.4971 1-4 NB = 25244.4566 1-4 EEL = 341225.9290 VDWAALS = 230267.4845 EELEC = -2880060.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 85845.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644332.7158 EKtot = 488485.4494 EPtot = -2132818.1652 BOND = 20343.6285 ANGLE = 54692.1034 DIHED = 75995.0422 1-4 NB = 25288.7633 1-4 EEL = 341447.7565 VDWAALS = 230179.1839 EELEC = -2880764.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 85846.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644332.9669 EKtot = 488089.0630 EPtot = -2132422.0299 BOND = 20516.6911 ANGLE = 54199.9630 DIHED = 76237.9645 1-4 NB = 25388.3805 1-4 EEL = 341280.7604 VDWAALS = 230245.0180 EELEC = -2880290.8075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 85847.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644332.3003 EKtot = 488008.4001 EPtot = -2132340.7004 BOND = 20674.6701 ANGLE = 54153.6410 DIHED = 76203.4269 1-4 NB = 25321.4200 1-4 EEL = 341229.5936 VDWAALS = 231217.6906 EELEC = -2881141.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 85848.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644337.0650 EKtot = 487954.0148 EPtot = -2132291.0798 BOND = 20533.5374 ANGLE = 53967.2228 DIHED = 76239.7337 1-4 NB = 25301.5191 1-4 EEL = 341418.4234 VDWAALS = 229252.5242 EELEC = -2879004.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 85849.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644340.4915 EKtot = 487728.6722 EPtot = -2132069.1636 BOND = 20664.6544 ANGLE = 54152.3724 DIHED = 76341.0260 1-4 NB = 25233.9983 1-4 EEL = 341237.1652 VDWAALS = 228834.3039 EELEC = -2878532.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 85850.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644332.1976 EKtot = 488278.9516 EPtot = -2132611.1491 BOND = 20416.0130 ANGLE = 54355.8826 DIHED = 76278.0004 1-4 NB = 25236.6167 1-4 EEL = 341300.6249 VDWAALS = 230268.4161 EELEC = -2880466.7028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 85851.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644330.1260 EKtot = 487135.5068 EPtot = -2131465.6328 BOND = 20473.5429 ANGLE = 54426.6985 DIHED = 76151.2128 1-4 NB = 25373.4836 1-4 EEL = 341313.1912 VDWAALS = 229741.8327 EELEC = -2878945.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 85852.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644326.7292 EKtot = 487740.5759 EPtot = -2132067.3051 BOND = 20417.2328 ANGLE = 54149.3370 DIHED = 76204.0857 1-4 NB = 25360.2135 1-4 EEL = 341429.5452 VDWAALS = 230242.2311 EELEC = -2879869.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 85853.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644320.3197 EKtot = 487424.2525 EPtot = -2131744.5722 BOND = 20835.3641 ANGLE = 54206.4653 DIHED = 76154.3258 1-4 NB = 25286.6252 1-4 EEL = 341250.1795 VDWAALS = 230855.5674 EELEC = -2880333.0995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 85854.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644328.6772 EKtot = 487986.9537 EPtot = -2132315.6309 BOND = 20601.3549 ANGLE = 54036.6479 DIHED = 76176.0050 1-4 NB = 25312.5802 1-4 EEL = 341374.7828 VDWAALS = 231601.5827 EELEC = -2881418.5843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 85855.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644329.0716 EKtot = 487752.4488 EPtot = -2132081.5205 BOND = 20263.3930 ANGLE = 54302.6716 DIHED = 76378.5621 1-4 NB = 25296.0124 1-4 EEL = 341389.1810 VDWAALS = 230411.2092 EELEC = -2880122.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 85856.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644329.3179 EKtot = 487782.4237 EPtot = -2132111.7416 BOND = 20200.9945 ANGLE = 54079.2770 DIHED = 76213.9621 1-4 NB = 25371.7987 1-4 EEL = 341546.9039 VDWAALS = 230701.7559 EELEC = -2880226.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 85857.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644336.3585 EKtot = 488037.6904 EPtot = -2132374.0489 BOND = 20564.3792 ANGLE = 53978.5229 DIHED = 76195.9009 1-4 NB = 25300.6263 1-4 EEL = 341263.4785 VDWAALS = 229549.0449 EELEC = -2879226.0017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 85858.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644331.8859 EKtot = 487877.3235 EPtot = -2132209.2094 BOND = 20651.8448 ANGLE = 54074.1031 DIHED = 76359.2352 1-4 NB = 25237.5481 1-4 EEL = 341825.0642 VDWAALS = 229929.3861 EELEC = -2880286.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 85859.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644330.1924 EKtot = 487494.0412 EPtot = -2131824.2336 BOND = 20424.4431 ANGLE = 54035.3405 DIHED = 76176.7839 1-4 NB = 25342.0291 1-4 EEL = 341516.9208 VDWAALS = 230136.4746 EELEC = -2879456.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 85860.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644334.3223 EKtot = 487563.2254 EPtot = -2131897.5478 BOND = 20852.6771 ANGLE = 53740.5321 DIHED = 76246.9922 1-4 NB = 25124.3496 1-4 EEL = 341462.0414 VDWAALS = 230041.5417 EELEC = -2879365.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 85861.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644327.7045 EKtot = 488488.5059 EPtot = -2132816.2104 BOND = 20480.0247 ANGLE = 54398.3965 DIHED = 76144.3288 1-4 NB = 25183.4862 1-4 EEL = 341343.7605 VDWAALS = 230180.3505 EELEC = -2880546.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 85862.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644329.0910 EKtot = 487808.6201 EPtot = -2132137.7111 BOND = 20603.7288 ANGLE = 54042.0075 DIHED = 76352.8792 1-4 NB = 25307.5253 1-4 EEL = 341441.7942 VDWAALS = 229543.2104 EELEC = -2879428.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 85863.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644331.3134 EKtot = 487381.7211 EPtot = -2131713.0345 BOND = 20456.5073 ANGLE = 54371.1606 DIHED = 76371.8270 1-4 NB = 25239.9683 1-4 EEL = 341091.6728 VDWAALS = 230238.1591 EELEC = -2879482.3297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 85864.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644328.8947 EKtot = 487210.6639 EPtot = -2131539.5586 BOND = 20557.9507 ANGLE = 54303.4655 DIHED = 76086.6669 1-4 NB = 25289.2191 1-4 EEL = 341504.9132 VDWAALS = 231193.4852 EELEC = -2880475.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 85865.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644329.6928 EKtot = 488335.0254 EPtot = -2132664.7183 BOND = 20627.2296 ANGLE = 54162.9925 DIHED = 76209.4884 1-4 NB = 25303.6671 1-4 EEL = 341424.1462 VDWAALS = 232347.9068 EELEC = -2882740.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 85866.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644334.0756 EKtot = 487893.3779 EPtot = -2132227.4535 BOND = 20345.4887 ANGLE = 54263.8209 DIHED = 76079.9056 1-4 NB = 25270.2373 1-4 EEL = 341389.2433 VDWAALS = 230201.8220 EELEC = -2879777.9713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 85867.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644329.2489 EKtot = 487309.1490 EPtot = -2131638.3979 BOND = 20506.5995 ANGLE = 54070.1570 DIHED = 76214.9083 1-4 NB = 25305.1813 1-4 EEL = 341186.4079 VDWAALS = 231604.8961 EELEC = -2880526.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 85868.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644324.6625 EKtot = 487927.0935 EPtot = -2132251.7560 BOND = 20706.1853 ANGLE = 54177.5016 DIHED = 76251.7156 1-4 NB = 25195.3215 1-4 EEL = 341318.7728 VDWAALS = 229885.0300 EELEC = -2879786.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 85869.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644329.3348 EKtot = 487983.1028 EPtot = -2132312.4376 BOND = 20498.3086 ANGLE = 54437.0681 DIHED = 76310.2406 1-4 NB = 25226.2223 1-4 EEL = 341254.4818 VDWAALS = 230158.3878 EELEC = -2880197.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 85870.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644329.3512 EKtot = 488627.8469 EPtot = -2132957.1980 BOND = 20507.6067 ANGLE = 54478.8197 DIHED = 76098.7977 1-4 NB = 25210.5057 1-4 EEL = 341337.4325 VDWAALS = 230822.0266 EELEC = -2881412.3869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 85871.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644329.9473 EKtot = 488033.7693 EPtot = -2132363.7166 BOND = 20498.4347 ANGLE = 54286.4151 DIHED = 76338.7470 1-4 NB = 25378.6446 1-4 EEL = 341406.0695 VDWAALS = 230472.0439 EELEC = -2880744.0714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 85872.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644328.2270 EKtot = 487304.1832 EPtot = -2131632.4102 BOND = 20466.6202 ANGLE = 54235.8266 DIHED = 76454.5155 1-4 NB = 25297.5959 1-4 EEL = 341427.0718 VDWAALS = 230162.1557 EELEC = -2879676.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 85873.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644328.1106 EKtot = 488065.7140 EPtot = -2132393.8246 BOND = 20766.5859 ANGLE = 54556.7775 DIHED = 76291.8248 1-4 NB = 25253.3725 1-4 EEL = 341420.8572 VDWAALS = 230314.1971 EELEC = -2880997.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 85874.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644332.1557 EKtot = 488267.4327 EPtot = -2132599.5884 BOND = 20405.3953 ANGLE = 54604.6762 DIHED = 76260.2723 1-4 NB = 25455.5577 1-4 EEL = 341409.8213 VDWAALS = 231832.0347 EELEC = -2882567.3460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 85875.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644330.6026 EKtot = 488454.3403 EPtot = -2132784.9429 BOND = 20678.5771 ANGLE = 54426.3353 DIHED = 76162.4004 1-4 NB = 25314.8394 1-4 EEL = 341361.5739 VDWAALS = 230394.9693 EELEC = -2881123.6382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 85876.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644333.7493 EKtot = 488451.4184 EPtot = -2132785.1678 BOND = 20531.7960 ANGLE = 54494.1414 DIHED = 76174.7872 1-4 NB = 25227.5946 1-4 EEL = 341404.4621 VDWAALS = 229609.1600 EELEC = -2880227.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 85877.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644330.7330 EKtot = 487747.8061 EPtot = -2132078.5390 BOND = 20597.5741 ANGLE = 54577.2522 DIHED = 76254.9670 1-4 NB = 25139.2592 1-4 EEL = 341440.4425 VDWAALS = 231291.1691 EELEC = -2881379.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 85878.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644332.4590 EKtot = 488441.1009 EPtot = -2132773.5599 BOND = 20663.1251 ANGLE = 54376.8595 DIHED = 76204.9638 1-4 NB = 25245.9667 1-4 EEL = 341216.0945 VDWAALS = 231854.3113 EELEC = -2882334.8808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 85879.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644330.0870 EKtot = 488093.7808 EPtot = -2132423.8678 BOND = 20478.6848 ANGLE = 54477.3029 DIHED = 76131.7332 1-4 NB = 25292.2107 1-4 EEL = 341336.4137 VDWAALS = 229334.4421 EELEC = -2879474.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 85880.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644334.2131 EKtot = 487520.4872 EPtot = -2131854.7003 BOND = 20689.7205 ANGLE = 54137.5595 DIHED = 76115.1304 1-4 NB = 25269.9269 1-4 EEL = 341573.2860 VDWAALS = 229253.2910 EELEC = -2878893.6147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 85881.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644328.2654 EKtot = 487669.0542 EPtot = -2131997.3196 BOND = 20435.3628 ANGLE = 54503.2816 DIHED = 76291.0044 1-4 NB = 25257.0539 1-4 EEL = 341192.4068 VDWAALS = 231725.0100 EELEC = -2881401.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 85882.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644324.6238 EKtot = 487375.6133 EPtot = -2131700.2371 BOND = 20628.0503 ANGLE = 54344.7394 DIHED = 76192.7038 1-4 NB = 25252.2463 1-4 EEL = 341213.2684 VDWAALS = 230391.6055 EELEC = -2879722.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 85883.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644326.9101 EKtot = 487791.6408 EPtot = -2132118.5509 BOND = 20582.0088 ANGLE = 54222.9297 DIHED = 76188.3339 1-4 NB = 25338.0118 1-4 EEL = 341473.7046 VDWAALS = 230334.8571 EELEC = -2880258.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 85884.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644332.8719 EKtot = 488176.0877 EPtot = -2132508.9596 BOND = 20418.5427 ANGLE = 54239.3775 DIHED = 76210.6138 1-4 NB = 25203.9972 1-4 EEL = 341092.4246 VDWAALS = 230085.3894 EELEC = -2879759.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 85885.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644334.5430 EKtot = 487770.5219 EPtot = -2132105.0649 BOND = 20451.8268 ANGLE = 54434.5957 DIHED = 76227.7338 1-4 NB = 25172.7138 1-4 EEL = 341249.5193 VDWAALS = 231507.9927 EELEC = -2881149.4469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 85886.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644325.6701 EKtot = 487836.4737 EPtot = -2132162.1438 BOND = 20684.6147 ANGLE = 54202.5342 DIHED = 76118.2634 1-4 NB = 25245.1411 1-4 EEL = 341292.7542 VDWAALS = 230479.5062 EELEC = -2880184.9576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 85887.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644330.1026 EKtot = 488613.5507 EPtot = -2132943.6532 BOND = 20332.0869 ANGLE = 54510.6279 DIHED = 75989.7982 1-4 NB = 25327.7384 1-4 EEL = 341170.5059 VDWAALS = 229792.2867 EELEC = -2880066.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 85888.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644333.7122 EKtot = 488127.7905 EPtot = -2132461.5026 BOND = 20425.5097 ANGLE = 54201.6588 DIHED = 76094.8270 1-4 NB = 25120.8020 1-4 EEL = 341260.1760 VDWAALS = 231061.7367 EELEC = -2880626.2129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 85889.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644329.2623 EKtot = 488716.8951 EPtot = -2133046.1574 BOND = 20605.7512 ANGLE = 54269.1508 DIHED = 76167.2291 1-4 NB = 25313.8885 1-4 EEL = 341040.8484 VDWAALS = 230748.1702 EELEC = -2881191.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 85890.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644327.0910 EKtot = 488275.9007 EPtot = -2132602.9917 BOND = 20531.8285 ANGLE = 54223.0987 DIHED = 76314.3832 1-4 NB = 25307.6634 1-4 EEL = 341187.4536 VDWAALS = 231396.2733 EELEC = -2881563.6923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 85891.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644328.3514 EKtot = 488115.2260 EPtot = -2132443.5774 BOND = 20577.9029 ANGLE = 54289.4376 DIHED = 76044.6460 1-4 NB = 25279.0369 1-4 EEL = 341403.6415 VDWAALS = 229523.1684 EELEC = -2879561.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 85892.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644322.7330 EKtot = 488082.1310 EPtot = -2132404.8639 BOND = 20433.6155 ANGLE = 54617.9253 DIHED = 76281.8310 1-4 NB = 25291.8822 1-4 EEL = 341098.0403 VDWAALS = 230816.8270 EELEC = -2880944.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 85893.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644321.6875 EKtot = 487865.3509 EPtot = -2132187.0384 BOND = 20464.1273 ANGLE = 54325.5362 DIHED = 76204.7311 1-4 NB = 25342.1675 1-4 EEL = 341237.7848 VDWAALS = 230979.1328 EELEC = -2880740.5181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 85894.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644330.8772 EKtot = 487783.2492 EPtot = -2132114.1264 BOND = 20441.2542 ANGLE = 54379.0603 DIHED = 76216.4196 1-4 NB = 25277.3840 1-4 EEL = 341366.2074 VDWAALS = 230901.1701 EELEC = -2880695.6220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 85895.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644331.4087 EKtot = 487835.3874 EPtot = -2132166.7961 BOND = 20497.4594 ANGLE = 54172.6220 DIHED = 76281.5591 1-4 NB = 25232.6114 1-4 EEL = 341205.9788 VDWAALS = 231003.9490 EELEC = -2880560.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 85896.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644329.6016 EKtot = 488054.2421 EPtot = -2132383.8437 BOND = 20458.1389 ANGLE = 54368.8236 DIHED = 76130.5441 1-4 NB = 25437.9962 1-4 EEL = 341428.9138 VDWAALS = 231077.1717 EELEC = -2881285.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 85897.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644331.3611 EKtot = 488231.4544 EPtot = -2132562.8156 BOND = 20540.1081 ANGLE = 54301.1108 DIHED = 76260.5011 1-4 NB = 25274.0575 1-4 EEL = 341372.3231 VDWAALS = 228866.7602 EELEC = -2879177.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 85898.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644326.5972 EKtot = 488389.8454 EPtot = -2132716.4426 BOND = 20679.6054 ANGLE = 54207.1519 DIHED = 76124.3468 1-4 NB = 25284.3325 1-4 EEL = 341182.6358 VDWAALS = 230861.9578 EELEC = -2881056.4730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 85899.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644323.7732 EKtot = 487461.1246 EPtot = -2131784.8978 BOND = 20395.9173 ANGLE = 54536.8306 DIHED = 76462.7865 1-4 NB = 25274.1838 1-4 EEL = 341338.4280 VDWAALS = 230214.8673 EELEC = -2880007.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 85900.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644328.9182 EKtot = 487967.7498 EPtot = -2132296.6680 BOND = 20264.4206 ANGLE = 54396.1961 DIHED = 76312.7714 1-4 NB = 25239.5412 1-4 EEL = 341217.9934 VDWAALS = 231250.6050 EELEC = -2880978.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 85900.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644332.8690 EKtot = 487848.3240 EPtot = -2132181.1930 BOND = 20467.4585 ANGLE = 54296.0254 DIHED = 76210.6831 1-4 NB = 25258.8388 1-4 EEL = 341286.3858 VDWAALS = 230622.3604 EELEC = -2880322.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 85900.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.0409 EKtot = 443.3557 EPtot = 444.1114 BOND = 123.4573 ANGLE = 186.4098 DIHED = 95.6963 1-4 NB = 71.7662 1-4 EEL = 166.3029 VDWAALS = 747.8063 EELEC = 914.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.2877 Ewald error estimate: 0.1990E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10732.52 23.98 | Nonbond 31939.33 71.35 | Bond 12.14 0.03 | Angle 94.01 0.21 | Dihedral 388.51 0.87 | Shake 810.62 1.81 | RunMD 787.05 1.76 | Other 0.62 0.00 | ------------------------------ | Total 44764.80 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4157.90 9.29 | Build List 1410.21 3.15 | --------------------------------- | Total 5568.11 12.44 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16452.65 36.75 | Exclude Masked 475.57 1.06 | Other 1467.59 3.28 | --------------------------------- | Total 18395.82 41.09 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 503.71 1.13 | Grid Charges 544.99 1.22 | Scalar Sum 1982.18 4.43 | Gradient Sum 940.12 2.10 | FFT 3780.41 8.45 | --------------------------------- | Total 7751.42 17.32 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.88 0.47 | Image Reassign 14.16 0.03 | FFT Reassign 0.57 0.00 | ------------------------------------ | Total 223.61 0.50 | Master Setup CPU time: 5.91 seconds | Master NonSetup CPU time: 46800.88 seconds | Master Total CPU time: 46806.79 seconds 13.00 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46888 seconds | Master Total wall time: 46894 seconds 13.03 hours