------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/25/2009 at 15:01:45 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod73.out | INPCRD: 116_1XCK_apo_temp350_prod72.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod73.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod73.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 = 87100.000 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) = 87101.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526566.6440 EKtot = 533873.5599 EPtot = -2060440.2039 BOND = 22160.0031 ANGLE = 58509.1780 DIHED = 77402.7642 1-4 NB = 25681.0137 1-4 EEL = 341095.2382 VDWAALS = 215673.0886 EELEC = -2800961.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 87102.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526560.5178 EKtot = 533455.6583 EPtot = -2060016.1761 BOND = 21997.9346 ANGLE = 58829.2162 DIHED = 77428.8969 1-4 NB = 25699.3553 1-4 EEL = 341130.9454 VDWAALS = 216264.4056 EELEC = -2801366.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 87103.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526563.3810 EKtot = 532397.9959 EPtot = -2058961.3769 BOND = 21935.2641 ANGLE = 58575.6927 DIHED = 77436.2477 1-4 NB = 25792.6966 1-4 EEL = 341231.1218 VDWAALS = 216458.9814 EELEC = -2800391.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 87104.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526565.2389 EKtot = 532939.4084 EPtot = -2059504.6472 BOND = 22237.6946 ANGLE = 58636.4412 DIHED = 77441.0289 1-4 NB = 25666.8282 1-4 EEL = 340866.5107 VDWAALS = 216675.6761 EELEC = -2801028.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 87105.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526558.9366 EKtot = 533351.7647 EPtot = -2059910.7013 BOND = 22121.4568 ANGLE = 58883.6378 DIHED = 77380.1967 1-4 NB = 25771.0509 1-4 EEL = 341176.6983 VDWAALS = 217605.2230 EELEC = -2802848.9648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 87106.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526565.7904 EKtot = 534059.6058 EPtot = -2060625.3962 BOND = 22129.2850 ANGLE = 58654.4307 DIHED = 77247.5465 1-4 NB = 25645.9887 1-4 EEL = 341007.1446 VDWAALS = 217875.3733 EELEC = -2803185.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 87107.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526564.3750 EKtot = 533141.5797 EPtot = -2059705.9547 BOND = 22110.4075 ANGLE = 58513.9106 DIHED = 77478.1666 1-4 NB = 25670.6253 1-4 EEL = 340928.0433 VDWAALS = 216846.3514 EELEC = -2801253.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 87108.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526565.6400 EKtot = 533151.4090 EPtot = -2059717.0490 BOND = 22103.0772 ANGLE = 58555.6007 DIHED = 77471.1013 1-4 NB = 25710.4871 1-4 EEL = 341182.3073 VDWAALS = 218144.4253 EELEC = -2802884.0478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 87109.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526554.0580 EKtot = 532529.5036 EPtot = -2059083.5616 BOND = 22289.0805 ANGLE = 58792.7252 DIHED = 77493.5221 1-4 NB = 25648.0364 1-4 EEL = 341030.3752 VDWAALS = 217130.6598 EELEC = -2801467.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 87110.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526563.1398 EKtot = 533274.4362 EPtot = -2059837.5760 BOND = 22020.9439 ANGLE = 58632.6064 DIHED = 77411.9428 1-4 NB = 25775.2658 1-4 EEL = 340950.3237 VDWAALS = 217617.9211 EELEC = -2802246.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 87111.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526561.4227 EKtot = 532987.2205 EPtot = -2059548.6431 BOND = 22211.6611 ANGLE = 58900.9282 DIHED = 77404.9736 1-4 NB = 25654.5378 1-4 EEL = 341016.8712 VDWAALS = 217148.0448 EELEC = -2801885.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 87112.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526559.6804 EKtot = 532435.2891 EPtot = -2058994.9694 BOND = 22291.0535 ANGLE = 58538.1880 DIHED = 77503.1138 1-4 NB = 25766.0612 1-4 EEL = 340918.7157 VDWAALS = 217423.2424 EELEC = -2801435.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 87113.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526564.4210 EKtot = 533251.7593 EPtot = -2059816.1803 BOND = 22022.2075 ANGLE = 58734.2834 DIHED = 77264.4290 1-4 NB = 25624.9796 1-4 EEL = 340988.5115 VDWAALS = 217323.2929 EELEC = -2801773.8843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 87114.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526564.6675 EKtot = 533036.5012 EPtot = -2059601.1687 BOND = 22018.3655 ANGLE = 58562.7610 DIHED = 77294.2030 1-4 NB = 25925.4014 1-4 EEL = 341157.0667 VDWAALS = 216334.4156 EELEC = -2800893.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 87115.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526560.3336 EKtot = 532980.4179 EPtot = -2059540.7514 BOND = 21837.3397 ANGLE = 58703.5144 DIHED = 77426.3360 1-4 NB = 25788.6866 1-4 EEL = 341032.3820 VDWAALS = 216810.6882 EELEC = -2801139.6984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 87116.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526565.7901 EKtot = 533280.1961 EPtot = -2059845.9862 BOND = 21906.4165 ANGLE = 58558.5148 DIHED = 77312.8442 1-4 NB = 25670.6942 1-4 EEL = 340936.9990 VDWAALS = 216816.7317 EELEC = -2801048.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 87117.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526562.2899 EKtot = 533634.6342 EPtot = -2060196.9241 BOND = 22325.6382 ANGLE = 58381.9959 DIHED = 77524.7511 1-4 NB = 25644.0332 1-4 EEL = 341071.1970 VDWAALS = 216719.4875 EELEC = -2801864.0271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 87118.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526557.6468 EKtot = 532526.4044 EPtot = -2059084.0512 BOND = 22032.6691 ANGLE = 58634.1713 DIHED = 77385.3858 1-4 NB = 25803.2686 1-4 EEL = 340886.6207 VDWAALS = 217134.2539 EELEC = -2800960.4206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 87119.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526560.8497 EKtot = 532866.8150 EPtot = -2059427.6648 BOND = 21880.3440 ANGLE = 58472.4144 DIHED = 77293.6802 1-4 NB = 25701.5359 1-4 EEL = 341022.9756 VDWAALS = 216214.3114 EELEC = -2800012.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 87120.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526562.5856 EKtot = 533687.4413 EPtot = -2060250.0270 BOND = 21929.4344 ANGLE = 58688.6924 DIHED = 77134.4716 1-4 NB = 25726.7875 1-4 EEL = 341194.5631 VDWAALS = 216424.0610 EELEC = -2801348.0370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 87121.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526564.7308 EKtot = 533311.6737 EPtot = -2059876.4045 BOND = 21931.4471 ANGLE = 58289.9559 DIHED = 77353.9283 1-4 NB = 25662.2501 1-4 EEL = 341029.4817 VDWAALS = 217476.3565 EELEC = -2801619.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 87122.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526561.5299 EKtot = 532929.6849 EPtot = -2059491.2148 BOND = 22105.8010 ANGLE = 58719.3895 DIHED = 77442.9243 1-4 NB = 25702.6585 1-4 EEL = 340992.8774 VDWAALS = 217911.7350 EELEC = -2802366.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 87123.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526562.0097 EKtot = 533225.8034 EPtot = -2059787.8131 BOND = 22075.5638 ANGLE = 58389.1301 DIHED = 77397.2293 1-4 NB = 25765.1810 1-4 EEL = 340947.5910 VDWAALS = 217466.4536 EELEC = -2801828.9620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 87124.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526560.8207 EKtot = 533123.2414 EPtot = -2059684.0621 BOND = 21951.0164 ANGLE = 58895.3178 DIHED = 77496.0796 1-4 NB = 25687.4811 1-4 EEL = 341033.3482 VDWAALS = 217136.9637 EELEC = -2801884.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 87125.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526561.0027 EKtot = 532869.8977 EPtot = -2059430.9005 BOND = 21997.9496 ANGLE = 58854.3752 DIHED = 77348.5238 1-4 NB = 25623.8416 1-4 EEL = 340918.7997 VDWAALS = 217598.7253 EELEC = -2801773.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 87126.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526563.6511 EKtot = 533279.1554 EPtot = -2059842.8066 BOND = 22025.2526 ANGLE = 58647.3208 DIHED = 77339.6011 1-4 NB = 25658.0417 1-4 EEL = 340945.9281 VDWAALS = 217201.0086 EELEC = -2801659.9595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 87127.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526563.3788 EKtot = 533179.7088 EPtot = -2059743.0876 BOND = 21914.5876 ANGLE = 58662.9815 DIHED = 77482.8808 1-4 NB = 25731.3225 1-4 EEL = 341118.8176 VDWAALS = 217479.3392 EELEC = -2802133.0168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 87128.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526563.5305 EKtot = 532938.1323 EPtot = -2059501.6629 BOND = 22070.9591 ANGLE = 58714.0996 DIHED = 77342.4754 1-4 NB = 25771.8541 1-4 EEL = 340991.7814 VDWAALS = 218001.6101 EELEC = -2802394.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 87129.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526565.8037 EKtot = 533067.3979 EPtot = -2059633.2016 BOND = 21779.5202 ANGLE = 58247.2850 DIHED = 77294.6549 1-4 NB = 25779.2306 1-4 EEL = 341211.0159 VDWAALS = 217182.3105 EELEC = -2801127.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 87130.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526560.5596 EKtot = 533024.7745 EPtot = -2059585.3341 BOND = 22008.2635 ANGLE = 58475.8724 DIHED = 77394.3727 1-4 NB = 25494.8096 1-4 EEL = 340724.8025 VDWAALS = 217157.5870 EELEC = -2800841.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 87131.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526555.1071 EKtot = 532385.4370 EPtot = -2058940.5442 BOND = 21900.5998 ANGLE = 58671.1343 DIHED = 77355.7185 1-4 NB = 25700.4075 1-4 EEL = 341311.3270 VDWAALS = 217203.5660 EELEC = -2801083.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 87132.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526561.3617 EKtot = 533498.9652 EPtot = -2060060.3270 BOND = 21983.9341 ANGLE = 58774.8343 DIHED = 77357.2501 1-4 NB = 25713.5757 1-4 EEL = 341068.4115 VDWAALS = 218154.6986 EELEC = -2803113.0313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 87133.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526557.1245 EKtot = 532633.6998 EPtot = -2059190.8243 BOND = 22013.4313 ANGLE = 58861.3844 DIHED = 77491.7043 1-4 NB = 25565.0730 1-4 EEL = 341091.0895 VDWAALS = 216846.8272 EELEC = -2801060.3340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 87134.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526564.7724 EKtot = 532955.7087 EPtot = -2059520.4811 BOND = 21908.5322 ANGLE = 58289.7658 DIHED = 77361.9625 1-4 NB = 25729.5836 1-4 EEL = 341182.4889 VDWAALS = 216942.7213 EELEC = -2800935.5355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 87135.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526556.3614 EKtot = 532864.1883 EPtot = -2059420.5496 BOND = 22238.3104 ANGLE = 58536.6132 DIHED = 77275.8922 1-4 NB = 25602.8705 1-4 EEL = 341033.6244 VDWAALS = 216360.6502 EELEC = -2800468.5105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 87136.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526560.5996 EKtot = 533251.5760 EPtot = -2059812.1756 BOND = 22059.7324 ANGLE = 58423.0872 DIHED = 77268.6248 1-4 NB = 25556.1995 1-4 EEL = 341210.5992 VDWAALS = 215921.3577 EELEC = -2800251.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 87137.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526561.7838 EKtot = 532832.8399 EPtot = -2059394.6237 BOND = 21962.7757 ANGLE = 58513.3112 DIHED = 77184.1362 1-4 NB = 25752.2840 1-4 EEL = 341180.1888 VDWAALS = 216952.3318 EELEC = -2800939.6514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 87138.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526563.1584 EKtot = 533023.7935 EPtot = -2059586.9518 BOND = 22100.2307 ANGLE = 58679.9645 DIHED = 77455.9250 1-4 NB = 25624.7301 1-4 EEL = 340831.3781 VDWAALS = 217307.2970 EELEC = -2801586.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 87139.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526558.7586 EKtot = 532520.7030 EPtot = -2059079.4616 BOND = 22048.7066 ANGLE = 58616.7693 DIHED = 77470.0548 1-4 NB = 25654.2050 1-4 EEL = 340974.8019 VDWAALS = 217554.8804 EELEC = -2801398.8796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 87140.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526557.4672 EKtot = 532498.9955 EPtot = -2059056.4628 BOND = 22098.4282 ANGLE = 58605.4034 DIHED = 77403.8517 1-4 NB = 25562.0712 1-4 EEL = 340998.7289 VDWAALS = 215969.5838 EELEC = -2799694.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 87141.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526561.2537 EKtot = 532458.3779 EPtot = -2059019.6316 BOND = 22073.3617 ANGLE = 58263.7276 DIHED = 77229.3696 1-4 NB = 25598.9326 1-4 EEL = 341052.0906 VDWAALS = 216586.2697 EELEC = -2799823.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 87142.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526561.6971 EKtot = 532022.3536 EPtot = -2058584.0507 BOND = 22000.1841 ANGLE = 58948.0589 DIHED = 77118.0427 1-4 NB = 25552.4614 1-4 EEL = 341003.6132 VDWAALS = 216375.8379 EELEC = -2799582.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 87143.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526564.0151 EKtot = 533950.1600 EPtot = -2060514.1751 BOND = 22112.1184 ANGLE = 58203.4964 DIHED = 77407.3984 1-4 NB = 25583.4696 1-4 EEL = 341183.6421 VDWAALS = 216676.3612 EELEC = -2801680.6612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 87144.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526561.6365 EKtot = 533025.4605 EPtot = -2059587.0970 BOND = 21764.1914 ANGLE = 58238.9455 DIHED = 77406.5339 1-4 NB = 25664.1151 1-4 EEL = 341371.9559 VDWAALS = 217052.1235 EELEC = -2801084.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 87145.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526560.4947 EKtot = 532981.2269 EPtot = -2059541.7216 BOND = 21914.4762 ANGLE = 58412.8435 DIHED = 77421.3587 1-4 NB = 25730.3718 1-4 EEL = 341198.2224 VDWAALS = 217348.8103 EELEC = -2801567.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 87146.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526555.8147 EKtot = 532283.8159 EPtot = -2058839.6306 BOND = 22182.9012 ANGLE = 58575.2377 DIHED = 77260.1416 1-4 NB = 25581.4977 1-4 EEL = 340887.1059 VDWAALS = 218085.6584 EELEC = -2801412.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 87147.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526560.9279 EKtot = 533110.2720 EPtot = -2059671.1999 BOND = 21957.0793 ANGLE = 58480.6910 DIHED = 77340.1430 1-4 NB = 25614.8493 1-4 EEL = 340704.4992 VDWAALS = 217610.8740 EELEC = -2801379.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 87148.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526559.9145 EKtot = 532998.3732 EPtot = -2059558.2878 BOND = 21894.4596 ANGLE = 58672.7744 DIHED = 77312.0286 1-4 NB = 25688.2533 1-4 EEL = 341077.4686 VDWAALS = 216281.2851 EELEC = -2800484.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 87149.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526558.1486 EKtot = 532901.7795 EPtot = -2059459.9281 BOND = 22003.4136 ANGLE = 58441.1590 DIHED = 77349.9323 1-4 NB = 25700.7967 1-4 EEL = 341169.4128 VDWAALS = 217023.8080 EELEC = -2801148.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 87150.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526555.4544 EKtot = 532818.4753 EPtot = -2059373.9297 BOND = 21965.0583 ANGLE = 58859.4772 DIHED = 77078.4696 1-4 NB = 25631.9987 1-4 EEL = 341133.5979 VDWAALS = 217598.9285 EELEC = -2801641.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 87151.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526560.2211 EKtot = 533196.9420 EPtot = -2059757.1631 BOND = 21851.2302 ANGLE = 58457.5060 DIHED = 77344.8854 1-4 NB = 25659.9937 1-4 EEL = 340942.9586 VDWAALS = 216234.7128 EELEC = -2800248.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 87152.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526555.8732 EKtot = 532862.3662 EPtot = -2059418.2394 BOND = 21916.1744 ANGLE = 58615.0359 DIHED = 77442.1138 1-4 NB = 25770.3652 1-4 EEL = 340762.5784 VDWAALS = 217866.3577 EELEC = -2801790.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 87153.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526559.7555 EKtot = 532823.0002 EPtot = -2059382.7557 BOND = 21970.1053 ANGLE = 58199.9561 DIHED = 77326.3893 1-4 NB = 25747.7043 1-4 EEL = 340963.7822 VDWAALS = 216347.5324 EELEC = -2799938.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 87154.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526566.1826 EKtot = 532732.8041 EPtot = -2059298.9867 BOND = 21955.9924 ANGLE = 58219.5624 DIHED = 77324.1855 1-4 NB = 25644.5318 1-4 EEL = 341132.7640 VDWAALS = 218320.0145 EELEC = -2801896.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 87155.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526560.9602 EKtot = 532852.9760 EPtot = -2059413.9362 BOND = 22125.1901 ANGLE = 58533.9843 DIHED = 77277.9486 1-4 NB = 25761.6514 1-4 EEL = 340955.1602 VDWAALS = 217772.2911 EELEC = -2801840.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 87156.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526563.2182 EKtot = 532970.9982 EPtot = -2059534.2164 BOND = 22070.3394 ANGLE = 58579.5065 DIHED = 77075.7675 1-4 NB = 25600.3509 1-4 EEL = 340867.9836 VDWAALS = 216862.9117 EELEC = -2800591.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 87157.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526557.3977 EKtot = 532806.3798 EPtot = -2059363.7776 BOND = 21910.1938 ANGLE = 58648.1235 DIHED = 77180.7668 1-4 NB = 25804.8231 1-4 EEL = 341117.3945 VDWAALS = 216395.6490 EELEC = -2800420.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 87158.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526562.8274 EKtot = 533714.6749 EPtot = -2060277.5023 BOND = 21967.2208 ANGLE = 58143.3057 DIHED = 77443.8155 1-4 NB = 25815.9765 1-4 EEL = 341143.5881 VDWAALS = 216392.0309 EELEC = -2801183.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 87159.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526560.8459 EKtot = 533780.4986 EPtot = -2060341.3445 BOND = 21709.5959 ANGLE = 58633.6344 DIHED = 77475.4547 1-4 NB = 25681.6985 1-4 EEL = 341144.1304 VDWAALS = 217649.9515 EELEC = -2802635.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 87160.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526559.0935 EKtot = 533173.8173 EPtot = -2059732.9109 BOND = 22096.6965 ANGLE = 58543.5954 DIHED = 77377.8103 1-4 NB = 25620.9809 1-4 EEL = 340906.4107 VDWAALS = 217606.0220 EELEC = -2801884.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 87161.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526563.2596 EKtot = 533203.0968 EPtot = -2059766.3565 BOND = 22075.7886 ANGLE = 58516.0967 DIHED = 77215.4925 1-4 NB = 25766.7728 1-4 EEL = 341084.1102 VDWAALS = 218064.7876 EELEC = -2802489.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 87162.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526562.5808 EKtot = 532938.3779 EPtot = -2059500.9587 BOND = 21896.0976 ANGLE = 58464.0470 DIHED = 77531.0519 1-4 NB = 25733.6828 1-4 EEL = 340926.8975 VDWAALS = 216724.3459 EELEC = -2800777.0815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 87163.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526561.9146 EKtot = 532890.3823 EPtot = -2059452.2969 BOND = 21835.1511 ANGLE = 58779.2525 DIHED = 77401.5226 1-4 NB = 25725.8727 1-4 EEL = 341190.9513 VDWAALS = 217557.8886 EELEC = -2801942.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 87164.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526561.8632 EKtot = 533275.1531 EPtot = -2059837.0163 BOND = 22057.4102 ANGLE = 58769.6713 DIHED = 77281.2508 1-4 NB = 25661.2910 1-4 EEL = 340880.6706 VDWAALS = 216317.9192 EELEC = -2800805.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 87165.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526562.0263 EKtot = 533045.6180 EPtot = -2059607.6443 BOND = 21949.3580 ANGLE = 58358.2589 DIHED = 77443.8517 1-4 NB = 25606.0656 1-4 EEL = 341005.6520 VDWAALS = 218045.0451 EELEC = -2802015.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 87166.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526555.2163 EKtot = 533257.8023 EPtot = -2059813.0186 BOND = 22081.1290 ANGLE = 58702.5122 DIHED = 77430.8997 1-4 NB = 25813.8353 1-4 EEL = 341263.8772 VDWAALS = 217055.3920 EELEC = -2802160.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 87167.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526557.3458 EKtot = 532927.9842 EPtot = -2059485.3300 BOND = 22017.7707 ANGLE = 58631.0797 DIHED = 77434.6504 1-4 NB = 25641.2869 1-4 EEL = 340879.9865 VDWAALS = 218607.6149 EELEC = -2802697.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 87168.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526565.4262 EKtot = 533234.9738 EPtot = -2059800.4000 BOND = 21970.8131 ANGLE = 58705.4582 DIHED = 77464.9971 1-4 NB = 25762.6337 1-4 EEL = 341081.9945 VDWAALS = 217951.1237 EELEC = -2802737.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 87169.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526561.2911 EKtot = 533066.1684 EPtot = -2059627.4595 BOND = 21949.1894 ANGLE = 58753.4634 DIHED = 77333.0989 1-4 NB = 25730.0475 1-4 EEL = 340856.8157 VDWAALS = 217983.5946 EELEC = -2802233.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 87170.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526566.5771 EKtot = 533019.3133 EPtot = -2059585.8905 BOND = 21871.1969 ANGLE = 58738.6089 DIHED = 77521.5995 1-4 NB = 25735.5064 1-4 EEL = 341186.0656 VDWAALS = 216703.2194 EELEC = -2801342.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 87171.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526560.5892 EKtot = 533662.1146 EPtot = -2060222.7038 BOND = 22105.8337 ANGLE = 58806.4798 DIHED = 77283.8162 1-4 NB = 25637.9256 1-4 EEL = 341204.8123 VDWAALS = 216602.8462 EELEC = -2801864.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 87172.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526564.0657 EKtot = 533620.8103 EPtot = -2060184.8759 BOND = 22037.9772 ANGLE = 58570.3355 DIHED = 77418.1493 1-4 NB = 25688.9129 1-4 EEL = 341000.3684 VDWAALS = 216858.1870 EELEC = -2801758.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 87173.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526564.8080 EKtot = 532334.3900 EPtot = -2058899.1981 BOND = 22132.8243 ANGLE = 58749.0849 DIHED = 77579.6116 1-4 NB = 25698.2805 1-4 EEL = 341162.2082 VDWAALS = 217144.7132 EELEC = -2801365.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 87174.000 TEMP(K) = 349.17 PRESS = 0.0 Etot = -1526560.2216 EKtot = 534131.9390 EPtot = -2060692.1607 BOND = 22081.3843 ANGLE = 58824.7733 DIHED = 77184.2355 1-4 NB = 25657.0932 1-4 EEL = 341147.0856 VDWAALS = 219289.9483 EELEC = -2804876.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 87175.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526562.9546 EKtot = 533809.0573 EPtot = -2060372.0119 BOND = 22037.8717 ANGLE = 58734.6132 DIHED = 77460.4343 1-4 NB = 25826.8155 1-4 EEL = 341109.2228 VDWAALS = 216995.9209 EELEC = -2802536.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 87176.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526557.4507 EKtot = 532685.0324 EPtot = -2059242.4831 BOND = 22080.3152 ANGLE = 58701.2034 DIHED = 77427.1836 1-4 NB = 25788.3329 1-4 EEL = 341016.2258 VDWAALS = 216719.8861 EELEC = -2800975.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 87177.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526556.2819 EKtot = 532175.9894 EPtot = -2058732.2713 BOND = 22207.7186 ANGLE = 58701.4204 DIHED = 77358.4898 1-4 NB = 25568.1819 1-4 EEL = 340939.9137 VDWAALS = 217129.8410 EELEC = -2800637.8368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 87178.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526556.6959 EKtot = 532796.8166 EPtot = -2059353.5124 BOND = 22178.0858 ANGLE = 58515.0167 DIHED = 77405.4881 1-4 NB = 25743.6796 1-4 EEL = 341225.5192 VDWAALS = 216168.2102 EELEC = -2800589.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 87179.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526560.1046 EKtot = 533563.9361 EPtot = -2060124.0408 BOND = 22092.4136 ANGLE = 58542.9440 DIHED = 77384.9262 1-4 NB = 25633.8366 1-4 EEL = 340984.6981 VDWAALS = 216901.7378 EELEC = -2801664.5970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 87180.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526559.3990 EKtot = 532532.8336 EPtot = -2059092.2326 BOND = 21914.9731 ANGLE = 58557.4853 DIHED = 77271.3041 1-4 NB = 25809.2207 1-4 EEL = 341002.9819 VDWAALS = 217830.0607 EELEC = -2801478.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 87181.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526556.3727 EKtot = 533427.1586 EPtot = -2059983.5313 BOND = 21883.5580 ANGLE = 58435.8891 DIHED = 77313.9181 1-4 NB = 25764.5967 1-4 EEL = 340939.4507 VDWAALS = 217484.1785 EELEC = -2801805.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 87182.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526556.3828 EKtot = 532618.7453 EPtot = -2059175.1281 BOND = 22251.9339 ANGLE = 58503.1119 DIHED = 77348.4818 1-4 NB = 25739.3396 1-4 EEL = 340883.0604 VDWAALS = 217403.1286 EELEC = -2801304.1843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 87183.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526560.4481 EKtot = 533606.4621 EPtot = -2060166.9103 BOND = 22155.5813 ANGLE = 58528.4697 DIHED = 77394.4071 1-4 NB = 25644.2668 1-4 EEL = 341034.8540 VDWAALS = 217734.6742 EELEC = -2802659.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 87184.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526557.6806 EKtot = 533371.0651 EPtot = -2059928.7457 BOND = 21851.2115 ANGLE = 58597.4135 DIHED = 77440.4390 1-4 NB = 25701.6815 1-4 EEL = 341115.6834 VDWAALS = 217209.7054 EELEC = -2801844.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 87185.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526561.7405 EKtot = 533545.3931 EPtot = -2060107.1336 BOND = 22076.2123 ANGLE = 58632.3603 DIHED = 77242.5112 1-4 NB = 25708.9060 1-4 EEL = 341032.7762 VDWAALS = 216069.2663 EELEC = -2800869.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 87186.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526560.8962 EKtot = 533319.7111 EPtot = -2059880.6073 BOND = 22108.3673 ANGLE = 58563.3545 DIHED = 77360.0515 1-4 NB = 25611.7744 1-4 EEL = 341067.8591 VDWAALS = 218465.3703 EELEC = -2803057.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 87187.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526559.4050 EKtot = 532553.3689 EPtot = -2059112.7739 BOND = 21981.1610 ANGLE = 58604.2235 DIHED = 77446.6769 1-4 NB = 25618.7866 1-4 EEL = 341010.3363 VDWAALS = 217420.4514 EELEC = -2801194.4096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 87188.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526551.9708 EKtot = 532522.8182 EPtot = -2059074.7890 BOND = 22170.3761 ANGLE = 58488.6798 DIHED = 77208.4869 1-4 NB = 25669.2119 1-4 EEL = 340766.8929 VDWAALS = 217281.8111 EELEC = -2800660.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 87189.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526560.1898 EKtot = 533240.9105 EPtot = -2059801.1003 BOND = 22139.8159 ANGLE = 58788.0837 DIHED = 77305.5139 1-4 NB = 25756.6334 1-4 EEL = 340942.1975 VDWAALS = 218293.8641 EELEC = -2803027.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 87190.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526558.4786 EKtot = 533306.8037 EPtot = -2059865.2823 BOND = 22114.2275 ANGLE = 59012.4960 DIHED = 77431.2718 1-4 NB = 25700.5552 1-4 EEL = 340894.9789 VDWAALS = 217592.8891 EELEC = -2802611.7008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 87191.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526560.5396 EKtot = 533520.2181 EPtot = -2060080.7577 BOND = 22216.6282 ANGLE = 58524.6456 DIHED = 77195.7273 1-4 NB = 25693.7940 1-4 EEL = 340954.3657 VDWAALS = 216815.9707 EELEC = -2801481.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 87192.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526555.7621 EKtot = 532602.5863 EPtot = -2059158.3483 BOND = 22270.8647 ANGLE = 58784.7675 DIHED = 77257.1778 1-4 NB = 25651.5660 1-4 EEL = 340905.2563 VDWAALS = 217632.8217 EELEC = -2801660.8025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 87193.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526556.0309 EKtot = 533284.0109 EPtot = -2059840.0418 BOND = 22246.1014 ANGLE = 58745.1350 DIHED = 77193.9325 1-4 NB = 25585.0461 1-4 EEL = 341027.9725 VDWAALS = 216420.7509 EELEC = -2801058.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 87194.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526555.4813 EKtot = 532788.1354 EPtot = -2059343.6167 BOND = 22103.5099 ANGLE = 58405.4668 DIHED = 77490.9685 1-4 NB = 25725.5579 1-4 EEL = 341274.3311 VDWAALS = 216306.0357 EELEC = -2800649.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 87195.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526549.8762 EKtot = 532617.6014 EPtot = -2059167.4776 BOND = 22156.1332 ANGLE = 59142.6729 DIHED = 77272.1010 1-4 NB = 25619.6001 1-4 EEL = 340759.2599 VDWAALS = 217198.1417 EELEC = -2801315.3865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 87196.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526557.0166 EKtot = 533273.6604 EPtot = -2059830.6770 BOND = 21980.3198 ANGLE = 58958.3519 DIHED = 77557.6244 1-4 NB = 25522.1881 1-4 EEL = 340592.1241 VDWAALS = 217650.1095 EELEC = -2802091.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 87197.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1526558.6701 EKtot = 531766.9159 EPtot = -2058325.5860 BOND = 21991.5305 ANGLE = 58523.5504 DIHED = 77592.2338 1-4 NB = 25669.2073 1-4 EEL = 341079.2756 VDWAALS = 216320.1311 EELEC = -2799501.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 87198.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526557.7410 EKtot = 533821.1408 EPtot = -2060378.8818 BOND = 21957.2633 ANGLE = 58742.3250 DIHED = 77533.4082 1-4 NB = 25719.9051 1-4 EEL = 341011.3422 VDWAALS = 217543.1823 EELEC = -2802886.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 87199.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526555.7153 EKtot = 533398.2915 EPtot = -2059954.0068 BOND = 22057.9949 ANGLE = 58540.2981 DIHED = 77502.8008 1-4 NB = 25684.5232 1-4 EEL = 341121.0797 VDWAALS = 216961.7969 EELEC = -2801822.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 87200.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526556.8333 EKtot = 532682.7840 EPtot = -2059239.6172 BOND = 21949.2814 ANGLE = 58437.5734 DIHED = 77413.3671 1-4 NB = 25737.1831 1-4 EEL = 340675.2212 VDWAALS = 217616.7613 EELEC = -2801069.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 87201.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526556.7249 EKtot = 533217.5971 EPtot = -2059774.3220 BOND = 22222.2401 ANGLE = 58769.2504 DIHED = 77336.6060 1-4 NB = 25629.6358 1-4 EEL = 340900.6976 VDWAALS = 217439.6266 EELEC = -2802072.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 87202.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526558.1702 EKtot = 533169.6918 EPtot = -2059727.8620 BOND = 22175.0579 ANGLE = 58573.2005 DIHED = 77425.1167 1-4 NB = 25743.6649 1-4 EEL = 340911.6150 VDWAALS = 215615.9433 EELEC = -2800172.4602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 87203.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526556.1289 EKtot = 532263.1871 EPtot = -2058819.3160 BOND = 22099.0799 ANGLE = 58696.9152 DIHED = 77389.2356 1-4 NB = 25529.4621 1-4 EEL = 340836.7542 VDWAALS = 217328.9608 EELEC = -2800699.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 87204.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526554.3588 EKtot = 532914.8583 EPtot = -2059469.2171 BOND = 22365.8882 ANGLE = 58593.1734 DIHED = 77441.8972 1-4 NB = 25544.4465 1-4 EEL = 340862.2260 VDWAALS = 216951.8755 EELEC = -2801228.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 87205.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526552.5222 EKtot = 533277.0968 EPtot = -2059829.6191 BOND = 21990.5161 ANGLE = 58913.3614 DIHED = 77394.2304 1-4 NB = 25681.2975 1-4 EEL = 340806.2136 VDWAALS = 218332.9659 EELEC = -2802948.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 87206.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526559.4638 EKtot = 533408.7372 EPtot = -2059968.2010 BOND = 22105.1289 ANGLE = 58574.6829 DIHED = 77222.9528 1-4 NB = 25508.7531 1-4 EEL = 341085.4243 VDWAALS = 218129.3819 EELEC = -2802594.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 87207.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526554.5617 EKtot = 532794.4552 EPtot = -2059349.0169 BOND = 22037.6479 ANGLE = 58647.7722 DIHED = 77489.5119 1-4 NB = 25649.5547 1-4 EEL = 341008.1785 VDWAALS = 216419.8520 EELEC = -2800601.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 87208.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526559.6970 EKtot = 532927.1436 EPtot = -2059486.8406 BOND = 21971.5474 ANGLE = 58484.4623 DIHED = 77471.8062 1-4 NB = 25722.4505 1-4 EEL = 341027.8460 VDWAALS = 216181.1145 EELEC = -2800346.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 87209.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526559.2573 EKtot = 532446.9305 EPtot = -2059006.1879 BOND = 22363.9129 ANGLE = 58694.9559 DIHED = 77316.4941 1-4 NB = 25583.5009 1-4 EEL = 340796.7220 VDWAALS = 216830.9926 EELEC = -2800592.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 87210.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526564.8549 EKtot = 533498.5037 EPtot = -2060063.3586 BOND = 22033.9241 ANGLE = 58745.4126 DIHED = 77300.2142 1-4 NB = 25635.3611 1-4 EEL = 340961.2683 VDWAALS = 216778.8402 EELEC = -2801518.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 87211.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526553.0724 EKtot = 532591.0490 EPtot = -2059144.1214 BOND = 22310.4312 ANGLE = 58491.4394 DIHED = 77509.1057 1-4 NB = 25620.5128 1-4 EEL = 341058.2414 VDWAALS = 218065.9962 EELEC = -2802199.8482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 87212.000 TEMP(K) = 349.19 PRESS = 0.0 Etot = -1526565.4650 EKtot = 534158.6202 EPtot = -2060724.0852 BOND = 21966.8205 ANGLE = 58832.2838 DIHED = 77352.2716 1-4 NB = 25644.3994 1-4 EEL = 341019.4311 VDWAALS = 217850.5378 EELEC = -2803389.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 87213.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526559.6863 EKtot = 533587.9796 EPtot = -2060147.6659 BOND = 22270.8806 ANGLE = 58540.8206 DIHED = 77527.7630 1-4 NB = 25640.1491 1-4 EEL = 340955.0714 VDWAALS = 217931.9520 EELEC = -2803014.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 87214.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526560.2224 EKtot = 533077.7475 EPtot = -2059637.9699 BOND = 22213.4600 ANGLE = 58764.6412 DIHED = 77273.3302 1-4 NB = 25619.9007 1-4 EEL = 340789.0966 VDWAALS = 217331.0381 EELEC = -2801629.4366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 87215.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526558.8799 EKtot = 533437.1609 EPtot = -2059996.0408 BOND = 22189.5185 ANGLE = 58569.6512 DIHED = 77597.8319 1-4 NB = 25655.8438 1-4 EEL = 340625.8263 VDWAALS = 216934.5045 EELEC = -2801569.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 87216.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526555.4164 EKtot = 532308.1524 EPtot = -2058863.5689 BOND = 22195.2839 ANGLE = 58488.2452 DIHED = 77281.8464 1-4 NB = 25491.9699 1-4 EEL = 341038.5658 VDWAALS = 216666.5590 EELEC = -2800026.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 87217.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526550.2914 EKtot = 532537.6119 EPtot = -2059087.9033 BOND = 22132.4770 ANGLE = 58840.5246 DIHED = 77291.6465 1-4 NB = 25685.5762 1-4 EEL = 340682.5956 VDWAALS = 216400.2934 EELEC = -2800121.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 87218.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526555.0455 EKtot = 533254.8913 EPtot = -2059809.9368 BOND = 22117.3433 ANGLE = 58832.4698 DIHED = 77326.4117 1-4 NB = 25662.7737 1-4 EEL = 341037.4530 VDWAALS = 217438.6487 EELEC = -2802225.0369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 87219.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526558.7433 EKtot = 532875.1144 EPtot = -2059433.8577 BOND = 22385.3604 ANGLE = 58513.9888 DIHED = 77371.8040 1-4 NB = 25757.1245 1-4 EEL = 340828.1120 VDWAALS = 216894.9019 EELEC = -2801185.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 87220.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526553.7578 EKtot = 532880.0861 EPtot = -2059433.8439 BOND = 22066.6614 ANGLE = 58886.4023 DIHED = 77440.7821 1-4 NB = 25712.1752 1-4 EEL = 340732.8931 VDWAALS = 218548.0653 EELEC = -2802820.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 87221.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526560.4269 EKtot = 533243.0017 EPtot = -2059803.4286 BOND = 22065.4798 ANGLE = 58562.1976 DIHED = 77322.5250 1-4 NB = 25700.1061 1-4 EEL = 340807.3739 VDWAALS = 216744.7219 EELEC = -2801005.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 87222.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526557.2834 EKtot = 533121.9643 EPtot = -2059679.2477 BOND = 22094.7450 ANGLE = 58495.3776 DIHED = 77226.6929 1-4 NB = 25668.8169 1-4 EEL = 340936.5613 VDWAALS = 218428.3674 EELEC = -2802529.8088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 87223.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526554.4063 EKtot = 532737.6778 EPtot = -2059292.0841 BOND = 22153.0796 ANGLE = 58609.7631 DIHED = 77355.5231 1-4 NB = 25684.7167 1-4 EEL = 341020.2374 VDWAALS = 216460.2657 EELEC = -2800575.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 87224.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526556.8930 EKtot = 533448.7929 EPtot = -2060005.6858 BOND = 22114.8023 ANGLE = 58316.2908 DIHED = 77157.8972 1-4 NB = 25564.9128 1-4 EEL = 341033.9424 VDWAALS = 218080.5721 EELEC = -2802274.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 87225.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526556.6823 EKtot = 533059.3730 EPtot = -2059616.0553 BOND = 22101.3402 ANGLE = 58288.3061 DIHED = 77299.8950 1-4 NB = 25559.4290 1-4 EEL = 340936.0729 VDWAALS = 216570.8539 EELEC = -2800371.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 87226.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526552.3035 EKtot = 533210.3789 EPtot = -2059762.6824 BOND = 22264.1905 ANGLE = 58414.3867 DIHED = 77247.1237 1-4 NB = 25613.1431 1-4 EEL = 340789.2225 VDWAALS = 216220.3158 EELEC = -2800311.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 87227.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526554.1500 EKtot = 532123.3373 EPtot = -2058677.4873 BOND = 22111.5786 ANGLE = 58223.5881 DIHED = 77352.6726 1-4 NB = 25610.7772 1-4 EEL = 340992.9252 VDWAALS = 218826.8011 EELEC = -2801795.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 87228.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526554.2449 EKtot = 532704.7680 EPtot = -2059259.0129 BOND = 22008.5580 ANGLE = 58323.3283 DIHED = 77431.2388 1-4 NB = 25718.9624 1-4 EEL = 340992.6182 VDWAALS = 216572.9397 EELEC = -2800306.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 87229.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526560.1195 EKtot = 533066.5877 EPtot = -2059626.7072 BOND = 22081.3748 ANGLE = 58439.5873 DIHED = 77635.8873 1-4 NB = 25746.7192 1-4 EEL = 340945.8955 VDWAALS = 215736.8499 EELEC = -2800213.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 87230.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526558.4177 EKtot = 532395.5988 EPtot = -2058954.0164 BOND = 22016.0796 ANGLE = 58438.5209 DIHED = 77304.0209 1-4 NB = 25711.4552 1-4 EEL = 341086.1006 VDWAALS = 217437.4634 EELEC = -2800947.6570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 87231.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526558.7068 EKtot = 532922.1564 EPtot = -2059480.8632 BOND = 22004.0371 ANGLE = 58412.4705 DIHED = 77461.3503 1-4 NB = 25713.3408 1-4 EEL = 340775.5634 VDWAALS = 217076.5151 EELEC = -2800924.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 87232.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526556.9114 EKtot = 533330.8615 EPtot = -2059887.7729 BOND = 22002.2739 ANGLE = 58383.5107 DIHED = 77190.7843 1-4 NB = 25741.3629 1-4 EEL = 340917.3941 VDWAALS = 217201.0001 EELEC = -2801324.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 87233.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526556.6546 EKtot = 532460.0295 EPtot = -2059016.6842 BOND = 22005.1594 ANGLE = 58296.3579 DIHED = 77463.8941 1-4 NB = 25512.2156 1-4 EEL = 341116.4233 VDWAALS = 217678.0198 EELEC = -2801088.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 87234.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526556.4602 EKtot = 533166.8938 EPtot = -2059723.3540 BOND = 22149.4169 ANGLE = 58478.1583 DIHED = 77434.0733 1-4 NB = 25657.5202 1-4 EEL = 341261.6669 VDWAALS = 218151.3792 EELEC = -2802855.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 87235.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526557.5685 EKtot = 533701.1869 EPtot = -2060258.7554 BOND = 21859.5485 ANGLE = 58597.7141 DIHED = 77184.1690 1-4 NB = 25730.2931 1-4 EEL = 340742.6621 VDWAALS = 216541.6502 EELEC = -2800914.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 87236.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526558.4170 EKtot = 533580.8989 EPtot = -2060139.3159 BOND = 21965.0562 ANGLE = 58902.7354 DIHED = 77298.5774 1-4 NB = 25659.3963 1-4 EEL = 340884.1839 VDWAALS = 216680.1006 EELEC = -2801529.3658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 87237.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526562.3915 EKtot = 533009.8548 EPtot = -2059572.2464 BOND = 22210.4537 ANGLE = 58727.7096 DIHED = 77438.6988 1-4 NB = 25684.8951 1-4 EEL = 340938.3827 VDWAALS = 216977.6401 EELEC = -2801550.0265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 87238.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526552.6059 EKtot = 532520.6420 EPtot = -2059073.2480 BOND = 22279.8089 ANGLE = 58703.9669 DIHED = 77356.5617 1-4 NB = 25835.8674 1-4 EEL = 341271.2151 VDWAALS = 216785.3667 EELEC = -2801306.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 87239.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526555.0518 EKtot = 532273.0663 EPtot = -2058828.1181 BOND = 22281.6440 ANGLE = 58589.7468 DIHED = 77315.8162 1-4 NB = 25624.8555 1-4 EEL = 341029.4230 VDWAALS = 216578.8861 EELEC = -2800248.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 87240.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526559.0159 EKtot = 533060.9738 EPtot = -2059619.9897 BOND = 22052.8076 ANGLE = 58706.5095 DIHED = 77324.7302 1-4 NB = 25662.1158 1-4 EEL = 341126.6157 VDWAALS = 218732.6892 EELEC = -2803225.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 87241.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526559.9602 EKtot = 533094.2376 EPtot = -2059654.1978 BOND = 22161.0905 ANGLE = 58796.4744 DIHED = 77288.0431 1-4 NB = 25680.9000 1-4 EEL = 340919.5673 VDWAALS = 218152.0225 EELEC = -2802652.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 87242.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526558.7942 EKtot = 532787.0625 EPtot = -2059345.8566 BOND = 22204.1010 ANGLE = 58952.0991 DIHED = 77294.5291 1-4 NB = 25697.3574 1-4 EEL = 341001.0483 VDWAALS = 218290.7931 EELEC = -2802785.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 87243.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526552.9853 EKtot = 532602.1536 EPtot = -2059155.1389 BOND = 22263.7768 ANGLE = 58675.4658 DIHED = 77420.2782 1-4 NB = 25747.4162 1-4 EEL = 341002.8838 VDWAALS = 218328.9545 EELEC = -2802593.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 87244.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526559.8190 EKtot = 533363.7695 EPtot = -2059923.5885 BOND = 22196.3181 ANGLE = 58701.0430 DIHED = 77236.4132 1-4 NB = 25778.6851 1-4 EEL = 341114.0473 VDWAALS = 216792.0968 EELEC = -2801742.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 87245.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526558.3578 EKtot = 533167.7684 EPtot = -2059726.1262 BOND = 22156.6859 ANGLE = 58553.2907 DIHED = 77226.9166 1-4 NB = 25664.0041 1-4 EEL = 340787.6084 VDWAALS = 217533.4879 EELEC = -2801648.1198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 87246.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526555.2457 EKtot = 533228.6107 EPtot = -2059783.8564 BOND = 21886.9459 ANGLE = 58736.1349 DIHED = 77273.6234 1-4 NB = 25732.4571 1-4 EEL = 341037.3174 VDWAALS = 216878.7842 EELEC = -2801329.1192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 87247.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526555.7343 EKtot = 533432.4103 EPtot = -2059988.1446 BOND = 22046.4488 ANGLE = 58702.5846 DIHED = 77275.2599 1-4 NB = 25485.7771 1-4 EEL = 340837.1390 VDWAALS = 217808.3215 EELEC = -2802143.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 87248.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526552.8742 EKtot = 532575.8568 EPtot = -2059128.7310 BOND = 21958.3332 ANGLE = 58645.4608 DIHED = 77354.7382 1-4 NB = 25571.1335 1-4 EEL = 340993.9055 VDWAALS = 217249.6619 EELEC = -2800901.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 87249.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526553.4411 EKtot = 532595.1854 EPtot = -2059148.6265 BOND = 21996.8991 ANGLE = 58667.5815 DIHED = 77277.9805 1-4 NB = 25782.2831 1-4 EEL = 341103.0458 VDWAALS = 218218.6162 EELEC = -2802195.0325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 87250.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526559.3181 EKtot = 533846.3239 EPtot = -2060405.6419 BOND = 22254.9061 ANGLE = 58775.8902 DIHED = 77376.2938 1-4 NB = 25499.3192 1-4 EEL = 340665.2024 VDWAALS = 216926.2371 EELEC = -2801903.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 87251.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526561.1983 EKtot = 534095.4123 EPtot = -2060656.6106 BOND = 22236.3566 ANGLE = 58316.8305 DIHED = 77350.7128 1-4 NB = 25697.3263 1-4 EEL = 341220.4512 VDWAALS = 218003.2672 EELEC = -2803481.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 87252.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526559.4612 EKtot = 533386.5178 EPtot = -2059945.9790 BOND = 21967.7054 ANGLE = 57981.8969 DIHED = 77534.0799 1-4 NB = 25793.9093 1-4 EEL = 341082.9432 VDWAALS = 216663.1931 EELEC = -2800969.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 87253.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526553.3528 EKtot = 533183.5025 EPtot = -2059736.8553 BOND = 22177.8558 ANGLE = 58398.8705 DIHED = 77558.5666 1-4 NB = 25794.1650 1-4 EEL = 341016.6903 VDWAALS = 219166.8596 EELEC = -2803849.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 87254.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526557.5581 EKtot = 533331.4449 EPtot = -2059889.0030 BOND = 22215.4197 ANGLE = 58685.3669 DIHED = 77329.8596 1-4 NB = 25604.3445 1-4 EEL = 340827.4532 VDWAALS = 217554.7775 EELEC = -2802106.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 87255.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526559.9141 EKtot = 533450.9680 EPtot = -2060010.8821 BOND = 22138.1479 ANGLE = 58661.8202 DIHED = 77588.3174 1-4 NB = 25525.5863 1-4 EEL = 340993.7917 VDWAALS = 216998.3105 EELEC = -2801916.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 87256.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526561.1468 EKtot = 533402.2495 EPtot = -2059963.3963 BOND = 22330.1750 ANGLE = 58557.1522 DIHED = 77328.1349 1-4 NB = 25658.6156 1-4 EEL = 340939.9369 VDWAALS = 218325.2376 EELEC = -2803102.6484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 87257.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526557.2728 EKtot = 533001.3464 EPtot = -2059558.6192 BOND = 22140.4787 ANGLE = 58584.2249 DIHED = 77438.5981 1-4 NB = 25658.2045 1-4 EEL = 340989.7399 VDWAALS = 217091.0521 EELEC = -2801460.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 87258.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526563.4743 EKtot = 533787.6233 EPtot = -2060351.0976 BOND = 21799.5197 ANGLE = 58689.6745 DIHED = 77233.1544 1-4 NB = 25754.4433 1-4 EEL = 341270.7606 VDWAALS = 218029.3167 EELEC = -2803127.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 87259.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526563.5912 EKtot = 533017.8831 EPtot = -2059581.4743 BOND = 22027.3256 ANGLE = 58669.8996 DIHED = 77393.4578 1-4 NB = 25709.9736 1-4 EEL = 340861.5018 VDWAALS = 216551.0591 EELEC = -2800794.6918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 87260.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526559.4374 EKtot = 533257.4474 EPtot = -2059816.8847 BOND = 22235.5480 ANGLE = 58765.4666 DIHED = 77281.0476 1-4 NB = 25647.8719 1-4 EEL = 340841.7353 VDWAALS = 217204.9995 EELEC = -2801793.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 87261.000 TEMP(K) = 349.17 PRESS = 0.0 Etot = -1526556.9903 EKtot = 534130.9741 EPtot = -2060687.9644 BOND = 21956.7299 ANGLE = 58604.2895 DIHED = 77295.7587 1-4 NB = 25698.9257 1-4 EEL = 341099.7861 VDWAALS = 218009.2330 EELEC = -2803352.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 87262.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526551.7833 EKtot = 533154.9455 EPtot = -2059706.7288 BOND = 22081.0857 ANGLE = 58484.6759 DIHED = 77406.0178 1-4 NB = 25641.7846 1-4 EEL = 341161.4947 VDWAALS = 215973.8096 EELEC = -2800455.5971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 87263.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526553.4634 EKtot = 533621.2781 EPtot = -2060174.7415 BOND = 22094.5923 ANGLE = 58288.7710 DIHED = 77249.1617 1-4 NB = 25715.8467 1-4 EEL = 340892.6306 VDWAALS = 217427.2450 EELEC = -2801842.9887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 87264.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526547.8908 EKtot = 532109.0936 EPtot = -2058656.9844 BOND = 22243.9230 ANGLE = 58697.7436 DIHED = 77422.1025 1-4 NB = 25591.5659 1-4 EEL = 340929.8691 VDWAALS = 217024.6850 EELEC = -2800566.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 87265.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526558.8308 EKtot = 533115.0225 EPtot = -2059673.8533 BOND = 22110.1029 ANGLE = 58735.0760 DIHED = 77311.6332 1-4 NB = 25694.0265 1-4 EEL = 340714.6114 VDWAALS = 217946.3671 EELEC = -2802185.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 87266.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526553.4077 EKtot = 533233.5565 EPtot = -2059786.9642 BOND = 21996.0372 ANGLE = 58751.2651 DIHED = 77448.1641 1-4 NB = 25596.5315 1-4 EEL = 340753.5869 VDWAALS = 217688.9848 EELEC = -2802021.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 87267.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526560.2554 EKtot = 532655.7913 EPtot = -2059216.0467 BOND = 22285.5790 ANGLE = 58443.1590 DIHED = 77420.6188 1-4 NB = 25754.5158 1-4 EEL = 340975.6224 VDWAALS = 217260.1294 EELEC = -2801355.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 87268.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526561.1801 EKtot = 532892.8254 EPtot = -2059454.0055 BOND = 21957.1186 ANGLE = 58957.8723 DIHED = 77543.4034 1-4 NB = 25593.7221 1-4 EEL = 340898.0225 VDWAALS = 217455.1190 EELEC = -2801859.2635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 87269.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526557.9312 EKtot = 533240.3208 EPtot = -2059798.2520 BOND = 22167.7830 ANGLE = 58419.7008 DIHED = 77437.7170 1-4 NB = 25629.1109 1-4 EEL = 340822.2408 VDWAALS = 217301.7405 EELEC = -2801576.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 87270.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526560.4799 EKtot = 532980.9841 EPtot = -2059541.4640 BOND = 22152.5172 ANGLE = 58708.1761 DIHED = 77376.9759 1-4 NB = 25669.9881 1-4 EEL = 340924.2871 VDWAALS = 215464.0104 EELEC = -2799837.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 87271.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526554.4222 EKtot = 532400.8078 EPtot = -2058955.2300 BOND = 22150.8608 ANGLE = 58670.0464 DIHED = 77402.4127 1-4 NB = 25759.6481 1-4 EEL = 341014.1739 VDWAALS = 216395.8422 EELEC = -2800348.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 87272.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526560.4707 EKtot = 533413.1961 EPtot = -2059973.6668 BOND = 22053.6966 ANGLE = 58598.3460 DIHED = 77346.7081 1-4 NB = 25563.0853 1-4 EEL = 340659.4424 VDWAALS = 217988.4543 EELEC = -2802183.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 87273.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526563.1940 EKtot = 533500.4918 EPtot = -2060063.6859 BOND = 22114.2835 ANGLE = 58660.1711 DIHED = 77575.5302 1-4 NB = 25638.3612 1-4 EEL = 340670.4633 VDWAALS = 217981.3589 EELEC = -2802703.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 87274.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526560.0661 EKtot = 533013.4337 EPtot = -2059573.4997 BOND = 21895.8895 ANGLE = 58832.7464 DIHED = 77351.6163 1-4 NB = 25727.9318 1-4 EEL = 341214.7544 VDWAALS = 216270.8444 EELEC = -2800867.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 87275.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526559.0205 EKtot = 533209.5818 EPtot = -2059768.6023 BOND = 22161.6675 ANGLE = 58665.0386 DIHED = 77490.9285 1-4 NB = 25547.2293 1-4 EEL = 340849.0567 VDWAALS = 216848.4666 EELEC = -2801330.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 87276.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526562.1987 EKtot = 533139.5295 EPtot = -2059701.7283 BOND = 21817.8021 ANGLE = 58684.6317 DIHED = 77462.2995 1-4 NB = 25622.8389 1-4 EEL = 340932.1141 VDWAALS = 217699.1483 EELEC = -2801920.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 87277.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526559.1257 EKtot = 533913.0897 EPtot = -2060472.2154 BOND = 22113.4452 ANGLE = 58656.7408 DIHED = 77500.1188 1-4 NB = 25753.9351 1-4 EEL = 340726.4344 VDWAALS = 218606.9776 EELEC = -2803829.8673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 87278.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526559.7093 EKtot = 533960.3545 EPtot = -2060520.0638 BOND = 22211.6331 ANGLE = 58031.3560 DIHED = 77257.0014 1-4 NB = 25679.3453 1-4 EEL = 340876.3341 VDWAALS = 217867.6075 EELEC = -2802443.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 87279.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526557.6643 EKtot = 533301.2170 EPtot = -2059858.8814 BOND = 21897.3902 ANGLE = 58513.0264 DIHED = 77510.9065 1-4 NB = 25683.4705 1-4 EEL = 340996.2846 VDWAALS = 217943.3944 EELEC = -2802403.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 87280.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526562.1964 EKtot = 533644.9292 EPtot = -2060207.1256 BOND = 22002.9318 ANGLE = 58579.4201 DIHED = 77376.5319 1-4 NB = 25547.1786 1-4 EEL = 341136.7580 VDWAALS = 216207.3346 EELEC = -2801057.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 87281.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526557.2220 EKtot = 532978.1456 EPtot = -2059535.3675 BOND = 22014.2609 ANGLE = 58745.9315 DIHED = 77335.6969 1-4 NB = 25627.0004 1-4 EEL = 340750.0137 VDWAALS = 216978.2696 EELEC = -2800986.5405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 87282.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526558.6762 EKtot = 533140.4996 EPtot = -2059699.1758 BOND = 22017.2639 ANGLE = 58656.1875 DIHED = 77270.4883 1-4 NB = 25654.0999 1-4 EEL = 340788.7069 VDWAALS = 215744.1027 EELEC = -2799830.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 87283.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526553.8294 EKtot = 533026.1954 EPtot = -2059580.0248 BOND = 21994.9834 ANGLE = 58576.0212 DIHED = 77224.6873 1-4 NB = 25521.5255 1-4 EEL = 340806.0903 VDWAALS = 216760.7541 EELEC = -2800464.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 87284.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526552.4301 EKtot = 533263.1671 EPtot = -2059815.5972 BOND = 22131.1808 ANGLE = 58433.6493 DIHED = 77458.1678 1-4 NB = 25715.2281 1-4 EEL = 340660.2831 VDWAALS = 216737.0357 EELEC = -2800951.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 87285.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526556.4856 EKtot = 533185.4032 EPtot = -2059741.8888 BOND = 22201.1438 ANGLE = 58433.2161 DIHED = 77261.0957 1-4 NB = 25505.1435 1-4 EEL = 340929.5403 VDWAALS = 217688.1959 EELEC = -2801760.2242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 87286.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526556.3728 EKtot = 533564.3323 EPtot = -2060120.7051 BOND = 21813.7622 ANGLE = 58514.8751 DIHED = 77306.3508 1-4 NB = 25620.7203 1-4 EEL = 341067.5359 VDWAALS = 217385.6236 EELEC = -2801829.5730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 87287.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526551.0019 EKtot = 532353.5339 EPtot = -2058904.5358 BOND = 22157.4146 ANGLE = 58845.8777 DIHED = 77245.7095 1-4 NB = 25796.3203 1-4 EEL = 341125.5603 VDWAALS = 216801.0537 EELEC = -2800876.4718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 87288.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526556.1467 EKtot = 533022.4102 EPtot = -2059578.5569 BOND = 22095.4128 ANGLE = 58486.4765 DIHED = 77238.0202 1-4 NB = 25697.3337 1-4 EEL = 340983.4367 VDWAALS = 218164.1606 EELEC = -2802243.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 87289.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526556.1320 EKtot = 532887.1252 EPtot = -2059443.2573 BOND = 22116.2578 ANGLE = 58348.1647 DIHED = 77255.8873 1-4 NB = 25658.8602 1-4 EEL = 340974.2134 VDWAALS = 216638.9358 EELEC = -2800435.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 87290.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526553.0678 EKtot = 533563.3217 EPtot = -2060116.3895 BOND = 21799.7413 ANGLE = 58466.7746 DIHED = 77281.1891 1-4 NB = 25685.3902 1-4 EEL = 341247.6672 VDWAALS = 216297.9426 EELEC = -2800895.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 87291.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526552.1133 EKtot = 533451.4065 EPtot = -2060003.5198 BOND = 22216.8983 ANGLE = 58540.3932 DIHED = 77433.8946 1-4 NB = 25523.0411 1-4 EEL = 340639.7322 VDWAALS = 215470.8204 EELEC = -2799828.2996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 87292.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526553.4232 EKtot = 533172.0602 EPtot = -2059725.4834 BOND = 22050.7141 ANGLE = 58448.9946 DIHED = 77478.3980 1-4 NB = 25658.7472 1-4 EEL = 340768.0166 VDWAALS = 216325.8369 EELEC = -2800456.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 87293.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526547.2512 EKtot = 532855.6594 EPtot = -2059402.9106 BOND = 21946.0014 ANGLE = 58816.2386 DIHED = 77463.5787 1-4 NB = 25584.2435 1-4 EEL = 340820.7266 VDWAALS = 216548.7108 EELEC = -2800582.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 87294.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526546.0052 EKtot = 532709.9328 EPtot = -2059255.9380 BOND = 22033.0066 ANGLE = 58646.1134 DIHED = 77276.8480 1-4 NB = 25673.3086 1-4 EEL = 341125.5925 VDWAALS = 216919.1687 EELEC = -2800929.9757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 87295.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526554.6098 EKtot = 532753.8991 EPtot = -2059308.5090 BOND = 22062.6211 ANGLE = 58357.6692 DIHED = 77238.3589 1-4 NB = 25711.7001 1-4 EEL = 341012.7858 VDWAALS = 219608.2014 EELEC = -2803299.8455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 87296.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526554.2972 EKtot = 532625.3262 EPtot = -2059179.6234 BOND = 22090.4268 ANGLE = 58485.1573 DIHED = 77394.8567 1-4 NB = 25641.8610 1-4 EEL = 340680.5296 VDWAALS = 219120.3250 EELEC = -2802592.7799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 87297.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526557.4910 EKtot = 533759.5345 EPtot = -2060317.0255 BOND = 21957.6559 ANGLE = 58306.3681 DIHED = 77279.8039 1-4 NB = 25740.8787 1-4 EEL = 341001.1133 VDWAALS = 217430.6420 EELEC = -2802033.4874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 87298.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526554.2087 EKtot = 532851.4754 EPtot = -2059405.6840 BOND = 22059.5421 ANGLE = 58527.7643 DIHED = 77268.4431 1-4 NB = 25634.7679 1-4 EEL = 340979.0026 VDWAALS = 216752.9394 EELEC = -2800628.1434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 87299.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526555.7496 EKtot = 532998.7762 EPtot = -2059554.5258 BOND = 21949.2695 ANGLE = 58334.7620 DIHED = 77192.5261 1-4 NB = 25846.2586 1-4 EEL = 341100.5073 VDWAALS = 216949.7520 EELEC = -2800927.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 87300.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526554.7237 EKtot = 532889.5956 EPtot = -2059444.3193 BOND = 22055.0428 ANGLE = 58537.4160 DIHED = 77385.0513 1-4 NB = 25643.7871 1-4 EEL = 340744.5230 VDWAALS = 217032.4914 EELEC = -2800842.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 87301.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526550.5093 EKtot = 532576.0849 EPtot = -2059126.5943 BOND = 22198.5262 ANGLE = 58704.8292 DIHED = 77164.8030 1-4 NB = 25611.6385 1-4 EEL = 340964.5371 VDWAALS = 216892.8579 EELEC = -2800663.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 87302.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526551.1334 EKtot = 532430.3295 EPtot = -2058981.4630 BOND = 22080.2678 ANGLE = 58592.2948 DIHED = 77253.1189 1-4 NB = 25594.3096 1-4 EEL = 340798.0067 VDWAALS = 217855.9048 EELEC = -2801155.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 87303.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526559.7350 EKtot = 533192.7484 EPtot = -2059752.4834 BOND = 21972.2015 ANGLE = 58384.7050 DIHED = 77295.4444 1-4 NB = 25733.9530 1-4 EEL = 341214.6255 VDWAALS = 216017.1487 EELEC = -2800370.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 87304.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526551.8849 EKtot = 532991.7327 EPtot = -2059543.6176 BOND = 22220.1662 ANGLE = 58497.7509 DIHED = 77270.3828 1-4 NB = 25740.0216 1-4 EEL = 341080.8274 VDWAALS = 217040.4302 EELEC = -2801393.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 87305.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526553.7462 EKtot = 533436.7253 EPtot = -2059990.4715 BOND = 22244.9066 ANGLE = 58592.4761 DIHED = 77351.5924 1-4 NB = 25647.4492 1-4 EEL = 340934.0837 VDWAALS = 216894.9072 EELEC = -2801655.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 87306.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526558.8302 EKtot = 533153.4148 EPtot = -2059712.2449 BOND = 21878.4113 ANGLE = 58809.8890 DIHED = 77419.3964 1-4 NB = 25494.3839 1-4 EEL = 340598.9089 VDWAALS = 218237.6821 EELEC = -2802150.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 87307.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526555.8256 EKtot = 533212.8192 EPtot = -2059768.6448 BOND = 22151.4455 ANGLE = 58717.8442 DIHED = 77228.6466 1-4 NB = 25741.3259 1-4 EEL = 340579.4048 VDWAALS = 217026.5936 EELEC = -2801213.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 87308.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526552.4271 EKtot = 533157.3185 EPtot = -2059709.7456 BOND = 21914.0683 ANGLE = 58660.8847 DIHED = 77459.0071 1-4 NB = 25656.7358 1-4 EEL = 341117.0035 VDWAALS = 217039.6010 EELEC = -2801557.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 87309.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526556.4909 EKtot = 533152.6208 EPtot = -2059709.1117 BOND = 22118.6632 ANGLE = 58301.2785 DIHED = 77376.7134 1-4 NB = 25762.8379 1-4 EEL = 341264.5699 VDWAALS = 216655.4375 EELEC = -2801188.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 87310.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526549.6716 EKtot = 532375.3890 EPtot = -2058925.0606 BOND = 22142.5225 ANGLE = 58806.6031 DIHED = 77340.5710 1-4 NB = 25741.9320 1-4 EEL = 340767.2067 VDWAALS = 216195.3238 EELEC = -2799919.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 87311.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526555.0584 EKtot = 533149.1232 EPtot = -2059704.1816 BOND = 21967.0215 ANGLE = 58956.9480 DIHED = 77334.9745 1-4 NB = 25552.1996 1-4 EEL = 340917.5300 VDWAALS = 216806.4634 EELEC = -2801239.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 87312.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526549.4030 EKtot = 532538.4342 EPtot = -2059087.8371 BOND = 21993.7197 ANGLE = 59051.5481 DIHED = 77394.3543 1-4 NB = 25462.2755 1-4 EEL = 340905.3872 VDWAALS = 218009.1944 EELEC = -2801904.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 87313.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526550.7666 EKtot = 532710.1114 EPtot = -2059260.8781 BOND = 22178.5565 ANGLE = 58759.2243 DIHED = 77272.8764 1-4 NB = 25729.0255 1-4 EEL = 341113.5111 VDWAALS = 216095.1801 EELEC = -2800409.2520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 87314.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526555.4795 EKtot = 532629.6833 EPtot = -2059185.1628 BOND = 21973.3253 ANGLE = 58637.1292 DIHED = 77542.0178 1-4 NB = 25616.8191 1-4 EEL = 340963.6264 VDWAALS = 217970.9449 EELEC = -2801889.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 87315.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526559.4881 EKtot = 532720.7873 EPtot = -2059280.2754 BOND = 22220.5970 ANGLE = 58516.5442 DIHED = 77548.9924 1-4 NB = 25645.6712 1-4 EEL = 340875.5202 VDWAALS = 216555.9771 EELEC = -2800643.5775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 87316.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526557.9332 EKtot = 533319.2522 EPtot = -2059877.1854 BOND = 21870.5796 ANGLE = 58088.0537 DIHED = 77381.1573 1-4 NB = 25794.3686 1-4 EEL = 341364.2949 VDWAALS = 217805.4833 EELEC = -2802181.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 87317.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526559.4062 EKtot = 533420.1379 EPtot = -2059979.5441 BOND = 21865.0571 ANGLE = 58459.5572 DIHED = 77383.1040 1-4 NB = 25686.9671 1-4 EEL = 340973.3045 VDWAALS = 216883.7606 EELEC = -2801231.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 87318.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526558.4990 EKtot = 533474.2193 EPtot = -2060032.7183 BOND = 21817.4360 ANGLE = 58585.4280 DIHED = 77216.4149 1-4 NB = 25818.9242 1-4 EEL = 341069.2335 VDWAALS = 216914.7693 EELEC = -2801454.9242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 87319.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526555.1817 EKtot = 533015.8185 EPtot = -2059571.0002 BOND = 22168.7811 ANGLE = 58779.5908 DIHED = 77506.9008 1-4 NB = 25624.3390 1-4 EEL = 341145.7774 VDWAALS = 217887.6461 EELEC = -2802684.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 87320.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526556.3250 EKtot = 533125.9305 EPtot = -2059682.2555 BOND = 22019.9349 ANGLE = 58818.0405 DIHED = 77375.7708 1-4 NB = 25652.7739 1-4 EEL = 341085.4326 VDWAALS = 217297.0603 EELEC = -2801931.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 87321.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526555.7870 EKtot = 533382.5952 EPtot = -2059938.3822 BOND = 22032.5709 ANGLE = 58657.8550 DIHED = 77347.0850 1-4 NB = 25631.9537 1-4 EEL = 340851.1038 VDWAALS = 216376.0696 EELEC = -2800835.0203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 87322.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526557.9541 EKtot = 533202.5419 EPtot = -2059760.4961 BOND = 22068.3827 ANGLE = 58443.0865 DIHED = 77647.2034 1-4 NB = 25584.2526 1-4 EEL = 341091.8250 VDWAALS = 217547.3155 EELEC = -2802142.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 87323.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526560.3127 EKtot = 533640.7240 EPtot = -2060201.0367 BOND = 22167.8056 ANGLE = 58495.9292 DIHED = 77482.4401 1-4 NB = 25613.1447 1-4 EEL = 340856.8821 VDWAALS = 215881.6991 EELEC = -2800698.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 87324.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526564.0546 EKtot = 532693.8067 EPtot = -2059257.8614 BOND = 21952.9180 ANGLE = 58681.0370 DIHED = 77402.1837 1-4 NB = 25710.8984 1-4 EEL = 341073.5933 VDWAALS = 216135.2928 EELEC = -2800213.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 87325.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526563.0139 EKtot = 532471.8711 EPtot = -2059034.8850 BOND = 22075.0842 ANGLE = 58724.7807 DIHED = 77280.1967 1-4 NB = 25636.0270 1-4 EEL = 341209.3400 VDWAALS = 216019.6407 EELEC = -2799979.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 87326.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526553.8503 EKtot = 533441.6148 EPtot = -2059995.4651 BOND = 22109.7503 ANGLE = 58930.5426 DIHED = 77383.3037 1-4 NB = 25520.9274 1-4 EEL = 340836.1987 VDWAALS = 218571.6039 EELEC = -2803347.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 87327.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526556.3830 EKtot = 532452.7460 EPtot = -2059009.1290 BOND = 22082.1178 ANGLE = 58863.6417 DIHED = 77462.9290 1-4 NB = 25632.6384 1-4 EEL = 340978.2548 VDWAALS = 217809.6964 EELEC = -2801838.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 87328.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526555.8792 EKtot = 533049.6547 EPtot = -2059605.5338 BOND = 22301.7681 ANGLE = 58745.8264 DIHED = 77397.0481 1-4 NB = 25638.7934 1-4 EEL = 340980.0786 VDWAALS = 219212.2572 EELEC = -2803881.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 87329.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526553.3255 EKtot = 532707.9531 EPtot = -2059261.2786 BOND = 22173.5791 ANGLE = 58842.0526 DIHED = 77408.0418 1-4 NB = 25722.7689 1-4 EEL = 341099.4011 VDWAALS = 216602.6384 EELEC = -2801109.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 87330.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526553.6432 EKtot = 533084.0696 EPtot = -2059637.7128 BOND = 22011.2923 ANGLE = 59092.1223 DIHED = 77342.1613 1-4 NB = 25703.1734 1-4 EEL = 340992.1806 VDWAALS = 216396.3546 EELEC = -2801174.9973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 87331.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526554.8546 EKtot = 533191.3587 EPtot = -2059746.2133 BOND = 22062.6358 ANGLE = 58500.9995 DIHED = 77315.4870 1-4 NB = 25670.0114 1-4 EEL = 340943.6838 VDWAALS = 217432.5608 EELEC = -2801671.5915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 87332.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526554.8386 EKtot = 533223.5940 EPtot = -2059778.4326 BOND = 22337.3088 ANGLE = 58721.8210 DIHED = 77337.9268 1-4 NB = 25556.4713 1-4 EEL = 340681.6138 VDWAALS = 217618.1424 EELEC = -2802031.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 87333.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526551.5762 EKtot = 533207.4327 EPtot = -2059759.0089 BOND = 22050.8844 ANGLE = 58893.3679 DIHED = 77395.5774 1-4 NB = 25682.2520 1-4 EEL = 341053.7321 VDWAALS = 216542.0109 EELEC = -2801376.8335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 87334.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526554.4289 EKtot = 533993.9341 EPtot = -2060548.3630 BOND = 22048.0587 ANGLE = 58869.5983 DIHED = 77122.1197 1-4 NB = 25631.1864 1-4 EEL = 341211.8953 VDWAALS = 217022.8583 EELEC = -2802454.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 87335.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526555.9574 EKtot = 533680.8554 EPtot = -2060236.8128 BOND = 21974.8282 ANGLE = 58878.7206 DIHED = 77258.3769 1-4 NB = 25696.9850 1-4 EEL = 341108.4898 VDWAALS = 217489.4386 EELEC = -2802643.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 87336.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526557.1473 EKtot = 533190.9282 EPtot = -2059748.0755 BOND = 21987.4194 ANGLE = 58648.7180 DIHED = 77355.3394 1-4 NB = 25724.4050 1-4 EEL = 341244.5982 VDWAALS = 217960.3432 EELEC = -2802668.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 87337.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526564.2538 EKtot = 533243.3686 EPtot = -2059807.6224 BOND = 22059.8315 ANGLE = 58778.5323 DIHED = 77436.1994 1-4 NB = 25560.1027 1-4 EEL = 340828.5629 VDWAALS = 216504.4681 EELEC = -2800975.3194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 87338.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526555.9668 EKtot = 532833.2637 EPtot = -2059389.2306 BOND = 22083.9002 ANGLE = 58557.8547 DIHED = 77396.9664 1-4 NB = 25596.9599 1-4 EEL = 340795.8381 VDWAALS = 217206.2740 EELEC = -2801027.0239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 87339.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526551.0610 EKtot = 533345.1102 EPtot = -2059896.1712 BOND = 22080.1896 ANGLE = 58464.5516 DIHED = 77404.6440 1-4 NB = 25675.6733 1-4 EEL = 340896.4900 VDWAALS = 219025.1253 EELEC = -2803442.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 87340.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526551.1600 EKtot = 532968.7697 EPtot = -2059519.9297 BOND = 22087.4209 ANGLE = 58540.7629 DIHED = 77266.3661 1-4 NB = 25616.8374 1-4 EEL = 341042.5714 VDWAALS = 217587.9291 EELEC = -2801661.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 87341.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526562.1424 EKtot = 533850.4297 EPtot = -2060412.5721 BOND = 21984.2509 ANGLE = 58332.5136 DIHED = 77333.1559 1-4 NB = 25773.2609 1-4 EEL = 341056.1391 VDWAALS = 216079.9106 EELEC = -2800971.8031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 87342.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526559.2533 EKtot = 532452.4543 EPtot = -2059011.7075 BOND = 22079.9743 ANGLE = 58520.2469 DIHED = 77395.6852 1-4 NB = 25774.0953 1-4 EEL = 341078.7565 VDWAALS = 216469.1443 EELEC = -2800329.6102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 87343.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526553.8814 EKtot = 533334.5899 EPtot = -2059888.4713 BOND = 22248.9521 ANGLE = 58472.5561 DIHED = 77479.2360 1-4 NB = 25677.3372 1-4 EEL = 340854.4933 VDWAALS = 216853.1906 EELEC = -2801474.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 87344.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526549.4326 EKtot = 532202.7151 EPtot = -2058752.1477 BOND = 22023.5786 ANGLE = 58898.1284 DIHED = 77304.4175 1-4 NB = 25732.9468 1-4 EEL = 340666.9776 VDWAALS = 215961.4166 EELEC = -2799339.6132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 87345.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526558.0210 EKtot = 533355.2293 EPtot = -2059913.2503 BOND = 22188.3438 ANGLE = 58469.2565 DIHED = 77494.0848 1-4 NB = 25508.2934 1-4 EEL = 340803.3296 VDWAALS = 218042.3745 EELEC = -2802418.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 87346.000 TEMP(K) = 349.35 PRESS = 0.0 Etot = -1526552.5067 EKtot = 534415.4318 EPtot = -2060967.9385 BOND = 22209.7279 ANGLE = 58739.8883 DIHED = 77302.8487 1-4 NB = 25625.1793 1-4 EEL = 341096.1317 VDWAALS = 217390.3843 EELEC = -2803332.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 87347.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526555.1007 EKtot = 533224.4463 EPtot = -2059779.5470 BOND = 22044.2489 ANGLE = 58577.1291 DIHED = 77349.0006 1-4 NB = 25725.8798 1-4 EEL = 340910.8146 VDWAALS = 216948.4222 EELEC = -2801335.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 87348.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526556.6566 EKtot = 533228.9849 EPtot = -2059785.6415 BOND = 22092.2037 ANGLE = 58625.7631 DIHED = 77327.4933 1-4 NB = 25785.2270 1-4 EEL = 340967.9089 VDWAALS = 215975.4896 EELEC = -2800559.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 87349.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526558.0130 EKtot = 533593.6294 EPtot = -2060151.6424 BOND = 22205.0511 ANGLE = 58579.7080 DIHED = 77518.7769 1-4 NB = 25737.0493 1-4 EEL = 340893.1932 VDWAALS = 217650.6969 EELEC = -2802736.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 87350.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526554.1297 EKtot = 532195.0749 EPtot = -2058749.2045 BOND = 22283.8078 ANGLE = 58750.5491 DIHED = 77381.6754 1-4 NB = 25634.3999 1-4 EEL = 340914.2905 VDWAALS = 218199.1710 EELEC = -2801913.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 87351.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526560.2033 EKtot = 533737.2441 EPtot = -2060297.4474 BOND = 22172.1533 ANGLE = 58717.7242 DIHED = 77371.4797 1-4 NB = 25670.7854 1-4 EEL = 341156.3119 VDWAALS = 216972.1347 EELEC = -2802358.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 87352.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526556.8904 EKtot = 532945.6090 EPtot = -2059502.4994 BOND = 22082.2489 ANGLE = 58565.5052 DIHED = 77535.7369 1-4 NB = 25595.7448 1-4 EEL = 341117.5984 VDWAALS = 216581.4449 EELEC = -2800980.7786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 87353.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526548.4131 EKtot = 532800.1375 EPtot = -2059348.5506 BOND = 22107.1224 ANGLE = 58919.0474 DIHED = 77349.4981 1-4 NB = 25671.9991 1-4 EEL = 340855.5764 VDWAALS = 217447.7651 EELEC = -2801699.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 87354.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526556.3814 EKtot = 533168.3831 EPtot = -2059724.7644 BOND = 22236.2127 ANGLE = 58369.9068 DIHED = 77379.3666 1-4 NB = 25685.3184 1-4 EEL = 341048.4471 VDWAALS = 217204.9702 EELEC = -2801648.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 87355.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526556.6403 EKtot = 533693.7304 EPtot = -2060250.3707 BOND = 22330.4298 ANGLE = 58043.0535 DIHED = 77277.2934 1-4 NB = 25629.8036 1-4 EEL = 341250.4217 VDWAALS = 216871.5450 EELEC = -2801652.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 87356.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526552.3253 EKtot = 533239.6187 EPtot = -2059791.9440 BOND = 22031.7301 ANGLE = 58623.7769 DIHED = 77098.4452 1-4 NB = 25697.7958 1-4 EEL = 341159.1377 VDWAALS = 218958.0559 EELEC = -2803360.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 87357.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526554.0404 EKtot = 533670.1655 EPtot = -2060224.2058 BOND = 22147.9613 ANGLE = 58558.4461 DIHED = 77414.2316 1-4 NB = 25594.7655 1-4 EEL = 341080.9874 VDWAALS = 216453.0103 EELEC = -2801473.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 87358.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526558.1038 EKtot = 532645.5619 EPtot = -2059203.6658 BOND = 21907.2296 ANGLE = 58755.0268 DIHED = 77455.3475 1-4 NB = 25726.0367 1-4 EEL = 341127.2791 VDWAALS = 218865.5181 EELEC = -2803040.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 87359.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526559.2165 EKtot = 533103.4322 EPtot = -2059662.6487 BOND = 22114.3515 ANGLE = 58807.8538 DIHED = 77396.3092 1-4 NB = 25657.2075 1-4 EEL = 340842.6901 VDWAALS = 217456.4218 EELEC = -2801937.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 87360.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526557.6386 EKtot = 532695.0109 EPtot = -2059252.6496 BOND = 22169.3345 ANGLE = 59078.2014 DIHED = 77249.0217 1-4 NB = 25652.3267 1-4 EEL = 341203.1484 VDWAALS = 216011.6115 EELEC = -2800616.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 87361.000 TEMP(K) = 349.17 PRESS = 0.0 Etot = -1526558.8313 EKtot = 534136.3586 EPtot = -2060695.1899 BOND = 22195.8319 ANGLE = 58652.8036 DIHED = 77228.4415 1-4 NB = 25410.2523 1-4 EEL = 341066.3207 VDWAALS = 217494.5158 EELEC = -2802743.3557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 87362.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526551.4263 EKtot = 533799.1042 EPtot = -2060350.5305 BOND = 22165.5510 ANGLE = 58940.1288 DIHED = 77452.2719 1-4 NB = 25673.0533 1-4 EEL = 341031.3067 VDWAALS = 218904.4744 EELEC = -2804517.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 87363.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526556.2516 EKtot = 532977.5685 EPtot = -2059533.8200 BOND = 21955.4672 ANGLE = 58427.5237 DIHED = 77501.3224 1-4 NB = 25570.3984 1-4 EEL = 341037.5532 VDWAALS = 217486.5835 EELEC = -2801512.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 87364.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526554.1164 EKtot = 532943.7584 EPtot = -2059497.8748 BOND = 22298.1403 ANGLE = 58817.0279 DIHED = 77365.7785 1-4 NB = 25589.6397 1-4 EEL = 340819.4750 VDWAALS = 217767.8971 EELEC = -2802155.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 87365.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526544.6859 EKtot = 533158.0900 EPtot = -2059702.7760 BOND = 22316.9646 ANGLE = 58940.2108 DIHED = 77281.0974 1-4 NB = 25625.0140 1-4 EEL = 341093.2688 VDWAALS = 217451.7778 EELEC = -2802411.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 87366.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526551.5090 EKtot = 532977.7027 EPtot = -2059529.2117 BOND = 21963.6686 ANGLE = 58605.0273 DIHED = 77462.2430 1-4 NB = 25748.1991 1-4 EEL = 340996.9260 VDWAALS = 217374.2643 EELEC = -2801679.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 87367.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526551.8611 EKtot = 533158.9996 EPtot = -2059710.8607 BOND = 22054.5202 ANGLE = 58646.4072 DIHED = 77247.0416 1-4 NB = 25695.6487 1-4 EEL = 341294.0792 VDWAALS = 217015.5100 EELEC = -2801664.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 87368.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526559.3638 EKtot = 533622.0791 EPtot = -2060181.4429 BOND = 22190.7717 ANGLE = 58436.4365 DIHED = 77357.7445 1-4 NB = 25654.3079 1-4 EEL = 340854.4263 VDWAALS = 217281.4189 EELEC = -2801956.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 87369.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526557.9663 EKtot = 533369.6453 EPtot = -2059927.6115 BOND = 21987.8815 ANGLE = 58454.9052 DIHED = 77270.2522 1-4 NB = 25637.9521 1-4 EEL = 341192.5089 VDWAALS = 216450.5787 EELEC = -2800921.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 87370.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526555.8371 EKtot = 533079.8738 EPtot = -2059635.7110 BOND = 22185.6219 ANGLE = 58449.9610 DIHED = 77226.5444 1-4 NB = 25685.6068 1-4 EEL = 340862.7219 VDWAALS = 217063.0737 EELEC = -2801109.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 87371.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526550.3578 EKtot = 532071.1321 EPtot = -2058621.4900 BOND = 22029.1776 ANGLE = 58746.4345 DIHED = 77334.1204 1-4 NB = 25607.5444 1-4 EEL = 341017.4940 VDWAALS = 217305.1390 EELEC = -2800661.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 87372.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526553.7061 EKtot = 532468.2109 EPtot = -2059021.9170 BOND = 22168.9567 ANGLE = 58706.1665 DIHED = 77392.2472 1-4 NB = 25576.2952 1-4 EEL = 341008.4190 VDWAALS = 217556.2894 EELEC = -2801430.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 87373.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526559.4047 EKtot = 532857.4620 EPtot = -2059416.8667 BOND = 22097.2443 ANGLE = 58457.3333 DIHED = 77471.0890 1-4 NB = 25578.2172 1-4 EEL = 341174.8290 VDWAALS = 217724.2133 EELEC = -2801919.7927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 87374.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526555.9060 EKtot = 532215.2597 EPtot = -2058771.1656 BOND = 21998.4616 ANGLE = 58495.7652 DIHED = 77552.1308 1-4 NB = 25684.5274 1-4 EEL = 341068.3383 VDWAALS = 217123.5210 EELEC = -2800693.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 87375.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526550.3424 EKtot = 532681.8727 EPtot = -2059232.2151 BOND = 22260.9320 ANGLE = 58703.8569 DIHED = 77491.1772 1-4 NB = 25629.6106 1-4 EEL = 341067.5108 VDWAALS = 217556.7036 EELEC = -2801942.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 87376.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526555.1006 EKtot = 533255.5855 EPtot = -2059810.6861 BOND = 22132.3701 ANGLE = 59070.3497 DIHED = 77223.9211 1-4 NB = 25582.6614 1-4 EEL = 341047.2106 VDWAALS = 217699.3923 EELEC = -2802566.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 87377.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526561.3705 EKtot = 533549.6478 EPtot = -2060111.0183 BOND = 21977.2313 ANGLE = 58601.0704 DIHED = 77388.2257 1-4 NB = 25697.0956 1-4 EEL = 340976.1750 VDWAALS = 218839.3016 EELEC = -2803590.1178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 87378.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526562.0611 EKtot = 533200.7769 EPtot = -2059762.8380 BOND = 22059.9546 ANGLE = 58561.5710 DIHED = 77336.2962 1-4 NB = 25592.4512 1-4 EEL = 340988.1727 VDWAALS = 217617.9949 EELEC = -2801919.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 87379.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526554.1630 EKtot = 532568.7625 EPtot = -2059122.9255 BOND = 22104.1838 ANGLE = 58552.7166 DIHED = 77455.8341 1-4 NB = 25618.4120 1-4 EEL = 341018.0333 VDWAALS = 217527.7558 EELEC = -2801399.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 87380.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1526553.5501 EKtot = 534100.2460 EPtot = -2060653.7961 BOND = 22062.8062 ANGLE = 58543.8884 DIHED = 77477.6100 1-4 NB = 25647.7237 1-4 EEL = 341144.9828 VDWAALS = 218070.0132 EELEC = -2803600.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 87381.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526552.6023 EKtot = 532896.4983 EPtot = -2059449.1006 BOND = 22039.0065 ANGLE = 58614.2799 DIHED = 77251.9455 1-4 NB = 25669.5780 1-4 EEL = 341024.7332 VDWAALS = 216627.4874 EELEC = -2800676.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 87382.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526555.8759 EKtot = 533718.2754 EPtot = -2060274.1512 BOND = 22123.8039 ANGLE = 58597.0779 DIHED = 77237.8094 1-4 NB = 25522.7804 1-4 EEL = 341249.6447 VDWAALS = 216592.9175 EELEC = -2801598.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 87383.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526554.4740 EKtot = 533142.9965 EPtot = -2059697.4706 BOND = 22133.1026 ANGLE = 58872.2426 DIHED = 77397.9520 1-4 NB = 25534.6392 1-4 EEL = 340896.7177 VDWAALS = 217429.3429 EELEC = -2801961.4677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 87384.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526560.0363 EKtot = 532896.5224 EPtot = -2059456.5587 BOND = 22099.6271 ANGLE = 58596.9538 DIHED = 77223.3714 1-4 NB = 25669.6978 1-4 EEL = 341034.7027 VDWAALS = 216757.2794 EELEC = -2800838.1910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 87385.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526557.2066 EKtot = 533666.4270 EPtot = -2060223.6336 BOND = 22121.5621 ANGLE = 58603.0696 DIHED = 77338.8389 1-4 NB = 25599.0373 1-4 EEL = 340904.7702 VDWAALS = 217557.7136 EELEC = -2802348.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 87386.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526557.2664 EKtot = 533667.9317 EPtot = -2060225.1981 BOND = 21980.3497 ANGLE = 58740.2832 DIHED = 77205.6841 1-4 NB = 25711.5200 1-4 EEL = 341241.1775 VDWAALS = 216055.7574 EELEC = -2801159.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 87387.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526554.7666 EKtot = 532728.8025 EPtot = -2059283.5690 BOND = 22073.1562 ANGLE = 58560.7301 DIHED = 77333.2561 1-4 NB = 25710.1441 1-4 EEL = 340755.2106 VDWAALS = 216820.7496 EELEC = -2800536.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 87388.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526557.3621 EKtot = 532384.5091 EPtot = -2058941.8712 BOND = 22066.5659 ANGLE = 58187.7141 DIHED = 77530.0265 1-4 NB = 25740.0867 1-4 EEL = 341294.1735 VDWAALS = 217543.2484 EELEC = -2801303.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 87389.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526550.8881 EKtot = 532840.2881 EPtot = -2059391.1763 BOND = 21785.1645 ANGLE = 58461.8554 DIHED = 77427.8580 1-4 NB = 25694.8797 1-4 EEL = 341191.8261 VDWAALS = 217912.5183 EELEC = -2801865.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 87390.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526555.5246 EKtot = 533484.9841 EPtot = -2060040.5088 BOND = 22177.1693 ANGLE = 58379.4539 DIHED = 77362.1332 1-4 NB = 25606.1514 1-4 EEL = 341012.2271 VDWAALS = 216791.8998 EELEC = -2801369.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 87391.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526548.6993 EKtot = 532286.5530 EPtot = -2058835.2523 BOND = 22151.4777 ANGLE = 58984.2240 DIHED = 77270.5052 1-4 NB = 25440.6340 1-4 EEL = 340806.7600 VDWAALS = 216846.3875 EELEC = -2800335.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 87392.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526557.8748 EKtot = 533608.3608 EPtot = -2060166.2356 BOND = 21976.5924 ANGLE = 58626.3098 DIHED = 77479.4351 1-4 NB = 25621.0549 1-4 EEL = 341076.4488 VDWAALS = 216133.9069 EELEC = -2801079.9835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 87393.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526556.7960 EKtot = 532649.0209 EPtot = -2059205.8170 BOND = 22173.4562 ANGLE = 58465.2441 DIHED = 77368.6038 1-4 NB = 25671.7160 1-4 EEL = 341192.3784 VDWAALS = 217583.5026 EELEC = -2801660.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 87394.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526557.5968 EKtot = 533722.1730 EPtot = -2060279.7698 BOND = 21895.6445 ANGLE = 58883.8134 DIHED = 77271.1057 1-4 NB = 25603.2447 1-4 EEL = 341069.0738 VDWAALS = 217202.2928 EELEC = -2802204.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 87395.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526560.2532 EKtot = 533007.5560 EPtot = -2059567.8093 BOND = 22145.9866 ANGLE = 58892.6884 DIHED = 77295.3471 1-4 NB = 25663.9090 1-4 EEL = 341068.5787 VDWAALS = 218318.6273 EELEC = -2802952.9464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 87396.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526562.0498 EKtot = 532396.1806 EPtot = -2058958.2305 BOND = 22016.5001 ANGLE = 58683.9963 DIHED = 77424.7913 1-4 NB = 25721.9273 1-4 EEL = 341103.2529 VDWAALS = 216761.8519 EELEC = -2800670.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 87397.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526559.3731 EKtot = 532300.6286 EPtot = -2058860.0017 BOND = 21934.3597 ANGLE = 58224.4017 DIHED = 77412.2994 1-4 NB = 25729.2423 1-4 EEL = 341367.6368 VDWAALS = 217303.6377 EELEC = -2800831.5793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 87398.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526558.4939 EKtot = 533171.1014 EPtot = -2059729.5953 BOND = 21985.7214 ANGLE = 58270.0097 DIHED = 77381.8306 1-4 NB = 25710.6130 1-4 EEL = 340912.1704 VDWAALS = 217013.7589 EELEC = -2801003.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 87399.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526553.4025 EKtot = 532883.4577 EPtot = -2059436.8603 BOND = 22259.6235 ANGLE = 58274.1986 DIHED = 77371.5922 1-4 NB = 25553.2850 1-4 EEL = 340972.5917 VDWAALS = 216888.2357 EELEC = -2800756.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 87400.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526558.2112 EKtot = 533910.2580 EPtot = -2060468.4692 BOND = 22179.2811 ANGLE = 58444.9868 DIHED = 77235.6710 1-4 NB = 25693.8913 1-4 EEL = 341502.8013 VDWAALS = 217925.9123 EELEC = -2803451.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 87401.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526555.2165 EKtot = 533035.3039 EPtot = -2059590.5205 BOND = 22102.2082 ANGLE = 58469.3351 DIHED = 77271.5161 1-4 NB = 25716.0224 1-4 EEL = 341215.8415 VDWAALS = 218071.7725 EELEC = -2802437.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 87402.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526558.1942 EKtot = 533082.2371 EPtot = -2059640.4313 BOND = 21991.6983 ANGLE = 58313.9425 DIHED = 77420.7468 1-4 NB = 25494.0391 1-4 EEL = 341015.9323 VDWAALS = 217877.0044 EELEC = -2801753.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 87403.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526557.4262 EKtot = 532916.4380 EPtot = -2059473.8643 BOND = 22144.8070 ANGLE = 58261.4933 DIHED = 77371.2698 1-4 NB = 25676.6147 1-4 EEL = 341365.5312 VDWAALS = 217505.2344 EELEC = -2801798.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 87404.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526564.6812 EKtot = 533047.8083 EPtot = -2059612.4895 BOND = 21773.4529 ANGLE = 58356.9376 DIHED = 77483.2135 1-4 NB = 25653.9222 1-4 EEL = 341139.3143 VDWAALS = 216616.4530 EELEC = -2800635.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 87405.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526557.4209 EKtot = 532583.2580 EPtot = -2059140.6789 BOND = 21963.4273 ANGLE = 58236.1235 DIHED = 77352.1688 1-4 NB = 25711.8211 1-4 EEL = 341214.4299 VDWAALS = 216982.5995 EELEC = -2800601.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 87406.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526556.3047 EKtot = 533163.8793 EPtot = -2059720.1840 BOND = 21862.1248 ANGLE = 58084.8756 DIHED = 77357.2953 1-4 NB = 25663.1766 1-4 EEL = 341486.3157 VDWAALS = 217593.6766 EELEC = -2801767.6486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 87407.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526562.0581 EKtot = 533208.2403 EPtot = -2059770.2985 BOND = 22069.5705 ANGLE = 58724.3597 DIHED = 77530.8597 1-4 NB = 25760.8183 1-4 EEL = 341279.1570 VDWAALS = 217821.9001 EELEC = -2802956.9638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 87408.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526559.3122 EKtot = 533727.8330 EPtot = -2060287.1452 BOND = 21964.7745 ANGLE = 58685.7655 DIHED = 77282.5492 1-4 NB = 25739.6958 1-4 EEL = 341060.2814 VDWAALS = 216640.3981 EELEC = -2801660.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 87409.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526552.7977 EKtot = 532664.7117 EPtot = -2059217.5095 BOND = 22294.2455 ANGLE = 58666.9037 DIHED = 77504.5827 1-4 NB = 25597.4935 1-4 EEL = 340926.7021 VDWAALS = 217459.7292 EELEC = -2801667.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 87410.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526552.0660 EKtot = 532544.9778 EPtot = -2059097.0438 BOND = 22340.2690 ANGLE = 58540.0609 DIHED = 77433.5412 1-4 NB = 25642.0357 1-4 EEL = 340973.0349 VDWAALS = 216690.2992 EELEC = -2800716.2847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 87411.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526555.5962 EKtot = 531933.0441 EPtot = -2058488.6403 BOND = 22148.1389 ANGLE = 58700.4051 DIHED = 77314.1820 1-4 NB = 25603.3179 1-4 EEL = 341168.5740 VDWAALS = 216096.2137 EELEC = -2799519.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 87412.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526547.4641 EKtot = 532238.6823 EPtot = -2058786.1463 BOND = 22388.3775 ANGLE = 58793.3753 DIHED = 77476.9468 1-4 NB = 25560.7941 1-4 EEL = 341070.1155 VDWAALS = 217103.0883 EELEC = -2801178.8438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 87413.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526550.0987 EKtot = 532407.4175 EPtot = -2058957.5162 BOND = 22222.3359 ANGLE = 58975.8241 DIHED = 77405.2410 1-4 NB = 25638.8151 1-4 EEL = 341160.3835 VDWAALS = 216287.4729 EELEC = -2800647.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 87414.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526552.6491 EKtot = 532539.9850 EPtot = -2059092.6342 BOND = 22171.9376 ANGLE = 58621.4847 DIHED = 77179.3836 1-4 NB = 25598.6879 1-4 EEL = 340931.9148 VDWAALS = 217309.0479 EELEC = -2800905.0907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 87415.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526560.6392 EKtot = 533623.1890 EPtot = -2060183.8282 BOND = 22108.3425 ANGLE = 58715.2816 DIHED = 77362.5473 1-4 NB = 25686.2024 1-4 EEL = 341278.7099 VDWAALS = 217646.3429 EELEC = -2802981.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 87416.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526555.2728 EKtot = 533527.0856 EPtot = -2060082.3584 BOND = 22044.5077 ANGLE = 58948.9661 DIHED = 77339.5367 1-4 NB = 25583.6353 1-4 EEL = 341049.6343 VDWAALS = 219182.2776 EELEC = -2804230.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 87417.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526555.4491 EKtot = 532964.0546 EPtot = -2059519.5037 BOND = 22125.8914 ANGLE = 58793.5296 DIHED = 77441.4708 1-4 NB = 25514.3594 1-4 EEL = 340924.5628 VDWAALS = 217423.0661 EELEC = -2801742.3837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 87418.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526557.3311 EKtot = 533128.1568 EPtot = -2059685.4879 BOND = 21907.0388 ANGLE = 58728.7355 DIHED = 77319.5752 1-4 NB = 25671.9106 1-4 EEL = 341117.8306 VDWAALS = 216670.8771 EELEC = -2801101.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 87419.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526552.9172 EKtot = 533193.1325 EPtot = -2059746.0497 BOND = 21915.5486 ANGLE = 58205.0577 DIHED = 77386.8001 1-4 NB = 25876.2829 1-4 EEL = 341239.6361 VDWAALS = 217608.1907 EELEC = -2801977.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 87420.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526559.1485 EKtot = 532964.3968 EPtot = -2059523.5453 BOND = 21876.7788 ANGLE = 58608.9572 DIHED = 77351.2456 1-4 NB = 25640.9209 1-4 EEL = 341029.7572 VDWAALS = 217049.9916 EELEC = -2801081.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 87421.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526555.5764 EKtot = 532769.8035 EPtot = -2059325.3799 BOND = 21825.7579 ANGLE = 58713.9637 DIHED = 77331.5680 1-4 NB = 25766.8026 1-4 EEL = 341114.5644 VDWAALS = 218319.4080 EELEC = -2802397.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 87422.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526561.4806 EKtot = 533147.8380 EPtot = -2059709.3186 BOND = 22128.1180 ANGLE = 58421.2671 DIHED = 77469.4310 1-4 NB = 25631.9947 1-4 EEL = 341200.3117 VDWAALS = 217195.4700 EELEC = -2801755.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 87423.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526553.5903 EKtot = 533595.8210 EPtot = -2060149.4112 BOND = 22238.7847 ANGLE = 58584.6609 DIHED = 77453.5414 1-4 NB = 25733.0294 1-4 EEL = 341131.0550 VDWAALS = 216504.5026 EELEC = -2801794.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 87424.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526562.2533 EKtot = 533889.9963 EPtot = -2060452.2497 BOND = 22026.5242 ANGLE = 58342.5137 DIHED = 77391.0343 1-4 NB = 25649.2730 1-4 EEL = 341337.1606 VDWAALS = 218109.4832 EELEC = -2803308.2387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 87425.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526554.4011 EKtot = 532913.8249 EPtot = -2059468.2260 BOND = 21826.4034 ANGLE = 58753.3224 DIHED = 77352.0565 1-4 NB = 25632.0964 1-4 EEL = 341090.7313 VDWAALS = 217939.5659 EELEC = -2802062.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 87426.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526550.5894 EKtot = 533292.5834 EPtot = -2059843.1728 BOND = 22198.5280 ANGLE = 58848.4627 DIHED = 77449.3887 1-4 NB = 25484.2696 1-4 EEL = 340973.9708 VDWAALS = 219045.0583 EELEC = -2803842.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 87427.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526552.3087 EKtot = 533641.0347 EPtot = -2060193.3434 BOND = 22302.6146 ANGLE = 58515.5953 DIHED = 77399.4256 1-4 NB = 25663.4647 1-4 EEL = 341411.3309 VDWAALS = 217233.6411 EELEC = -2802719.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 87428.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526555.4067 EKtot = 532955.6957 EPtot = -2059511.1025 BOND = 22033.7124 ANGLE = 58677.5726 DIHED = 77404.6630 1-4 NB = 25782.7212 1-4 EEL = 341257.0971 VDWAALS = 217507.8176 EELEC = -2802174.6865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 87429.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526557.1425 EKtot = 533330.3634 EPtot = -2059887.5059 BOND = 22231.6068 ANGLE = 58670.1162 DIHED = 77413.2385 1-4 NB = 25504.7653 1-4 EEL = 340984.2520 VDWAALS = 215354.0618 EELEC = -2800045.5466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 87430.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526548.3541 EKtot = 533331.9252 EPtot = -2059880.2793 BOND = 22034.0124 ANGLE = 58963.9394 DIHED = 77440.5595 1-4 NB = 25669.8252 1-4 EEL = 340978.2743 VDWAALS = 218196.4458 EELEC = -2803163.3359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 87431.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526555.5116 EKtot = 532860.3983 EPtot = -2059415.9099 BOND = 21880.9531 ANGLE = 58549.1500 DIHED = 77398.0674 1-4 NB = 25732.3225 1-4 EEL = 341126.9975 VDWAALS = 217685.1549 EELEC = -2801788.5553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 87432.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526556.9277 EKtot = 533948.8251 EPtot = -2060505.7528 BOND = 21797.1607 ANGLE = 58761.4055 DIHED = 77459.5129 1-4 NB = 25630.5168 1-4 EEL = 341076.9806 VDWAALS = 216347.6703 EELEC = -2801578.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 87433.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526558.0316 EKtot = 533149.7892 EPtot = -2059707.8208 BOND = 21938.7087 ANGLE = 58541.1311 DIHED = 77491.4726 1-4 NB = 25750.3432 1-4 EEL = 341264.5208 VDWAALS = 216922.5578 EELEC = -2801616.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 87434.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526549.9199 EKtot = 532601.9157 EPtot = -2059151.8356 BOND = 22032.4816 ANGLE = 58288.2627 DIHED = 77587.8996 1-4 NB = 25721.7583 1-4 EEL = 341156.2442 VDWAALS = 216643.0608 EELEC = -2800581.5428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 87435.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526554.4904 EKtot = 532797.8696 EPtot = -2059352.3600 BOND = 21931.4765 ANGLE = 58494.0873 DIHED = 77168.4535 1-4 NB = 25854.6422 1-4 EEL = 341284.8188 VDWAALS = 217512.9673 EELEC = -2801598.8056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 87436.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526561.3427 EKtot = 533099.5221 EPtot = -2059660.8648 BOND = 21752.1495 ANGLE = 58981.0063 DIHED = 77384.8944 1-4 NB = 25723.9063 1-4 EEL = 340846.0815 VDWAALS = 216282.7142 EELEC = -2800631.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 87437.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526558.4680 EKtot = 532961.3502 EPtot = -2059519.8182 BOND = 21961.9918 ANGLE = 58548.2458 DIHED = 77336.7580 1-4 NB = 25651.5921 1-4 EEL = 341326.6008 VDWAALS = 216152.7637 EELEC = -2800497.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 87438.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526553.0230 EKtot = 532178.2951 EPtot = -2058731.3181 BOND = 22247.8048 ANGLE = 58543.8825 DIHED = 77464.9946 1-4 NB = 25674.8762 1-4 EEL = 340984.7099 VDWAALS = 217626.1884 EELEC = -2801273.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 87439.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526552.1855 EKtot = 532812.9537 EPtot = -2059365.1391 BOND = 22136.6660 ANGLE = 58872.9189 DIHED = 77292.1949 1-4 NB = 25709.7760 1-4 EEL = 340942.2111 VDWAALS = 216293.7217 EELEC = -2800612.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 87440.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526554.9077 EKtot = 532723.1526 EPtot = -2059278.0603 BOND = 22119.2020 ANGLE = 58666.2003 DIHED = 77365.3561 1-4 NB = 25593.1842 1-4 EEL = 341066.9420 VDWAALS = 217573.7093 EELEC = -2801662.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 87441.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526553.0547 EKtot = 532955.9704 EPtot = -2059509.0250 BOND = 22122.8068 ANGLE = 58816.9903 DIHED = 77343.2678 1-4 NB = 25626.9886 1-4 EEL = 341050.2806 VDWAALS = 216962.1105 EELEC = -2801431.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 87442.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526552.1606 EKtot = 532859.9344 EPtot = -2059412.0950 BOND = 22050.8962 ANGLE = 58852.9713 DIHED = 77305.8785 1-4 NB = 25647.6390 1-4 EEL = 340865.8979 VDWAALS = 218018.7227 EELEC = -2802154.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 87443.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526555.5261 EKtot = 533657.2169 EPtot = -2060212.7429 BOND = 22082.2482 ANGLE = 58714.5795 DIHED = 77447.1368 1-4 NB = 25632.7373 1-4 EEL = 340993.3651 VDWAALS = 215148.0733 EELEC = -2800230.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 87444.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526556.4739 EKtot = 533338.8797 EPtot = -2059895.3536 BOND = 21947.9113 ANGLE = 58671.5833 DIHED = 77298.1494 1-4 NB = 25681.6274 1-4 EEL = 341124.8344 VDWAALS = 216698.8731 EELEC = -2801318.3324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 87445.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526562.5296 EKtot = 533798.6973 EPtot = -2060361.2269 BOND = 22019.8211 ANGLE = 58417.2863 DIHED = 77206.1224 1-4 NB = 25741.8770 1-4 EEL = 341299.6335 VDWAALS = 217534.1867 EELEC = -2802580.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 87446.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526557.9280 EKtot = 534027.3124 EPtot = -2060585.2405 BOND = 22282.8976 ANGLE = 58087.9495 DIHED = 77235.3729 1-4 NB = 25574.7945 1-4 EEL = 341063.4693 VDWAALS = 216430.1909 EELEC = -2801259.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 87447.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526553.4814 EKtot = 533521.6232 EPtot = -2060075.1046 BOND = 22058.4883 ANGLE = 58811.4388 DIHED = 77380.8590 1-4 NB = 25668.2077 1-4 EEL = 341122.5248 VDWAALS = 217733.4108 EELEC = -2802850.0341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 87448.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526559.3612 EKtot = 533586.5321 EPtot = -2060145.8933 BOND = 22069.7728 ANGLE = 58599.9425 DIHED = 77241.4180 1-4 NB = 25623.0988 1-4 EEL = 341206.4794 VDWAALS = 216862.6203 EELEC = -2801749.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 87449.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526559.8233 EKtot = 533022.8639 EPtot = -2059582.6872 BOND = 21846.9374 ANGLE = 58630.2894 DIHED = 77366.8401 1-4 NB = 25653.6357 1-4 EEL = 341104.8055 VDWAALS = 216917.9205 EELEC = -2801103.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 87450.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526555.2278 EKtot = 532665.6753 EPtot = -2059220.9031 BOND = 21881.6905 ANGLE = 58696.8684 DIHED = 77350.9831 1-4 NB = 25734.3118 1-4 EEL = 341077.2774 VDWAALS = 217163.6827 EELEC = -2801125.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 87451.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526559.7562 EKtot = 533012.9199 EPtot = -2059572.6761 BOND = 22008.6383 ANGLE = 58114.7615 DIHED = 77422.7885 1-4 NB = 25659.5112 1-4 EEL = 341087.7622 VDWAALS = 217211.6113 EELEC = -2801077.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 87452.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526559.4822 EKtot = 533855.7086 EPtot = -2060415.1907 BOND = 22289.2258 ANGLE = 58287.1367 DIHED = 77427.3700 1-4 NB = 25660.1097 1-4 EEL = 341154.8133 VDWAALS = 217572.6611 EELEC = -2802806.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 87453.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526557.0557 EKtot = 533416.5261 EPtot = -2059973.5817 BOND = 22065.9900 ANGLE = 58515.2730 DIHED = 77482.9716 1-4 NB = 25629.7104 1-4 EEL = 341277.4962 VDWAALS = 217059.4669 EELEC = -2802004.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 87454.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526548.7848 EKtot = 532504.2628 EPtot = -2059053.0476 BOND = 22172.7648 ANGLE = 58817.6007 DIHED = 77523.2351 1-4 NB = 25562.5300 1-4 EEL = 340931.7039 VDWAALS = 215501.9610 EELEC = -2799562.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 87455.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526550.3729 EKtot = 532720.0847 EPtot = -2059270.4576 BOND = 22009.5855 ANGLE = 58568.3134 DIHED = 77450.5281 1-4 NB = 25747.6284 1-4 EEL = 341128.6081 VDWAALS = 216805.3919 EELEC = -2800980.5129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 87456.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526552.1597 EKtot = 532425.2852 EPtot = -2058977.4449 BOND = 22242.1475 ANGLE = 58968.6631 DIHED = 77225.4973 1-4 NB = 25652.2930 1-4 EEL = 341105.3428 VDWAALS = 216644.8229 EELEC = -2800816.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 87457.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526552.5816 EKtot = 532389.4525 EPtot = -2058942.0341 BOND = 22171.7420 ANGLE = 58404.4557 DIHED = 77444.7700 1-4 NB = 25693.4863 1-4 EEL = 341224.9255 VDWAALS = 217105.8716 EELEC = -2800987.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 87458.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526550.2628 EKtot = 532599.1685 EPtot = -2059149.4313 BOND = 22060.8434 ANGLE = 59005.0320 DIHED = 77333.6156 1-4 NB = 25543.6802 1-4 EEL = 341046.0481 VDWAALS = 216368.9016 EELEC = -2800507.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 87459.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526547.8394 EKtot = 532838.6585 EPtot = -2059386.4980 BOND = 22109.3519 ANGLE = 58526.9860 DIHED = 77707.1675 1-4 NB = 25637.1270 1-4 EEL = 341416.0273 VDWAALS = 216632.5186 EELEC = -2801415.6762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 87460.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526558.8633 EKtot = 533038.1825 EPtot = -2059597.0457 BOND = 22089.3540 ANGLE = 58172.6658 DIHED = 77330.7347 1-4 NB = 25692.7006 1-4 EEL = 341245.8017 VDWAALS = 217761.2375 EELEC = -2801889.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 87461.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526543.7005 EKtot = 532193.3763 EPtot = -2058737.0768 BOND = 22158.8966 ANGLE = 58880.8983 DIHED = 77447.8769 1-4 NB = 25584.4026 1-4 EEL = 341042.5635 VDWAALS = 216311.8581 EELEC = -2800163.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 87462.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526545.5054 EKtot = 532474.5056 EPtot = -2059020.0110 BOND = 22110.8945 ANGLE = 58746.6670 DIHED = 77465.1083 1-4 NB = 25622.6233 1-4 EEL = 340900.4175 VDWAALS = 216168.4260 EELEC = -2800034.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 87463.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526552.6434 EKtot = 532917.1043 EPtot = -2059469.7477 BOND = 22216.8653 ANGLE = 58479.5022 DIHED = 77481.1086 1-4 NB = 25702.8740 1-4 EEL = 341143.2122 VDWAALS = 216787.5770 EELEC = -2801280.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 87464.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526550.5168 EKtot = 533324.1760 EPtot = -2059874.6928 BOND = 22142.1067 ANGLE = 58887.7776 DIHED = 77305.4490 1-4 NB = 25666.5352 1-4 EEL = 341143.4969 VDWAALS = 217517.9696 EELEC = -2802538.0279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 87465.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526555.5876 EKtot = 533543.0614 EPtot = -2060098.6490 BOND = 22178.1674 ANGLE = 58356.6281 DIHED = 77208.0263 1-4 NB = 25659.0254 1-4 EEL = 341198.2330 VDWAALS = 218415.2872 EELEC = -2803114.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 87466.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526555.2047 EKtot = 532961.5660 EPtot = -2059516.7708 BOND = 21896.0560 ANGLE = 58470.1856 DIHED = 77307.5468 1-4 NB = 25760.0891 1-4 EEL = 341344.7677 VDWAALS = 216436.3619 EELEC = -2800731.7778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 87467.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526551.2469 EKtot = 532709.2040 EPtot = -2059260.4509 BOND = 22194.5373 ANGLE = 58622.9904 DIHED = 77406.6707 1-4 NB = 25537.8726 1-4 EEL = 340702.3054 VDWAALS = 217147.5497 EELEC = -2800872.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 87468.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526553.1651 EKtot = 532978.9091 EPtot = -2059532.0741 BOND = 22113.8699 ANGLE = 58529.3255 DIHED = 77406.8940 1-4 NB = 25690.5791 1-4 EEL = 341148.0115 VDWAALS = 217471.5795 EELEC = -2801892.3337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 87469.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526555.5758 EKtot = 533512.8387 EPtot = -2060068.4145 BOND = 22084.3767 ANGLE = 58292.0510 DIHED = 77485.8820 1-4 NB = 25745.9614 1-4 EEL = 340985.9490 VDWAALS = 217883.8370 EELEC = -2802546.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 87470.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526550.6699 EKtot = 533328.8560 EPtot = -2059879.5259 BOND = 21961.9389 ANGLE = 58792.1524 DIHED = 77385.4905 1-4 NB = 25605.3590 1-4 EEL = 341002.5234 VDWAALS = 217765.9980 EELEC = -2802392.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 87471.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526552.8651 EKtot = 533026.4800 EPtot = -2059579.3451 BOND = 22148.2998 ANGLE = 58656.4261 DIHED = 77224.6623 1-4 NB = 25565.3194 1-4 EEL = 341116.4939 VDWAALS = 216610.7146 EELEC = -2800901.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 87472.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1526553.2089 EKtot = 534155.8593 EPtot = -2060709.0683 BOND = 21876.3054 ANGLE = 58650.7603 DIHED = 77457.3602 1-4 NB = 25659.0564 1-4 EEL = 340926.4582 VDWAALS = 217463.4334 EELEC = -2802742.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 87473.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526554.5639 EKtot = 533447.4874 EPtot = -2060002.0513 BOND = 21947.4418 ANGLE = 58540.8274 DIHED = 77437.5458 1-4 NB = 25667.1972 1-4 EEL = 340953.4457 VDWAALS = 216596.1327 EELEC = -2801144.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 87474.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526549.5553 EKtot = 533213.4726 EPtot = -2059763.0279 BOND = 22092.9901 ANGLE = 58578.3534 DIHED = 77310.5309 1-4 NB = 25648.6357 1-4 EEL = 341171.9668 VDWAALS = 216890.1455 EELEC = -2801455.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 87475.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526551.8238 EKtot = 532805.4865 EPtot = -2059357.3103 BOND = 21944.4305 ANGLE = 58661.2159 DIHED = 77296.4825 1-4 NB = 25639.2386 1-4 EEL = 341186.8926 VDWAALS = 217487.0731 EELEC = -2801572.6435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 87476.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526553.0546 EKtot = 532841.2292 EPtot = -2059394.2838 BOND = 21798.1530 ANGLE = 58379.1627 DIHED = 77369.4576 1-4 NB = 25702.7749 1-4 EEL = 340898.5513 VDWAALS = 217853.2538 EELEC = -2801395.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 87477.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526552.0912 EKtot = 533034.8007 EPtot = -2059586.8919 BOND = 22079.0031 ANGLE = 58305.0873 DIHED = 77235.1949 1-4 NB = 25794.9559 1-4 EEL = 341245.5950 VDWAALS = 217368.7312 EELEC = -2801615.4592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 87478.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526547.8776 EKtot = 532307.5675 EPtot = -2058855.4451 BOND = 22169.3472 ANGLE = 58252.2232 DIHED = 77401.0727 1-4 NB = 25636.4370 1-4 EEL = 340850.3225 VDWAALS = 216609.2839 EELEC = -2799774.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 87479.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526546.0066 EKtot = 532570.0162 EPtot = -2059116.0227 BOND = 22347.4498 ANGLE = 58431.3550 DIHED = 77358.4475 1-4 NB = 25636.0754 1-4 EEL = 341103.9808 VDWAALS = 218185.6956 EELEC = -2802179.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 87480.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526550.5927 EKtot = 533184.5771 EPtot = -2059735.1699 BOND = 21874.5263 ANGLE = 58585.3417 DIHED = 77417.2913 1-4 NB = 25826.2037 1-4 EEL = 341188.0152 VDWAALS = 217857.9904 EELEC = -2802484.5385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 87481.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526546.9204 EKtot = 533446.8121 EPtot = -2059993.7325 BOND = 22056.8256 ANGLE = 58475.1430 DIHED = 77250.5984 1-4 NB = 25601.8904 1-4 EEL = 341056.2333 VDWAALS = 218759.3320 EELEC = -2803193.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 87482.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526552.2431 EKtot = 532859.0742 EPtot = -2059411.3173 BOND = 21965.2802 ANGLE = 58476.1171 DIHED = 77464.3978 1-4 NB = 25749.4689 1-4 EEL = 341387.1926 VDWAALS = 217340.2319 EELEC = -2801794.0057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 87483.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526554.5435 EKtot = 533684.5353 EPtot = -2060239.0788 BOND = 22159.8379 ANGLE = 58573.0754 DIHED = 77522.6060 1-4 NB = 25677.4606 1-4 EEL = 341176.4260 VDWAALS = 217779.0696 EELEC = -2803127.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 87484.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526550.1348 EKtot = 533001.6553 EPtot = -2059551.7900 BOND = 22293.3865 ANGLE = 58523.6460 DIHED = 77351.5273 1-4 NB = 25755.1539 1-4 EEL = 341028.6373 VDWAALS = 217367.6044 EELEC = -2801871.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 87485.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526556.1163 EKtot = 533490.2347 EPtot = -2060046.3510 BOND = 21938.8783 ANGLE = 58742.6546 DIHED = 77192.9375 1-4 NB = 25703.5589 1-4 EEL = 341194.4018 VDWAALS = 217666.1081 EELEC = -2802484.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 87486.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526547.2881 EKtot = 532538.3335 EPtot = -2059085.6216 BOND = 22206.6843 ANGLE = 58600.3990 DIHED = 77214.2530 1-4 NB = 25785.6773 1-4 EEL = 341454.1711 VDWAALS = 216649.2116 EELEC = -2800996.0180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 87487.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526553.4872 EKtot = 533936.5951 EPtot = -2060490.0823 BOND = 22114.5085 ANGLE = 58325.6048 DIHED = 77480.8501 1-4 NB = 25596.7147 1-4 EEL = 340953.6281 VDWAALS = 217217.3690 EELEC = -2802178.7575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 87488.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526555.4503 EKtot = 532615.8241 EPtot = -2059171.2743 BOND = 21919.2671 ANGLE = 58606.6250 DIHED = 77389.1611 1-4 NB = 25789.6282 1-4 EEL = 341235.5373 VDWAALS = 217176.0684 EELEC = -2801287.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 87489.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526550.7938 EKtot = 532986.7816 EPtot = -2059537.5754 BOND = 22045.4363 ANGLE = 58627.1299 DIHED = 77215.9226 1-4 NB = 25625.0765 1-4 EEL = 340966.6888 VDWAALS = 218198.2965 EELEC = -2802216.1261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 87490.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526547.0227 EKtot = 532625.6804 EPtot = -2059172.7031 BOND = 22037.2283 ANGLE = 58752.0761 DIHED = 77451.6068 1-4 NB = 25734.6793 1-4 EEL = 341032.2317 VDWAALS = 217421.5647 EELEC = -2801602.0900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 87491.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526552.5794 EKtot = 533524.7494 EPtot = -2060077.3288 BOND = 22170.0276 ANGLE = 58636.3951 DIHED = 77231.3692 1-4 NB = 25647.4233 1-4 EEL = 341215.5020 VDWAALS = 218407.5464 EELEC = -2803385.5923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 87492.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526553.6966 EKtot = 533876.4203 EPtot = -2060430.1170 BOND = 21966.9365 ANGLE = 58899.6210 DIHED = 77261.6742 1-4 NB = 25615.0022 1-4 EEL = 340859.5695 VDWAALS = 215562.7282 EELEC = -2800595.6484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 87493.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526556.5097 EKtot = 533430.2585 EPtot = -2059986.7681 BOND = 21765.5540 ANGLE = 58438.6941 DIHED = 77299.8564 1-4 NB = 25690.7105 1-4 EEL = 341309.3529 VDWAALS = 216076.2081 EELEC = -2800567.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 87494.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526557.6657 EKtot = 533237.7820 EPtot = -2059795.4477 BOND = 21935.6846 ANGLE = 58500.2829 DIHED = 77430.4283 1-4 NB = 25622.2045 1-4 EEL = 341322.3462 VDWAALS = 218150.0968 EELEC = -2802756.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 87495.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526563.9661 EKtot = 533885.9343 EPtot = -2060449.9004 BOND = 21836.5783 ANGLE = 58351.8078 DIHED = 77285.1560 1-4 NB = 25589.5278 1-4 EEL = 341074.1339 VDWAALS = 216427.1618 EELEC = -2801014.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 87496.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526551.4399 EKtot = 532694.3094 EPtot = -2059245.7493 BOND = 21905.1064 ANGLE = 58309.8464 DIHED = 77551.3934 1-4 NB = 25666.1316 1-4 EEL = 341270.2251 VDWAALS = 217350.3702 EELEC = -2801298.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 87497.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526557.8912 EKtot = 532864.1111 EPtot = -2059422.0022 BOND = 21986.3005 ANGLE = 58461.1651 DIHED = 77337.9714 1-4 NB = 25592.1841 1-4 EEL = 340878.4845 VDWAALS = 216103.8658 EELEC = -2799781.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 87498.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526551.8229 EKtot = 532712.1529 EPtot = -2059263.9758 BOND = 21960.1856 ANGLE = 58493.7340 DIHED = 77361.2487 1-4 NB = 25594.0379 1-4 EEL = 341097.2544 VDWAALS = 217755.7740 EELEC = -2801526.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 87499.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526547.3642 EKtot = 532038.7022 EPtot = -2058586.0665 BOND = 22072.4326 ANGLE = 58606.2493 DIHED = 77306.7481 1-4 NB = 25773.2318 1-4 EEL = 341249.9583 VDWAALS = 217387.2112 EELEC = -2800981.8978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 87500.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526549.9155 EKtot = 533059.0280 EPtot = -2059608.9435 BOND = 21911.1275 ANGLE = 59075.0849 DIHED = 77186.0737 1-4 NB = 25652.1397 1-4 EEL = 340807.1964 VDWAALS = 217665.2105 EELEC = -2801905.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 87501.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526550.2900 EKtot = 532884.6416 EPtot = -2059434.9316 BOND = 21906.0708 ANGLE = 58533.3972 DIHED = 77359.3591 1-4 NB = 25633.3976 1-4 EEL = 341102.8991 VDWAALS = 217628.1952 EELEC = -2801598.2507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 87502.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526558.6953 EKtot = 533475.9272 EPtot = -2060034.6225 BOND = 22199.0454 ANGLE = 58156.8483 DIHED = 77393.6005 1-4 NB = 25712.0128 1-4 EEL = 340942.3554 VDWAALS = 217273.5823 EELEC = -2801712.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 87503.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526556.2173 EKtot = 532790.7658 EPtot = -2059346.9832 BOND = 22005.8601 ANGLE = 58626.6497 DIHED = 77258.7310 1-4 NB = 25542.4436 1-4 EEL = 341213.1890 VDWAALS = 216167.3996 EELEC = -2800161.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 87504.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526550.2771 EKtot = 532988.3167 EPtot = -2059538.5938 BOND = 22143.3155 ANGLE = 58625.2211 DIHED = 77255.7193 1-4 NB = 25543.1895 1-4 EEL = 341168.0668 VDWAALS = 217969.3311 EELEC = -2802243.4370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 87505.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526547.2468 EKtot = 532717.6845 EPtot = -2059264.9313 BOND = 22142.5567 ANGLE = 58470.2164 DIHED = 77397.7227 1-4 NB = 25791.1854 1-4 EEL = 341301.2713 VDWAALS = 216724.4410 EELEC = -2801092.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 87506.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526551.1156 EKtot = 532685.6134 EPtot = -2059236.7290 BOND = 22007.2909 ANGLE = 58511.6869 DIHED = 77280.4732 1-4 NB = 25536.9946 1-4 EEL = 341218.9089 VDWAALS = 217001.2856 EELEC = -2800793.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 87507.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526552.0786 EKtot = 532756.7132 EPtot = -2059308.7917 BOND = 22116.1277 ANGLE = 58613.0301 DIHED = 77353.7829 1-4 NB = 25766.1319 1-4 EEL = 341114.8680 VDWAALS = 215912.9028 EELEC = -2800185.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 87508.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526564.1211 EKtot = 533081.7705 EPtot = -2059645.8916 BOND = 21893.1357 ANGLE = 58350.7892 DIHED = 77338.5321 1-4 NB = 25641.5660 1-4 EEL = 340879.1405 VDWAALS = 218660.9382 EELEC = -2802409.9934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 87509.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526551.1604 EKtot = 533227.7344 EPtot = -2059778.8948 BOND = 21892.0160 ANGLE = 58474.2241 DIHED = 77402.6275 1-4 NB = 25718.0835 1-4 EEL = 341352.9433 VDWAALS = 218190.2592 EELEC = -2802809.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 87510.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526550.1351 EKtot = 533045.3644 EPtot = -2059595.4995 BOND = 22117.9674 ANGLE = 58396.8552 DIHED = 77278.2785 1-4 NB = 25627.3298 1-4 EEL = 341153.0392 VDWAALS = 217545.0850 EELEC = -2801714.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 87511.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526552.6525 EKtot = 532453.8285 EPtot = -2059006.4810 BOND = 22077.2867 ANGLE = 58501.7018 DIHED = 77369.8444 1-4 NB = 25676.3301 1-4 EEL = 341202.3971 VDWAALS = 216870.8666 EELEC = -2800704.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 87512.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526556.4879 EKtot = 532783.3213 EPtot = -2059339.8092 BOND = 22022.7457 ANGLE = 58475.4322 DIHED = 77200.2091 1-4 NB = 25686.0203 1-4 EEL = 341140.3710 VDWAALS = 216984.3062 EELEC = -2800848.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 87513.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526548.0654 EKtot = 532837.1236 EPtot = -2059385.1890 BOND = 22008.4781 ANGLE = 58852.7143 DIHED = 77242.3572 1-4 NB = 25751.0755 1-4 EEL = 341096.3874 VDWAALS = 216265.0146 EELEC = -2800601.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 87514.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526548.3360 EKtot = 533635.2910 EPtot = -2060183.6270 BOND = 21970.0076 ANGLE = 58564.6100 DIHED = 77249.3802 1-4 NB = 25533.6851 1-4 EEL = 341180.5802 VDWAALS = 217726.2698 EELEC = -2802408.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 87515.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526548.9387 EKtot = 533878.9240 EPtot = -2060427.8627 BOND = 21909.7031 ANGLE = 58498.7659 DIHED = 77309.0840 1-4 NB = 25683.6934 1-4 EEL = 341297.9613 VDWAALS = 217273.8406 EELEC = -2802400.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 87516.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526554.4376 EKtot = 533823.7253 EPtot = -2060378.1630 BOND = 22213.2427 ANGLE = 58526.0987 DIHED = 77224.8034 1-4 NB = 25503.9432 1-4 EEL = 341078.4419 VDWAALS = 217801.0277 EELEC = -2802725.7207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 87517.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526557.0514 EKtot = 533832.4544 EPtot = -2060389.5058 BOND = 21982.9695 ANGLE = 58407.6083 DIHED = 77301.0003 1-4 NB = 25687.1835 1-4 EEL = 341151.1127 VDWAALS = 215332.0378 EELEC = -2800251.4180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 87518.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526560.7612 EKtot = 533160.0692 EPtot = -2059720.8304 BOND = 22018.9571 ANGLE = 58310.8884 DIHED = 77259.5100 1-4 NB = 25655.9867 1-4 EEL = 341272.8104 VDWAALS = 215775.4033 EELEC = -2800014.3863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 87519.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526559.0677 EKtot = 533376.0559 EPtot = -2059935.1235 BOND = 22164.8913 ANGLE = 58631.8418 DIHED = 77335.9120 1-4 NB = 25595.5280 1-4 EEL = 340851.2233 VDWAALS = 218182.8769 EELEC = -2802697.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 87520.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526558.9777 EKtot = 533275.6218 EPtot = -2059834.5995 BOND = 21864.8491 ANGLE = 58651.8858 DIHED = 77304.6290 1-4 NB = 25696.7019 1-4 EEL = 341268.7936 VDWAALS = 216604.4046 EELEC = -2801225.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 87521.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526553.2165 EKtot = 532857.4319 EPtot = -2059410.6484 BOND = 22032.6601 ANGLE = 58618.8463 DIHED = 77290.9767 1-4 NB = 25654.3343 1-4 EEL = 341319.2105 VDWAALS = 217632.4135 EELEC = -2801959.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 87522.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526550.2026 EKtot = 532891.0232 EPtot = -2059441.2258 BOND = 22112.8370 ANGLE = 58366.4804 DIHED = 77345.9424 1-4 NB = 25756.1954 1-4 EEL = 341051.6777 VDWAALS = 216604.8851 EELEC = -2800679.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 87523.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526553.3679 EKtot = 532728.4514 EPtot = -2059281.8193 BOND = 22023.9171 ANGLE = 58648.3985 DIHED = 77346.1521 1-4 NB = 25516.0821 1-4 EEL = 341210.6592 VDWAALS = 215985.6285 EELEC = -2800012.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 87524.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526547.0254 EKtot = 533021.4810 EPtot = -2059568.5064 BOND = 22238.8149 ANGLE = 58809.6984 DIHED = 77251.1609 1-4 NB = 25596.6304 1-4 EEL = 341074.4832 VDWAALS = 217181.6026 EELEC = -2801720.8967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 87525.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526556.4907 EKtot = 532281.2041 EPtot = -2058837.6948 BOND = 22222.3103 ANGLE = 58318.0029 DIHED = 77328.5411 1-4 NB = 25720.6141 1-4 EEL = 340927.7106 VDWAALS = 217568.9653 EELEC = -2800923.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 87526.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526559.9809 EKtot = 533787.0080 EPtot = -2060346.9889 BOND = 22063.6407 ANGLE = 58417.7380 DIHED = 77227.4332 1-4 NB = 25694.1677 1-4 EEL = 341206.9526 VDWAALS = 217399.6058 EELEC = -2802356.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 87527.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526550.8315 EKtot = 532392.8114 EPtot = -2058943.6429 BOND = 22190.9262 ANGLE = 58676.4994 DIHED = 77262.8835 1-4 NB = 25731.0329 1-4 EEL = 340650.9170 VDWAALS = 218102.0179 EELEC = -2801557.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 87528.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526548.9432 EKtot = 533603.2040 EPtot = -2060152.1472 BOND = 22144.2913 ANGLE = 58539.8083 DIHED = 77119.0577 1-4 NB = 25601.7395 1-4 EEL = 341109.0018 VDWAALS = 216664.7976 EELEC = -2801330.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 87529.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526551.4276 EKtot = 533120.2344 EPtot = -2059671.6619 BOND = 22046.1455 ANGLE = 58566.6916 DIHED = 77205.9088 1-4 NB = 25535.6327 1-4 EEL = 341127.2157 VDWAALS = 216718.9151 EELEC = -2800872.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 87530.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526551.7682 EKtot = 532086.4178 EPtot = -2058638.1860 BOND = 21885.6917 ANGLE = 58921.4682 DIHED = 77457.4752 1-4 NB = 25660.5733 1-4 EEL = 341095.9736 VDWAALS = 216453.4927 EELEC = -2800112.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 87531.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526562.0647 EKtot = 533319.6527 EPtot = -2059881.7174 BOND = 21715.7065 ANGLE = 58533.8758 DIHED = 77413.2707 1-4 NB = 25589.0913 1-4 EEL = 341001.9694 VDWAALS = 216200.5895 EELEC = -2800336.2206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 87532.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526553.5676 EKtot = 532917.2250 EPtot = -2059470.7927 BOND = 22042.0294 ANGLE = 58510.4100 DIHED = 77333.4585 1-4 NB = 25540.4545 1-4 EEL = 341158.1962 VDWAALS = 216625.6236 EELEC = -2800680.9649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 87533.000 TEMP(K) = 349.13 PRESS = 0.0 Etot = -1526555.8410 EKtot = 534071.8129 EPtot = -2060627.6539 BOND = 22175.2038 ANGLE = 58568.5841 DIHED = 77338.6698 1-4 NB = 25541.1050 1-4 EEL = 340888.6428 VDWAALS = 218253.2548 EELEC = -2803393.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 87534.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526555.5323 EKtot = 533935.2607 EPtot = -2060490.7930 BOND = 21843.5978 ANGLE = 58693.2782 DIHED = 77281.2673 1-4 NB = 25651.0169 1-4 EEL = 341024.4603 VDWAALS = 217054.9716 EELEC = -2802039.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 87535.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526552.1471 EKtot = 532451.0885 EPtot = -2059003.2356 BOND = 21936.5406 ANGLE = 58666.9445 DIHED = 77324.9711 1-4 NB = 25672.6264 1-4 EEL = 341263.4684 VDWAALS = 217861.6530 EELEC = -2801729.4397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 87536.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526556.3047 EKtot = 532883.4758 EPtot = -2059439.7805 BOND = 22218.9071 ANGLE = 58464.5146 DIHED = 77362.7239 1-4 NB = 25616.6809 1-4 EEL = 341068.2852 VDWAALS = 216302.8584 EELEC = -2800473.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 87537.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526553.5855 EKtot = 532320.3774 EPtot = -2058873.9629 BOND = 22052.5495 ANGLE = 58446.6699 DIHED = 77439.3338 1-4 NB = 25729.0114 1-4 EEL = 341382.4713 VDWAALS = 217643.5809 EELEC = -2801567.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 87538.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526556.2222 EKtot = 532918.1543 EPtot = -2059474.3765 BOND = 22088.3612 ANGLE = 58525.4860 DIHED = 77264.0977 1-4 NB = 25684.3333 1-4 EEL = 341209.6474 VDWAALS = 217032.4378 EELEC = -2801278.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 87539.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526559.5910 EKtot = 533074.1643 EPtot = -2059633.7553 BOND = 22173.0193 ANGLE = 58629.7324 DIHED = 77223.8703 1-4 NB = 25638.3006 1-4 EEL = 341124.0785 VDWAALS = 216876.6362 EELEC = -2801299.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 87540.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526551.5848 EKtot = 533758.9914 EPtot = -2060310.5762 BOND = 21946.6870 ANGLE = 58685.8377 DIHED = 77326.6187 1-4 NB = 25569.2394 1-4 EEL = 340742.9474 VDWAALS = 216999.1488 EELEC = -2801581.0551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 87541.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526551.3387 EKtot = 532318.9435 EPtot = -2058870.2822 BOND = 22111.0420 ANGLE = 58773.4328 DIHED = 77302.6801 1-4 NB = 25671.5849 1-4 EEL = 341009.9208 VDWAALS = 215948.1149 EELEC = -2799687.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 87542.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526549.1199 EKtot = 533183.1479 EPtot = -2059732.2678 BOND = 22045.7552 ANGLE = 58416.3377 DIHED = 77315.5018 1-4 NB = 25635.1548 1-4 EEL = 341333.9051 VDWAALS = 216994.0852 EELEC = -2801473.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 87543.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526553.7473 EKtot = 532838.9029 EPtot = -2059392.6501 BOND = 22009.1706 ANGLE = 58340.9844 DIHED = 77212.7690 1-4 NB = 25842.5425 1-4 EEL = 341389.5783 VDWAALS = 216563.9265 EELEC = -2800751.6214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 87544.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526549.2729 EKtot = 533308.9268 EPtot = -2059858.1997 BOND = 21863.8431 ANGLE = 58369.3790 DIHED = 77312.0124 1-4 NB = 25719.1919 1-4 EEL = 341557.7076 VDWAALS = 218286.0824 EELEC = -2802966.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 87545.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526552.8304 EKtot = 532659.4130 EPtot = -2059212.2434 BOND = 22163.1493 ANGLE = 58586.6989 DIHED = 77497.9678 1-4 NB = 25669.1170 1-4 EEL = 341381.1831 VDWAALS = 216621.1405 EELEC = -2801131.4999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 87546.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526549.9125 EKtot = 532436.8104 EPtot = -2058986.7229 BOND = 22205.1393 ANGLE = 58498.9093 DIHED = 77310.7431 1-4 NB = 25720.7878 1-4 EEL = 341108.7068 VDWAALS = 216023.6766 EELEC = -2799854.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 87547.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526551.9571 EKtot = 533070.3714 EPtot = -2059622.3285 BOND = 21870.2687 ANGLE = 58646.7490 DIHED = 77473.6394 1-4 NB = 25635.1376 1-4 EEL = 341354.1404 VDWAALS = 217441.7561 EELEC = -2802044.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 87548.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526552.5103 EKtot = 532980.5430 EPtot = -2059533.0533 BOND = 21877.8731 ANGLE = 58416.1424 DIHED = 77473.3316 1-4 NB = 25691.7065 1-4 EEL = 341383.6278 VDWAALS = 217572.9829 EELEC = -2801948.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 87549.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526552.8832 EKtot = 533419.7134 EPtot = -2059972.5966 BOND = 22105.1009 ANGLE = 58208.7102 DIHED = 77409.1096 1-4 NB = 25733.6301 1-4 EEL = 341235.5528 VDWAALS = 218640.2213 EELEC = -2803304.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 87550.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526554.5248 EKtot = 533046.1351 EPtot = -2059600.6599 BOND = 22069.1646 ANGLE = 58295.1382 DIHED = 77367.2660 1-4 NB = 25647.2522 1-4 EEL = 340933.6990 VDWAALS = 219002.5661 EELEC = -2802915.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 87551.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526556.3780 EKtot = 533194.5785 EPtot = -2059750.9565 BOND = 21967.6173 ANGLE = 58229.8595 DIHED = 77251.7605 1-4 NB = 25767.7441 1-4 EEL = 341405.6822 VDWAALS = 215444.6217 EELEC = -2799818.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 87552.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526557.9901 EKtot = 532896.7442 EPtot = -2059454.7343 BOND = 22093.0200 ANGLE = 58146.1709 DIHED = 77532.0033 1-4 NB = 25795.3917 1-4 EEL = 341276.2171 VDWAALS = 216498.9063 EELEC = -2800796.4436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 87553.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526555.4317 EKtot = 533058.2053 EPtot = -2059613.6370 BOND = 22296.8907 ANGLE = 58219.6472 DIHED = 77400.4266 1-4 NB = 25563.9425 1-4 EEL = 341101.3593 VDWAALS = 216770.5808 EELEC = -2800966.4841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 87554.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526553.0036 EKtot = 532330.1141 EPtot = -2058883.1177 BOND = 22050.5179 ANGLE = 58371.3262 DIHED = 77315.6072 1-4 NB = 25652.4808 1-4 EEL = 341286.6905 VDWAALS = 216608.3708 EELEC = -2800168.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 87555.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526555.2013 EKtot = 533996.6397 EPtot = -2060551.8410 BOND = 22096.9028 ANGLE = 58332.4555 DIHED = 77325.3810 1-4 NB = 25699.6291 1-4 EEL = 341266.1717 VDWAALS = 216980.7617 EELEC = -2802253.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 87556.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526551.3826 EKtot = 532995.0668 EPtot = -2059546.4494 BOND = 22111.6591 ANGLE = 58595.6529 DIHED = 77384.6505 1-4 NB = 25690.2083 1-4 EEL = 341563.7437 VDWAALS = 216144.2599 EELEC = -2801036.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 87557.000 TEMP(K) = 349.22 PRESS = 0.0 Etot = -1526550.6013 EKtot = 534213.1747 EPtot = -2060763.7760 BOND = 21991.5635 ANGLE = 58474.2236 DIHED = 77561.4824 1-4 NB = 25614.3118 1-4 EEL = 341002.3404 VDWAALS = 218333.8279 EELEC = -2803741.5256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 87558.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526549.4918 EKtot = 532145.5397 EPtot = -2058695.0315 BOND = 21900.7036 ANGLE = 58649.8652 DIHED = 77330.9919 1-4 NB = 25537.9205 1-4 EEL = 341014.3861 VDWAALS = 216682.7572 EELEC = -2799811.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 87559.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526551.9412 EKtot = 533239.7951 EPtot = -2059791.7364 BOND = 22113.5393 ANGLE = 58708.8203 DIHED = 77239.6757 1-4 NB = 25659.0850 1-4 EEL = 340929.4412 VDWAALS = 216740.8308 EELEC = -2801183.1285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 87560.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526551.5011 EKtot = 533333.5460 EPtot = -2059885.0471 BOND = 22091.8915 ANGLE = 58596.2975 DIHED = 77382.5533 1-4 NB = 25544.5490 1-4 EEL = 340782.9697 VDWAALS = 216860.3131 EELEC = -2801143.6211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 87561.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526552.4010 EKtot = 532081.2998 EPtot = -2058633.7008 BOND = 22213.4634 ANGLE = 58464.2994 DIHED = 77343.3181 1-4 NB = 25643.3373 1-4 EEL = 340917.7738 VDWAALS = 216756.8184 EELEC = -2799972.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 87562.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526544.0415 EKtot = 533240.3532 EPtot = -2059784.3947 BOND = 22249.2719 ANGLE = 58711.5660 DIHED = 77373.3225 1-4 NB = 25646.2832 1-4 EEL = 340983.2074 VDWAALS = 215823.3217 EELEC = -2800571.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 87563.000 TEMP(K) = 349.29 PRESS = 0.0 Etot = -1526553.8555 EKtot = 534324.8095 EPtot = -2060878.6650 BOND = 21847.0426 ANGLE = 58557.1760 DIHED = 77462.8155 1-4 NB = 25598.8343 1-4 EEL = 341010.6115 VDWAALS = 217989.1906 EELEC = -2803344.3355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 87564.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526553.1451 EKtot = 533159.2434 EPtot = -2059712.3885 BOND = 22041.4441 ANGLE = 58223.2131 DIHED = 77297.4726 1-4 NB = 25559.4129 1-4 EEL = 341066.2445 VDWAALS = 217422.0856 EELEC = -2801322.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 87565.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526546.9213 EKtot = 532659.9352 EPtot = -2059206.8565 BOND = 22274.7172 ANGLE = 58380.5919 DIHED = 77333.7809 1-4 NB = 25594.4519 1-4 EEL = 341035.2901 VDWAALS = 217602.5674 EELEC = -2801428.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 87566.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526551.7464 EKtot = 533421.6201 EPtot = -2059973.3664 BOND = 21934.9632 ANGLE = 58962.9480 DIHED = 77078.6347 1-4 NB = 25630.0871 1-4 EEL = 340939.5221 VDWAALS = 217072.6911 EELEC = -2801592.2127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 87567.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526555.6749 EKtot = 532687.5694 EPtot = -2059243.2443 BOND = 22123.9484 ANGLE = 58613.3497 DIHED = 77519.6909 1-4 NB = 25736.8368 1-4 EEL = 340792.5852 VDWAALS = 217326.8313 EELEC = -2801356.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 87568.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526551.3726 EKtot = 532912.0880 EPtot = -2059463.4606 BOND = 22019.1019 ANGLE = 58553.6149 DIHED = 77161.2945 1-4 NB = 25763.4415 1-4 EEL = 341093.5937 VDWAALS = 217627.0109 EELEC = -2801681.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 87569.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526547.1658 EKtot = 532365.5749 EPtot = -2058912.7407 BOND = 22158.4252 ANGLE = 58780.1411 DIHED = 77286.2415 1-4 NB = 25665.8888 1-4 EEL = 341152.0148 VDWAALS = 216647.7865 EELEC = -2800603.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 87570.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526552.9499 EKtot = 534043.1333 EPtot = -2060596.0832 BOND = 22143.3736 ANGLE = 58548.2012 DIHED = 77054.5325 1-4 NB = 25620.0775 1-4 EEL = 341033.4141 VDWAALS = 217069.6585 EELEC = -2802065.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 87571.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526549.5495 EKtot = 532701.6726 EPtot = -2059251.2221 BOND = 22348.4356 ANGLE = 58601.3650 DIHED = 77431.6742 1-4 NB = 25620.0991 1-4 EEL = 340843.1009 VDWAALS = 216944.1621 EELEC = -2801040.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 87572.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526548.5256 EKtot = 533324.8867 EPtot = -2059873.4123 BOND = 22175.6295 ANGLE = 58926.2810 DIHED = 77396.5509 1-4 NB = 25707.8491 1-4 EEL = 341027.9837 VDWAALS = 218783.5798 EELEC = -2803891.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 87573.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526550.7255 EKtot = 532490.9672 EPtot = -2059041.6927 BOND = 22150.1907 ANGLE = 58520.7179 DIHED = 77345.0653 1-4 NB = 25639.6319 1-4 EEL = 340693.1714 VDWAALS = 216124.0907 EELEC = -2799514.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 87574.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526551.8517 EKtot = 532868.6498 EPtot = -2059420.5016 BOND = 22121.0745 ANGLE = 58343.1884 DIHED = 77282.7099 1-4 NB = 25742.9450 1-4 EEL = 340997.5109 VDWAALS = 217221.6793 EELEC = -2801129.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 87575.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526550.8118 EKtot = 533005.3769 EPtot = -2059556.1886 BOND = 22021.1593 ANGLE = 58482.8027 DIHED = 77228.0880 1-4 NB = 25598.0093 1-4 EEL = 341204.8669 VDWAALS = 217223.9712 EELEC = -2801315.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 87576.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526551.7354 EKtot = 532546.3163 EPtot = -2059098.0517 BOND = 21845.4148 ANGLE = 58768.6290 DIHED = 77334.2709 1-4 NB = 25689.4687 1-4 EEL = 341005.3606 VDWAALS = 217375.5745 EELEC = -2801116.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 87577.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526553.1594 EKtot = 533739.3536 EPtot = -2060292.5130 BOND = 22102.3360 ANGLE = 58190.2302 DIHED = 77493.7577 1-4 NB = 25717.9593 1-4 EEL = 341153.2611 VDWAALS = 216459.4335 EELEC = -2801409.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 87578.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526548.5219 EKtot = 533194.8944 EPtot = -2059743.4163 BOND = 22240.6086 ANGLE = 58669.8240 DIHED = 77327.8803 1-4 NB = 25713.3087 1-4 EEL = 341115.4808 VDWAALS = 216976.6892 EELEC = -2801787.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 87579.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526551.7914 EKtot = 533565.3568 EPtot = -2060117.1482 BOND = 22054.3830 ANGLE = 58685.2179 DIHED = 77269.6503 1-4 NB = 25578.9900 1-4 EEL = 340937.4726 VDWAALS = 218221.9594 EELEC = -2802864.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 87580.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526550.6094 EKtot = 533225.9100 EPtot = -2059776.5194 BOND = 21891.9341 ANGLE = 58564.7069 DIHED = 77240.7506 1-4 NB = 25638.6745 1-4 EEL = 341178.8029 VDWAALS = 216597.5637 EELEC = -2800888.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 87581.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526549.7861 EKtot = 532981.2160 EPtot = -2059531.0021 BOND = 21889.3968 ANGLE = 58517.4015 DIHED = 77194.6322 1-4 NB = 25600.1297 1-4 EEL = 341192.4506 VDWAALS = 217028.0506 EELEC = -2800953.0635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 87582.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526549.2607 EKtot = 532860.3549 EPtot = -2059409.6156 BOND = 22407.8299 ANGLE = 58624.4718 DIHED = 77131.1840 1-4 NB = 25624.9576 1-4 EEL = 341069.5542 VDWAALS = 217146.6851 EELEC = -2801414.2983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 87583.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526558.6697 EKtot = 532686.7857 EPtot = -2059245.4554 BOND = 22053.2956 ANGLE = 58311.2998 DIHED = 77373.2642 1-4 NB = 25726.5903 1-4 EEL = 341151.8642 VDWAALS = 216625.9988 EELEC = -2800487.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 87584.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526550.6155 EKtot = 532438.2702 EPtot = -2058988.8857 BOND = 21962.5647 ANGLE = 58532.2240 DIHED = 77508.9171 1-4 NB = 25708.8613 1-4 EEL = 341195.1430 VDWAALS = 215809.2795 EELEC = -2799705.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 87585.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526546.4205 EKtot = 532541.6436 EPtot = -2059088.0640 BOND = 21921.6515 ANGLE = 58590.4020 DIHED = 77433.6825 1-4 NB = 25634.0690 1-4 EEL = 340846.6353 VDWAALS = 216249.7280 EELEC = -2799764.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 87586.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526553.8714 EKtot = 532826.9737 EPtot = -2059380.8452 BOND = 22050.8494 ANGLE = 58477.9210 DIHED = 77255.0681 1-4 NB = 25751.8820 1-4 EEL = 341048.9838 VDWAALS = 216972.2323 EELEC = -2800937.7817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 87587.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526554.7139 EKtot = 533549.7513 EPtot = -2060104.4652 BOND = 21703.2418 ANGLE = 58644.1673 DIHED = 77352.5666 1-4 NB = 25683.0311 1-4 EEL = 341069.2359 VDWAALS = 215965.8497 EELEC = -2800522.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 87588.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526548.0409 EKtot = 532539.5432 EPtot = -2059087.5841 BOND = 22240.6955 ANGLE = 58354.8514 DIHED = 77269.9441 1-4 NB = 25683.7820 1-4 EEL = 341186.2110 VDWAALS = 216308.4768 EELEC = -2800131.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 87589.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526552.5585 EKtot = 533308.1157 EPtot = -2059860.6741 BOND = 22226.4180 ANGLE = 58645.6639 DIHED = 77425.4724 1-4 NB = 25581.2877 1-4 EEL = 340856.7092 VDWAALS = 216264.4352 EELEC = -2800860.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 87590.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526549.7954 EKtot = 532787.9834 EPtot = -2059337.7788 BOND = 21990.6469 ANGLE = 58485.1602 DIHED = 77277.8661 1-4 NB = 25725.3336 1-4 EEL = 341042.2987 VDWAALS = 216787.0373 EELEC = -2800646.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 87591.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526547.6266 EKtot = 532584.9308 EPtot = -2059132.5573 BOND = 22100.9182 ANGLE = 58421.0567 DIHED = 77332.0693 1-4 NB = 25669.3492 1-4 EEL = 340917.0287 VDWAALS = 216039.8781 EELEC = -2799612.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 87592.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526551.4730 EKtot = 533358.3967 EPtot = -2059909.8697 BOND = 22126.5711 ANGLE = 58450.0977 DIHED = 77229.0250 1-4 NB = 25712.7963 1-4 EEL = 341393.8913 VDWAALS = 217535.6593 EELEC = -2802357.9104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 87593.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1526552.1537 EKtot = 534106.5517 EPtot = -2060658.7054 BOND = 21823.0753 ANGLE = 58679.1417 DIHED = 77083.7046 1-4 NB = 25708.6379 1-4 EEL = 341103.2317 VDWAALS = 216717.5596 EELEC = -2801774.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 87594.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526552.3564 EKtot = 532114.4628 EPtot = -2058666.8193 BOND = 22315.6980 ANGLE = 58529.3374 DIHED = 77389.6215 1-4 NB = 25492.9868 1-4 EEL = 341093.9654 VDWAALS = 217131.9225 EELEC = -2800620.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 87595.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526554.1392 EKtot = 532789.7048 EPtot = -2059343.8439 BOND = 22187.6191 ANGLE = 58285.4202 DIHED = 77451.2350 1-4 NB = 25535.8834 1-4 EEL = 340963.8103 VDWAALS = 217557.4254 EELEC = -2801325.2372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 87596.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526557.1736 EKtot = 533426.6074 EPtot = -2059983.7810 BOND = 22093.9634 ANGLE = 58636.9956 DIHED = 77317.3875 1-4 NB = 25610.1592 1-4 EEL = 341144.7194 VDWAALS = 217552.5458 EELEC = -2802339.5519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 87597.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526561.5898 EKtot = 532951.0152 EPtot = -2059512.6050 BOND = 22145.9434 ANGLE = 58372.2547 DIHED = 77211.7011 1-4 NB = 25863.6628 1-4 EEL = 341344.8777 VDWAALS = 217443.7840 EELEC = -2801894.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 87598.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526557.7663 EKtot = 533358.3169 EPtot = -2059916.0832 BOND = 22030.6086 ANGLE = 58742.7241 DIHED = 77254.8407 1-4 NB = 25774.1176 1-4 EEL = 341294.3113 VDWAALS = 218084.5843 EELEC = -2803097.2698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 87599.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526559.0605 EKtot = 533116.9921 EPtot = -2059676.0525 BOND = 22087.5609 ANGLE = 58455.6020 DIHED = 77408.3015 1-4 NB = 25616.5545 1-4 EEL = 340793.8589 VDWAALS = 216703.1170 EELEC = -2800741.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 87600.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526549.7990 EKtot = 532716.9128 EPtot = -2059266.7118 BOND = 22249.9551 ANGLE = 58427.9723 DIHED = 77296.4832 1-4 NB = 25500.9114 1-4 EEL = 341084.6481 VDWAALS = 217450.1730 EELEC = -2801276.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 87600.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526555.9910 EKtot = 533070.6079 EPtot = -2059626.5988 BOND = 22067.2610 ANGLE = 58586.4041 DIHED = 77357.3166 1-4 NB = 25663.5185 1-4 EEL = 341041.2105 VDWAALS = 217177.6360 EELEC = -2801519.9456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 87600.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 4.5897 EKtot = 469.7142 EPtot = 471.0301 BOND = 131.3943 ANGLE = 198.1480 DIHED = 103.6187 1-4 NB = 77.9064 1-4 EEL = 172.4680 VDWAALS = 762.0200 EELEC = 959.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.0040 Ewald error estimate: 0.1822E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11766.19 25.66 | Nonbond 32012.41 69.80 | Bond 11.91 0.03 | Angle 96.64 0.21 | Dihedral 383.36 0.84 | Shake 806.88 1.76 | RunMD 784.78 1.71 | Other 0.63 0.00 | ------------------------------ | Total 45862.80 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4369.86 9.53 | Build List 1483.45 3.23 | --------------------------------- | Total 5853.31 12.76 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16435.60 35.84 | Exclude Masked 450.97 0.98 | Other 1495.71 3.26 | --------------------------------- | Total 18382.27 40.08 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 519.75 1.13 | Grid Charges 543.56 1.19 | Scalar Sum 1977.07 4.31 | Gradient Sum 814.63 1.78 | FFT 3686.60 8.04 | --------------------------------- | Total 7541.61 16.44 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.09 0.48 | Image Reassign 14.98 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.84 0.51 | Master Setup CPU time: 5.93 seconds | Master NonSetup CPU time: 47827.26 seconds | Master Total CPU time: 47833.18 seconds 13.29 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47913 seconds | Master Total wall time: 47919 seconds 13.31 hours