------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 01/04/2009 at 00:09:11 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod270.out | INPCRD: 123_1SVT_chainA_apo_prod269.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod270.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod270.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &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 = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 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 = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 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 =264800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 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) = 264801.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318105.4528 EKtot = 77919.5579 EPtot = -396025.0108 BOND = 1439.2055 ANGLE = 3721.7654 DIHED = 5399.4798 1-4 NB = 1810.1016 1-4 EEL = 24378.7703 VDWAALS = 52592.4433 EELEC = -485366.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 264802.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318104.0542 EKtot = 78122.5353 EPtot = -396226.5895 BOND = 1376.0464 ANGLE = 3729.8586 DIHED = 5415.7648 1-4 NB = 1779.2042 1-4 EEL = 24442.8673 VDWAALS = 52066.5728 EELEC = -485036.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6145E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 264803.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318104.0720 EKtot = 78159.7454 EPtot = -396263.8174 BOND = 1389.5918 ANGLE = 3773.9420 DIHED = 5413.6371 1-4 NB = 1779.3316 1-4 EEL = 24325.8967 VDWAALS = 52672.9428 EELEC = -485619.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 264804.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318105.8734 EKtot = 78355.6019 EPtot = -396461.4753 BOND = 1408.0867 ANGLE = 3733.8713 DIHED = 5387.6257 1-4 NB = 1784.8380 1-4 EEL = 24298.4440 VDWAALS = 52225.8018 EELEC = -485300.1428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 264805.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318103.9689 EKtot = 78136.1355 EPtot = -396240.1044 BOND = 1429.5323 ANGLE = 3767.7022 DIHED = 5398.5669 1-4 NB = 1810.4942 1-4 EEL = 24407.4226 VDWAALS = 52483.7388 EELEC = -485537.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 264806.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318104.5010 EKtot = 78308.5620 EPtot = -396413.0630 BOND = 1384.9175 ANGLE = 3775.6665 DIHED = 5376.6541 1-4 NB = 1794.8168 1-4 EEL = 24466.6013 VDWAALS = 52305.6393 EELEC = -485517.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 264807.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318105.1185 EKtot = 78239.3640 EPtot = -396344.4825 BOND = 1374.7942 ANGLE = 3697.1786 DIHED = 5405.5111 1-4 NB = 1768.9750 1-4 EEL = 24397.9870 VDWAALS = 52465.5872 EELEC = -485454.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 264808.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318105.0279 EKtot = 78378.5733 EPtot = -396483.6012 BOND = 1357.4122 ANGLE = 3737.3049 DIHED = 5387.4326 1-4 NB = 1807.6184 1-4 EEL = 24384.4662 VDWAALS = 52467.2818 EELEC = -485625.1173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 264809.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318105.7316 EKtot = 78186.9684 EPtot = -396292.7000 BOND = 1437.8048 ANGLE = 3724.0349 DIHED = 5397.3000 1-4 NB = 1794.5363 1-4 EEL = 24441.8882 VDWAALS = 52700.6402 EELEC = -485788.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 264810.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318105.0578 EKtot = 77905.9397 EPtot = -396010.9975 BOND = 1452.3207 ANGLE = 3676.8329 DIHED = 5396.6078 1-4 NB = 1767.6189 1-4 EEL = 24448.3046 VDWAALS = 52606.1876 EELEC = -485358.8699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 264811.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318105.5549 EKtot = 78286.8889 EPtot = -396392.4438 BOND = 1437.5805 ANGLE = 3755.2847 DIHED = 5398.9589 1-4 NB = 1763.0805 1-4 EEL = 24303.7511 VDWAALS = 52019.2201 EELEC = -485070.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 264812.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318106.3515 EKtot = 78248.5081 EPtot = -396354.8596 BOND = 1432.3561 ANGLE = 3686.8629 DIHED = 5361.0250 1-4 NB = 1800.1426 1-4 EEL = 24361.6361 VDWAALS = 52575.6435 EELEC = -485572.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 264813.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318104.5519 EKtot = 78197.0920 EPtot = -396301.6439 BOND = 1441.6231 ANGLE = 3667.0346 DIHED = 5378.9849 1-4 NB = 1764.8293 1-4 EEL = 24397.8948 VDWAALS = 52091.4050 EELEC = -485043.4157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 264814.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318104.3606 EKtot = 78172.1127 EPtot = -396276.4733 BOND = 1415.8746 ANGLE = 3642.9513 DIHED = 5355.0595 1-4 NB = 1820.3926 1-4 EEL = 24456.2468 VDWAALS = 52247.5342 EELEC = -485214.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 264815.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318105.3963 EKtot = 77902.2503 EPtot = -396007.6466 BOND = 1374.2467 ANGLE = 3634.2972 DIHED = 5398.4514 1-4 NB = 1794.1470 1-4 EEL = 24381.8476 VDWAALS = 51958.1483 EELEC = -484548.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 264816.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318102.9788 EKtot = 77945.2349 EPtot = -396048.2137 BOND = 1395.1507 ANGLE = 3752.9166 DIHED = 5385.5978 1-4 NB = 1813.6389 1-4 EEL = 24398.4933 VDWAALS = 52510.4660 EELEC = -485304.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 264817.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318103.7348 EKtot = 78040.5887 EPtot = -396144.3235 BOND = 1335.7432 ANGLE = 3687.6919 DIHED = 5396.0404 1-4 NB = 1794.0376 1-4 EEL = 24407.8452 VDWAALS = 52295.3213 EELEC = -485061.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 264818.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318104.5911 EKtot = 78253.4858 EPtot = -396358.0769 BOND = 1362.3828 ANGLE = 3595.0967 DIHED = 5371.1477 1-4 NB = 1811.5841 1-4 EEL = 24520.0825 VDWAALS = 52203.0431 EELEC = -485221.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 264819.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318105.8311 EKtot = 78275.9978 EPtot = -396381.8289 BOND = 1365.1837 ANGLE = 3645.4786 DIHED = 5382.4107 1-4 NB = 1800.8936 1-4 EEL = 24420.3907 VDWAALS = 52069.6523 EELEC = -485065.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 264820.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318103.7883 EKtot = 78237.1013 EPtot = -396340.8896 BOND = 1435.3888 ANGLE = 3605.2749 DIHED = 5435.0373 1-4 NB = 1806.6819 1-4 EEL = 24447.0265 VDWAALS = 52577.0512 EELEC = -485647.3501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 264821.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318104.2258 EKtot = 78127.4377 EPtot = -396231.6635 BOND = 1378.6314 ANGLE = 3701.1486 DIHED = 5407.0253 1-4 NB = 1779.4667 1-4 EEL = 24439.7137 VDWAALS = 52576.8856 EELEC = -485514.5348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 264822.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318102.8985 EKtot = 77855.2092 EPtot = -395958.1076 BOND = 1389.7703 ANGLE = 3710.6051 DIHED = 5391.0551 1-4 NB = 1771.3467 1-4 EEL = 24360.3212 VDWAALS = 51930.6797 EELEC = -484511.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 264823.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318104.3106 EKtot = 78183.0253 EPtot = -396287.3359 BOND = 1397.6227 ANGLE = 3747.7032 DIHED = 5387.8697 1-4 NB = 1751.5696 1-4 EEL = 24421.0409 VDWAALS = 52213.6502 EELEC = -485206.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 264824.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318104.5583 EKtot = 78055.1509 EPtot = -396159.7092 BOND = 1413.4563 ANGLE = 3784.6350 DIHED = 5413.4494 1-4 NB = 1756.5408 1-4 EEL = 24394.3273 VDWAALS = 52842.7316 EELEC = -485764.8497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 264825.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318104.5799 EKtot = 77959.1808 EPtot = -396063.7606 BOND = 1361.4781 ANGLE = 3752.6563 DIHED = 5413.8007 1-4 NB = 1792.7469 1-4 EEL = 24425.8615 VDWAALS = 52852.3243 EELEC = -485662.6283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 264826.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318104.3346 EKtot = 78016.1435 EPtot = -396120.4781 BOND = 1389.4006 ANGLE = 3768.4467 DIHED = 5403.8946 1-4 NB = 1818.6621 1-4 EEL = 24382.3274 VDWAALS = 52613.3648 EELEC = -485496.5742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 264827.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318103.0427 EKtot = 78037.3921 EPtot = -396140.4348 BOND = 1396.2256 ANGLE = 3700.1337 DIHED = 5405.6334 1-4 NB = 1784.1162 1-4 EEL = 24404.1838 VDWAALS = 52445.2473 EELEC = -485275.9747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 264828.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318103.9906 EKtot = 78035.1842 EPtot = -396139.1749 BOND = 1359.7249 ANGLE = 3708.0050 DIHED = 5412.1474 1-4 NB = 1796.3822 1-4 EEL = 24376.8749 VDWAALS = 52098.2190 EELEC = -484890.5282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 264829.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318104.4765 EKtot = 78094.8235 EPtot = -396199.3000 BOND = 1389.8594 ANGLE = 3602.8382 DIHED = 5377.9292 1-4 NB = 1848.5847 1-4 EEL = 24453.1744 VDWAALS = 52438.9484 EELEC = -485310.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 264830.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318103.4086 EKtot = 78151.0469 EPtot = -396254.4554 BOND = 1416.4866 ANGLE = 3601.9216 DIHED = 5379.1657 1-4 NB = 1774.4088 1-4 EEL = 24348.3935 VDWAALS = 52765.7178 EELEC = -485540.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 264831.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318103.4244 EKtot = 77790.9693 EPtot = -395894.3937 BOND = 1334.2141 ANGLE = 3766.3503 DIHED = 5430.6271 1-4 NB = 1762.0026 1-4 EEL = 24416.4091 VDWAALS = 52248.3986 EELEC = -484852.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 264832.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318106.1534 EKtot = 78085.0707 EPtot = -396191.2241 BOND = 1382.8566 ANGLE = 3617.7679 DIHED = 5390.0270 1-4 NB = 1794.3321 1-4 EEL = 24401.8479 VDWAALS = 52263.5063 EELEC = -485041.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 264833.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318104.5299 EKtot = 77929.5525 EPtot = -396034.0825 BOND = 1365.5456 ANGLE = 3688.0389 DIHED = 5397.0253 1-4 NB = 1813.5669 1-4 EEL = 24397.1954 VDWAALS = 52182.6377 EELEC = -484878.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 264834.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318105.0003 EKtot = 78167.2612 EPtot = -396272.2615 BOND = 1373.3922 ANGLE = 3664.6578 DIHED = 5375.3506 1-4 NB = 1788.9768 1-4 EEL = 24350.6507 VDWAALS = 52445.5911 EELEC = -485270.8806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 264835.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318104.5310 EKtot = 78227.5749 EPtot = -396332.1059 BOND = 1390.9327 ANGLE = 3636.2438 DIHED = 5418.0133 1-4 NB = 1783.0597 1-4 EEL = 24407.0628 VDWAALS = 53010.8462 EELEC = -485978.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 264836.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318106.6392 EKtot = 78352.4131 EPtot = -396459.0522 BOND = 1389.2585 ANGLE = 3669.7275 DIHED = 5412.9380 1-4 NB = 1799.8323 1-4 EEL = 24444.5440 VDWAALS = 52168.5314 EELEC = -485343.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 264837.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318104.4944 EKtot = 78171.8945 EPtot = -396276.3889 BOND = 1401.2226 ANGLE = 3705.5893 DIHED = 5371.2918 1-4 NB = 1777.0829 1-4 EEL = 24454.1944 VDWAALS = 52279.2858 EELEC = -485265.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 264838.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318103.9238 EKtot = 77933.9452 EPtot = -396037.8691 BOND = 1383.4412 ANGLE = 3651.1311 DIHED = 5375.1863 1-4 NB = 1773.0880 1-4 EEL = 24355.0742 VDWAALS = 52160.0440 EELEC = -484735.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 264839.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318104.9198 EKtot = 78398.7660 EPtot = -396503.6859 BOND = 1424.6419 ANGLE = 3631.7523 DIHED = 5376.1279 1-4 NB = 1805.2795 1-4 EEL = 24351.8286 VDWAALS = 52095.5653 EELEC = -485188.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 264840.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318104.3446 EKtot = 77881.7624 EPtot = -395986.1070 BOND = 1416.6977 ANGLE = 3697.5770 DIHED = 5340.4106 1-4 NB = 1800.7153 1-4 EEL = 24444.1984 VDWAALS = 52538.5865 EELEC = -485224.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 264841.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318104.0574 EKtot = 78038.0288 EPtot = -396142.0862 BOND = 1411.5661 ANGLE = 3676.3638 DIHED = 5428.0875 1-4 NB = 1774.5307 1-4 EEL = 24331.1034 VDWAALS = 51655.9977 EELEC = -484419.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 264842.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318103.6027 EKtot = 78194.2218 EPtot = -396297.8245 BOND = 1418.7261 ANGLE = 3735.5956 DIHED = 5446.8856 1-4 NB = 1782.5184 1-4 EEL = 24338.8703 VDWAALS = 52541.6281 EELEC = -485562.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 264843.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318103.9440 EKtot = 78120.1426 EPtot = -396224.0866 BOND = 1414.9977 ANGLE = 3769.4192 DIHED = 5378.1060 1-4 NB = 1751.4393 1-4 EEL = 24363.2810 VDWAALS = 52186.9871 EELEC = -485088.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 264844.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318104.5216 EKtot = 78182.2397 EPtot = -396286.7614 BOND = 1370.3008 ANGLE = 3700.0179 DIHED = 5410.2600 1-4 NB = 1799.1892 1-4 EEL = 24400.1996 VDWAALS = 52002.4313 EELEC = -484969.1601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 264845.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318105.1011 EKtot = 77934.7391 EPtot = -396039.8402 BOND = 1362.1039 ANGLE = 3722.6633 DIHED = 5406.9231 1-4 NB = 1760.0634 1-4 EEL = 24379.0871 VDWAALS = 52214.3171 EELEC = -484884.9982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 264846.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318104.4802 EKtot = 78108.9188 EPtot = -396213.3990 BOND = 1361.4378 ANGLE = 3658.1950 DIHED = 5393.8854 1-4 NB = 1772.0677 1-4 EEL = 24382.6576 VDWAALS = 52567.7023 EELEC = -485349.3447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 264847.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318104.4360 EKtot = 78332.1224 EPtot = -396436.5584 BOND = 1395.0335 ANGLE = 3726.4665 DIHED = 5375.4228 1-4 NB = 1791.3276 1-4 EEL = 24326.3531 VDWAALS = 52565.4999 EELEC = -485616.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 264848.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318103.1442 EKtot = 77840.9752 EPtot = -395944.1194 BOND = 1462.8106 ANGLE = 3695.8016 DIHED = 5421.3534 1-4 NB = 1779.6588 1-4 EEL = 24362.4799 VDWAALS = 52627.9336 EELEC = -485294.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 264849.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318104.1629 EKtot = 77989.8742 EPtot = -396094.0371 BOND = 1434.6135 ANGLE = 3705.4461 DIHED = 5352.9261 1-4 NB = 1784.2291 1-4 EEL = 24380.0863 VDWAALS = 52675.8717 EELEC = -485427.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 264850.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318105.3049 EKtot = 78137.2686 EPtot = -396242.5735 BOND = 1367.4095 ANGLE = 3727.7453 DIHED = 5382.4929 1-4 NB = 1794.3286 1-4 EEL = 24403.6601 VDWAALS = 52445.0672 EELEC = -485363.2772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 264851.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318103.9696 EKtot = 78457.6863 EPtot = -396561.6559 BOND = 1417.7282 ANGLE = 3610.2234 DIHED = 5394.8795 1-4 NB = 1789.5357 1-4 EEL = 24385.7128 VDWAALS = 52139.4485 EELEC = -485299.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 264852.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318104.8632 EKtot = 78283.0703 EPtot = -396387.9335 BOND = 1380.2157 ANGLE = 3637.1751 DIHED = 5383.3598 1-4 NB = 1778.3257 1-4 EEL = 24446.4418 VDWAALS = 52291.0399 EELEC = -485304.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 264853.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318102.0981 EKtot = 77959.6306 EPtot = -396061.7287 BOND = 1378.3772 ANGLE = 3819.1488 DIHED = 5347.2314 1-4 NB = 1791.1576 1-4 EEL = 24432.9223 VDWAALS = 52580.0464 EELEC = -485410.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 264854.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318103.4648 EKtot = 77870.4152 EPtot = -395973.8800 BOND = 1410.6338 ANGLE = 3708.2973 DIHED = 5404.6074 1-4 NB = 1785.2098 1-4 EEL = 24386.1552 VDWAALS = 52369.4384 EELEC = -485038.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 264855.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318103.7268 EKtot = 78041.6825 EPtot = -396145.4094 BOND = 1386.6770 ANGLE = 3679.4873 DIHED = 5366.8125 1-4 NB = 1763.6111 1-4 EEL = 24394.3413 VDWAALS = 52359.4719 EELEC = -485095.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 264856.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318103.8524 EKtot = 77969.6518 EPtot = -396073.5043 BOND = 1460.7217 ANGLE = 3651.1013 DIHED = 5352.1976 1-4 NB = 1770.0809 1-4 EEL = 24344.3785 VDWAALS = 52506.4767 EELEC = -485158.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 264857.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318104.3012 EKtot = 78362.3071 EPtot = -396466.6084 BOND = 1356.9141 ANGLE = 3733.8556 DIHED = 5350.4777 1-4 NB = 1822.0494 1-4 EEL = 24375.0416 VDWAALS = 52632.9276 EELEC = -485737.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 264858.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318103.1396 EKtot = 78061.8082 EPtot = -396164.9478 BOND = 1385.2548 ANGLE = 3800.4573 DIHED = 5369.1028 1-4 NB = 1789.4261 1-4 EEL = 24291.3695 VDWAALS = 52113.6340 EELEC = -484914.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 264859.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318103.2412 EKtot = 77954.4406 EPtot = -396057.6818 BOND = 1384.6780 ANGLE = 3725.0428 DIHED = 5337.8571 1-4 NB = 1772.4317 1-4 EEL = 24392.5866 VDWAALS = 52207.3251 EELEC = -484877.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 264860.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318102.6106 EKtot = 77982.6674 EPtot = -396085.2779 BOND = 1439.7999 ANGLE = 3736.4819 DIHED = 5418.5351 1-4 NB = 1760.4628 1-4 EEL = 24357.1023 VDWAALS = 52702.2610 EELEC = -485499.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 264861.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -318105.6664 EKtot = 78599.9963 EPtot = -396705.6627 BOND = 1363.1431 ANGLE = 3669.4753 DIHED = 5400.1018 1-4 NB = 1775.1907 1-4 EEL = 24388.1106 VDWAALS = 52623.1087 EELEC = -485924.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 264862.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318103.6356 EKtot = 78067.5348 EPtot = -396171.1704 BOND = 1459.8176 ANGLE = 3701.0878 DIHED = 5369.6953 1-4 NB = 1796.9850 1-4 EEL = 24384.5429 VDWAALS = 52658.1945 EELEC = -485541.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 264863.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318105.4325 EKtot = 78296.1192 EPtot = -396401.5516 BOND = 1365.7397 ANGLE = 3664.4571 DIHED = 5358.7672 1-4 NB = 1811.8659 1-4 EEL = 24404.9665 VDWAALS = 52520.5279 EELEC = -485527.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 264864.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318104.5432 EKtot = 78286.6857 EPtot = -396391.2288 BOND = 1403.0022 ANGLE = 3743.7988 DIHED = 5412.8891 1-4 NB = 1789.2972 1-4 EEL = 24325.8219 VDWAALS = 52402.1341 EELEC = -485468.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 264865.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318102.2878 EKtot = 78144.1137 EPtot = -396246.4014 BOND = 1429.6847 ANGLE = 3722.3794 DIHED = 5376.0986 1-4 NB = 1807.4300 1-4 EEL = 24454.3042 VDWAALS = 52502.4804 EELEC = -485538.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 264866.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318103.6985 EKtot = 77859.6255 EPtot = -395963.3240 BOND = 1429.9477 ANGLE = 3760.7714 DIHED = 5365.3104 1-4 NB = 1779.5786 1-4 EEL = 24333.5665 VDWAALS = 53285.1638 EELEC = -485917.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 264867.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318103.6980 EKtot = 78107.6004 EPtot = -396211.2984 BOND = 1438.7887 ANGLE = 3707.0015 DIHED = 5373.1286 1-4 NB = 1820.7826 1-4 EEL = 24476.4279 VDWAALS = 52321.5197 EELEC = -485348.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 264868.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318103.5480 EKtot = 77953.6853 EPtot = -396057.2333 BOND = 1368.3213 ANGLE = 3673.2307 DIHED = 5393.2419 1-4 NB = 1766.9080 1-4 EEL = 24348.8790 VDWAALS = 52287.9042 EELEC = -484895.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 264869.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318103.2910 EKtot = 78057.1221 EPtot = -396160.4131 BOND = 1391.9488 ANGLE = 3766.6203 DIHED = 5400.6466 1-4 NB = 1798.6630 1-4 EEL = 24407.0329 VDWAALS = 52264.0549 EELEC = -485189.3796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 264870.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318103.7673 EKtot = 78271.4430 EPtot = -396375.2103 BOND = 1381.0396 ANGLE = 3766.3376 DIHED = 5415.6328 1-4 NB = 1775.5558 1-4 EEL = 24350.2773 VDWAALS = 52070.1316 EELEC = -485134.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 264871.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318103.5612 EKtot = 78126.5499 EPtot = -396230.1111 BOND = 1435.0575 ANGLE = 3707.1782 DIHED = 5424.4749 1-4 NB = 1775.9227 1-4 EEL = 24426.4086 VDWAALS = 52564.8972 EELEC = -485564.0502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 264872.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318102.0910 EKtot = 77835.6450 EPtot = -395937.7359 BOND = 1390.8925 ANGLE = 3795.3574 DIHED = 5382.1764 1-4 NB = 1753.7645 1-4 EEL = 24366.7711 VDWAALS = 52393.0788 EELEC = -485019.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 264873.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318103.7861 EKtot = 78266.4607 EPtot = -396370.2469 BOND = 1428.5831 ANGLE = 3702.1500 DIHED = 5391.6605 1-4 NB = 1792.0998 1-4 EEL = 24416.7120 VDWAALS = 53171.1206 EELEC = -486272.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 264874.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318102.3388 EKtot = 77742.9902 EPtot = -395845.3290 BOND = 1418.2980 ANGLE = 3761.0957 DIHED = 5413.2376 1-4 NB = 1777.4162 1-4 EEL = 24383.1979 VDWAALS = 52598.4699 EELEC = -485197.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 264875.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318104.0957 EKtot = 78286.8457 EPtot = -396390.9414 BOND = 1394.2870 ANGLE = 3749.7312 DIHED = 5428.9767 1-4 NB = 1763.8912 1-4 EEL = 24400.0845 VDWAALS = 52563.1589 EELEC = -485691.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 264876.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318104.8452 EKtot = 78029.6675 EPtot = -396134.5128 BOND = 1399.7854 ANGLE = 3738.6669 DIHED = 5444.5520 1-4 NB = 1771.7357 1-4 EEL = 24447.5883 VDWAALS = 52364.0931 EELEC = -485300.9342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 264877.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318103.2647 EKtot = 77870.3022 EPtot = -395973.5670 BOND = 1453.9941 ANGLE = 3696.5628 DIHED = 5382.4339 1-4 NB = 1776.3055 1-4 EEL = 24396.2052 VDWAALS = 52772.5120 EELEC = -485451.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 264878.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318104.5079 EKtot = 78340.3983 EPtot = -396444.9063 BOND = 1449.8061 ANGLE = 3665.9876 DIHED = 5400.0396 1-4 NB = 1786.0103 1-4 EEL = 24331.8524 VDWAALS = 52004.6660 EELEC = -485083.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 264879.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318104.7285 EKtot = 78177.9600 EPtot = -396282.6885 BOND = 1380.6629 ANGLE = 3759.5263 DIHED = 5387.3619 1-4 NB = 1752.2743 1-4 EEL = 24386.9173 VDWAALS = 52408.4293 EELEC = -485357.8604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 264880.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318104.3242 EKtot = 77998.8309 EPtot = -396103.1551 BOND = 1361.1552 ANGLE = 3602.1925 DIHED = 5391.7891 1-4 NB = 1791.9435 1-4 EEL = 24449.0484 VDWAALS = 52380.2117 EELEC = -485079.4957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 264881.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318104.4025 EKtot = 78064.4852 EPtot = -396168.8877 BOND = 1362.4850 ANGLE = 3717.0055 DIHED = 5374.2469 1-4 NB = 1814.3656 1-4 EEL = 24395.2964 VDWAALS = 52242.7402 EELEC = -485075.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 264882.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318102.6311 EKtot = 77943.8227 EPtot = -396046.4538 BOND = 1420.3837 ANGLE = 3703.2698 DIHED = 5368.4684 1-4 NB = 1764.3276 1-4 EEL = 24391.9474 VDWAALS = 52001.3462 EELEC = -484696.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 264883.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318104.0246 EKtot = 78147.0540 EPtot = -396251.0786 BOND = 1373.1882 ANGLE = 3760.5395 DIHED = 5375.4513 1-4 NB = 1776.9580 1-4 EEL = 24436.0474 VDWAALS = 52594.6621 EELEC = -485567.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 264884.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318103.1790 EKtot = 77843.3802 EPtot = -395946.5592 BOND = 1348.9709 ANGLE = 3747.9713 DIHED = 5385.6804 1-4 NB = 1789.7388 1-4 EEL = 24327.3818 VDWAALS = 52227.7706 EELEC = -484774.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 264885.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318103.7571 EKtot = 78169.3290 EPtot = -396273.0861 BOND = 1349.4678 ANGLE = 3635.6870 DIHED = 5382.8376 1-4 NB = 1804.2124 1-4 EEL = 24423.9114 VDWAALS = 52593.8930 EELEC = -485463.0953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 264886.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318104.7182 EKtot = 77926.8303 EPtot = -396031.5485 BOND = 1348.6714 ANGLE = 3696.3764 DIHED = 5375.3204 1-4 NB = 1793.1636 1-4 EEL = 24367.0723 VDWAALS = 52732.9820 EELEC = -485345.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 264887.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318103.4983 EKtot = 78226.3003 EPtot = -396329.7986 BOND = 1401.7506 ANGLE = 3705.9220 DIHED = 5363.8600 1-4 NB = 1816.1589 1-4 EEL = 24350.0235 VDWAALS = 52458.6585 EELEC = -485426.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 264888.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318104.8796 EKtot = 78208.8114 EPtot = -396313.6911 BOND = 1406.3667 ANGLE = 3721.7428 DIHED = 5343.7363 1-4 NB = 1775.2878 1-4 EEL = 24382.7921 VDWAALS = 52933.1746 EELEC = -485876.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 264889.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318103.3214 EKtot = 77875.3807 EPtot = -395978.7021 BOND = 1360.6957 ANGLE = 3677.3601 DIHED = 5369.1841 1-4 NB = 1789.1912 1-4 EEL = 24393.9768 VDWAALS = 52289.7666 EELEC = -484858.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 264890.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318103.7149 EKtot = 78201.9736 EPtot = -396305.6886 BOND = 1355.1208 ANGLE = 3610.3682 DIHED = 5333.7069 1-4 NB = 1789.4197 1-4 EEL = 24357.6408 VDWAALS = 52812.0250 EELEC = -485563.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 264891.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318103.2556 EKtot = 77761.4427 EPtot = -395864.6983 BOND = 1412.5872 ANGLE = 3679.8665 DIHED = 5367.4670 1-4 NB = 1834.1535 1-4 EEL = 24363.7003 VDWAALS = 52304.6630 EELEC = -484827.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 264892.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318104.7110 EKtot = 78165.4311 EPtot = -396270.1421 BOND = 1361.2034 ANGLE = 3626.3018 DIHED = 5381.7949 1-4 NB = 1792.6964 1-4 EEL = 24456.2110 VDWAALS = 52327.0590 EELEC = -485215.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 264893.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318104.5013 EKtot = 77938.7838 EPtot = -396043.2851 BOND = 1424.7668 ANGLE = 3650.8422 DIHED = 5382.0877 1-4 NB = 1779.4709 1-4 EEL = 24355.4916 VDWAALS = 52734.6385 EELEC = -485370.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 264894.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318105.6881 EKtot = 77993.5223 EPtot = -396099.2104 BOND = 1395.2487 ANGLE = 3633.6150 DIHED = 5348.3826 1-4 NB = 1770.7643 1-4 EEL = 24345.1466 VDWAALS = 52544.4347 EELEC = -485136.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 264895.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318105.3104 EKtot = 78088.4706 EPtot = -396193.7810 BOND = 1421.6705 ANGLE = 3739.3209 DIHED = 5353.5191 1-4 NB = 1784.2499 1-4 EEL = 24394.5689 VDWAALS = 52540.4315 EELEC = -485427.5418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 264896.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318104.4978 EKtot = 78315.9918 EPtot = -396420.4896 BOND = 1411.6713 ANGLE = 3747.6336 DIHED = 5358.7677 1-4 NB = 1756.7538 1-4 EEL = 24391.3239 VDWAALS = 52108.1604 EELEC = -485194.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 264897.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318103.9913 EKtot = 78187.0536 EPtot = -396291.0449 BOND = 1399.9074 ANGLE = 3724.9528 DIHED = 5396.3348 1-4 NB = 1784.3560 1-4 EEL = 24397.6197 VDWAALS = 52370.2152 EELEC = -485364.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 264898.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318104.7415 EKtot = 78061.1725 EPtot = -396165.9140 BOND = 1356.3648 ANGLE = 3674.3939 DIHED = 5381.6784 1-4 NB = 1789.8619 1-4 EEL = 24417.7461 VDWAALS = 52606.1973 EELEC = -485392.1565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 264899.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318104.6877 EKtot = 78420.8411 EPtot = -396525.5288 BOND = 1412.8101 ANGLE = 3681.5912 DIHED = 5370.2657 1-4 NB = 1793.5974 1-4 EEL = 24377.1497 VDWAALS = 52685.3954 EELEC = -485846.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 264900.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318103.2366 EKtot = 77921.4535 EPtot = -396024.6901 BOND = 1386.8709 ANGLE = 3709.9730 DIHED = 5419.9956 1-4 NB = 1775.7562 1-4 EEL = 24320.1446 VDWAALS = 52552.6129 EELEC = -485190.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 264901.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318104.0478 EKtot = 77896.2907 EPtot = -396000.3385 BOND = 1410.8935 ANGLE = 3714.4072 DIHED = 5420.8083 1-4 NB = 1788.0924 1-4 EEL = 24386.3957 VDWAALS = 52457.5671 EELEC = -485178.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 264902.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318104.1095 EKtot = 78142.5995 EPtot = -396246.7090 BOND = 1371.3093 ANGLE = 3720.7346 DIHED = 5381.0059 1-4 NB = 1796.9444 1-4 EEL = 24432.5716 VDWAALS = 52644.7691 EELEC = -485594.0439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 264903.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318105.3527 EKtot = 78222.2996 EPtot = -396327.6523 BOND = 1364.4805 ANGLE = 3731.2229 DIHED = 5322.8395 1-4 NB = 1784.1148 1-4 EEL = 24342.1869 VDWAALS = 52138.9694 EELEC = -485011.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 264904.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318104.7603 EKtot = 77826.2623 EPtot = -395931.0226 BOND = 1367.0675 ANGLE = 3680.5081 DIHED = 5395.9331 1-4 NB = 1814.8201 1-4 EEL = 24449.7291 VDWAALS = 52344.5144 EELEC = -484983.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 264905.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318102.9144 EKtot = 77989.2715 EPtot = -396092.1859 BOND = 1421.1502 ANGLE = 3728.1641 DIHED = 5377.3388 1-4 NB = 1771.2247 1-4 EEL = 24330.7478 VDWAALS = 52306.8944 EELEC = -485027.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 264906.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318104.6939 EKtot = 78131.3242 EPtot = -396236.0181 BOND = 1375.9421 ANGLE = 3742.9823 DIHED = 5371.8943 1-4 NB = 1794.8508 1-4 EEL = 24342.7990 VDWAALS = 52495.3349 EELEC = -485359.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 264907.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318105.7832 EKtot = 78438.8439 EPtot = -396544.6272 BOND = 1412.3867 ANGLE = 3683.9603 DIHED = 5403.4632 1-4 NB = 1778.1377 1-4 EEL = 24373.5943 VDWAALS = 52492.5995 EELEC = -485688.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 264908.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318104.3457 EKtot = 78018.6269 EPtot = -396122.9726 BOND = 1388.0043 ANGLE = 3637.9805 DIHED = 5330.4691 1-4 NB = 1782.4934 1-4 EEL = 24346.4504 VDWAALS = 52287.7525 EELEC = -484896.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 264909.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318105.5140 EKtot = 78073.5184 EPtot = -396179.0324 BOND = 1383.8732 ANGLE = 3749.2357 DIHED = 5386.7085 1-4 NB = 1794.5525 1-4 EEL = 24370.4471 VDWAALS = 52930.6044 EELEC = -485794.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 264910.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318103.0343 EKtot = 78077.1281 EPtot = -396180.1624 BOND = 1381.2461 ANGLE = 3738.6254 DIHED = 5367.9311 1-4 NB = 1782.3365 1-4 EEL = 24431.3826 VDWAALS = 52720.5695 EELEC = -485602.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 264911.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318104.1012 EKtot = 78191.9367 EPtot = -396296.0378 BOND = 1419.5386 ANGLE = 3732.7637 DIHED = 5370.6883 1-4 NB = 1761.9221 1-4 EEL = 24323.9656 VDWAALS = 52440.3491 EELEC = -485345.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 264912.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318104.9275 EKtot = 78262.1627 EPtot = -396367.0901 BOND = 1394.6597 ANGLE = 3733.3613 DIHED = 5385.4975 1-4 NB = 1806.3579 1-4 EEL = 24386.1199 VDWAALS = 52377.2800 EELEC = -485450.3663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 264913.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318103.7970 EKtot = 77817.7655 EPtot = -395921.5624 BOND = 1393.0623 ANGLE = 3815.4603 DIHED = 5382.1758 1-4 NB = 1779.2381 1-4 EEL = 24347.9923 VDWAALS = 52330.0632 EELEC = -484969.5546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 264914.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318104.6463 EKtot = 78251.5011 EPtot = -396356.1475 BOND = 1411.4649 ANGLE = 3709.4677 DIHED = 5360.1432 1-4 NB = 1785.0419 1-4 EEL = 24366.7313 VDWAALS = 52246.8267 EELEC = -485235.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 264915.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318105.1145 EKtot = 78287.6827 EPtot = -396392.7972 BOND = 1452.9902 ANGLE = 3709.4766 DIHED = 5356.0431 1-4 NB = 1784.5353 1-4 EEL = 24410.4043 VDWAALS = 52077.7578 EELEC = -485184.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 264916.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318104.1222 EKtot = 77778.3688 EPtot = -395882.4910 BOND = 1400.6950 ANGLE = 3770.9236 DIHED = 5396.8125 1-4 NB = 1780.5962 1-4 EEL = 24339.0253 VDWAALS = 52632.5857 EELEC = -485203.1293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 264917.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318104.9782 EKtot = 78571.8729 EPtot = -396676.8511 BOND = 1381.7165 ANGLE = 3751.9126 DIHED = 5369.0243 1-4 NB = 1776.9336 1-4 EEL = 24406.8307 VDWAALS = 52707.0560 EELEC = -486070.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 264918.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318104.2891 EKtot = 77901.1396 EPtot = -396005.4287 BOND = 1395.8649 ANGLE = 3699.6515 DIHED = 5411.8769 1-4 NB = 1791.8015 1-4 EEL = 24433.8680 VDWAALS = 52215.2922 EELEC = -484953.7838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 264919.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318104.9418 EKtot = 78074.6636 EPtot = -396179.6054 BOND = 1369.3436 ANGLE = 3725.1135 DIHED = 5391.6795 1-4 NB = 1761.9445 1-4 EEL = 24356.2466 VDWAALS = 52470.7392 EELEC = -485254.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 264920.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318102.9908 EKtot = 78188.3154 EPtot = -396291.3063 BOND = 1461.5428 ANGLE = 3656.0147 DIHED = 5410.2934 1-4 NB = 1784.8029 1-4 EEL = 24421.0007 VDWAALS = 52355.1152 EELEC = -485380.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 264921.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318105.1928 EKtot = 77867.2099 EPtot = -395972.4027 BOND = 1363.9430 ANGLE = 3741.8977 DIHED = 5389.2091 1-4 NB = 1790.0408 1-4 EEL = 24395.1650 VDWAALS = 52190.6940 EELEC = -484843.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4045E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 264922.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318103.6858 EKtot = 78162.6144 EPtot = -396266.3002 BOND = 1403.3693 ANGLE = 3691.5826 DIHED = 5359.8194 1-4 NB = 1797.2957 1-4 EEL = 24437.8670 VDWAALS = 52556.2858 EELEC = -485512.5199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 264923.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318103.0139 EKtot = 77941.7220 EPtot = -396044.7360 BOND = 1463.5919 ANGLE = 3705.9148 DIHED = 5410.6385 1-4 NB = 1764.7226 1-4 EEL = 24354.0443 VDWAALS = 52377.8175 EELEC = -485121.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 264924.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318103.9723 EKtot = 78235.3273 EPtot = -396339.2996 BOND = 1401.6673 ANGLE = 3703.0333 DIHED = 5422.4252 1-4 NB = 1768.6371 1-4 EEL = 24384.5870 VDWAALS = 52868.5442 EELEC = -485888.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 264925.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318102.2557 EKtot = 77908.5423 EPtot = -396010.7980 BOND = 1430.3339 ANGLE = 3754.7759 DIHED = 5347.5433 1-4 NB = 1806.3686 1-4 EEL = 24443.9039 VDWAALS = 51822.5890 EELEC = -484616.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 264926.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318103.6856 EKtot = 78090.6866 EPtot = -396194.3722 BOND = 1440.9883 ANGLE = 3670.3402 DIHED = 5408.8484 1-4 NB = 1781.0188 1-4 EEL = 24408.2254 VDWAALS = 52978.7892 EELEC = -485882.5824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 264927.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318105.8218 EKtot = 78324.4283 EPtot = -396430.2501 BOND = 1380.7948 ANGLE = 3725.7700 DIHED = 5411.6237 1-4 NB = 1790.1142 1-4 EEL = 24398.0443 VDWAALS = 52056.9463 EELEC = -485193.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 264928.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318104.3914 EKtot = 78167.0046 EPtot = -396271.3960 BOND = 1367.0514 ANGLE = 3764.7482 DIHED = 5377.7813 1-4 NB = 1743.5967 1-4 EEL = 24357.7149 VDWAALS = 52235.6299 EELEC = -485117.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 264929.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318104.2299 EKtot = 78300.6015 EPtot = -396404.8314 BOND = 1350.5163 ANGLE = 3734.4774 DIHED = 5425.0425 1-4 NB = 1784.8625 1-4 EEL = 24329.3806 VDWAALS = 51612.1328 EELEC = -484641.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 264930.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318103.4802 EKtot = 77869.4151 EPtot = -395972.8953 BOND = 1437.2021 ANGLE = 3702.2106 DIHED = 5375.9951 1-4 NB = 1774.1909 1-4 EEL = 24445.7325 VDWAALS = 52682.9991 EELEC = -485391.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 264931.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318104.6105 EKtot = 77967.5733 EPtot = -396072.1838 BOND = 1386.6476 ANGLE = 3739.1613 DIHED = 5392.1913 1-4 NB = 1803.5971 1-4 EEL = 24356.9218 VDWAALS = 52868.4533 EELEC = -485619.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 264932.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318104.8942 EKtot = 78078.7682 EPtot = -396183.6624 BOND = 1346.2067 ANGLE = 3757.5153 DIHED = 5377.5705 1-4 NB = 1793.9831 1-4 EEL = 24364.9567 VDWAALS = 52330.3712 EELEC = -485154.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 264933.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318104.3522 EKtot = 78054.9309 EPtot = -396159.2831 BOND = 1430.4950 ANGLE = 3713.4682 DIHED = 5388.2116 1-4 NB = 1759.7972 1-4 EEL = 24375.9112 VDWAALS = 53301.6355 EELEC = -486128.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 264934.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318103.0155 EKtot = 78231.5312 EPtot = -396334.5468 BOND = 1423.6670 ANGLE = 3702.3543 DIHED = 5378.1141 1-4 NB = 1772.8071 1-4 EEL = 24443.1588 VDWAALS = 52552.5821 EELEC = -485607.2302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 264935.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318105.9516 EKtot = 78326.3567 EPtot = -396432.3082 BOND = 1446.3145 ANGLE = 3664.6897 DIHED = 5406.8229 1-4 NB = 1775.9947 1-4 EEL = 24371.8625 VDWAALS = 52243.7715 EELEC = -485341.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 264936.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318105.0183 EKtot = 78318.1930 EPtot = -396423.2112 BOND = 1354.2698 ANGLE = 3695.5060 DIHED = 5351.7042 1-4 NB = 1778.1328 1-4 EEL = 24480.3844 VDWAALS = 52554.7668 EELEC = -485637.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 264937.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318103.7278 EKtot = 78006.9857 EPtot = -396110.7134 BOND = 1347.9924 ANGLE = 3720.7800 DIHED = 5362.0871 1-4 NB = 1771.0155 1-4 EEL = 24393.3073 VDWAALS = 52223.0313 EELEC = -484928.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 264938.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -318103.1757 EKtot = 77646.3780 EPtot = -395749.5537 BOND = 1401.9411 ANGLE = 3608.9434 DIHED = 5379.5601 1-4 NB = 1785.2079 1-4 EEL = 24473.6584 VDWAALS = 51911.6527 EELEC = -484310.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 264939.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318103.9468 EKtot = 77954.8390 EPtot = -396058.7858 BOND = 1369.2770 ANGLE = 3691.5555 DIHED = 5403.4071 1-4 NB = 1796.0173 1-4 EEL = 24342.6419 VDWAALS = 52628.3855 EELEC = -485290.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 264940.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318102.6640 EKtot = 77813.0610 EPtot = -395915.7250 BOND = 1390.4884 ANGLE = 3739.3553 DIHED = 5364.8506 1-4 NB = 1792.1877 1-4 EEL = 24374.0882 VDWAALS = 51974.0713 EELEC = -484550.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4350E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 264941.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318104.7270 EKtot = 78099.4298 EPtot = -396204.1568 BOND = 1367.4206 ANGLE = 3651.1013 DIHED = 5376.8528 1-4 NB = 1803.1710 1-4 EEL = 24394.9792 VDWAALS = 53044.7973 EELEC = -485842.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 264942.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318104.1909 EKtot = 78068.4712 EPtot = -396172.6621 BOND = 1373.4611 ANGLE = 3695.9143 DIHED = 5416.0137 1-4 NB = 1792.3759 1-4 EEL = 24386.8647 VDWAALS = 51846.3860 EELEC = -484683.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 264943.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318104.6313 EKtot = 78210.0622 EPtot = -396314.6934 BOND = 1375.6129 ANGLE = 3725.3075 DIHED = 5366.7775 1-4 NB = 1790.9793 1-4 EEL = 24284.7376 VDWAALS = 52278.0569 EELEC = -485136.1652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 264944.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318106.1242 EKtot = 78486.3125 EPtot = -396592.4368 BOND = 1378.3540 ANGLE = 3612.2782 DIHED = 5376.3059 1-4 NB = 1776.8056 1-4 EEL = 24417.8177 VDWAALS = 52579.6168 EELEC = -485733.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 264945.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318105.1656 EKtot = 77767.2029 EPtot = -395872.3684 BOND = 1351.1073 ANGLE = 3614.8499 DIHED = 5385.3939 1-4 NB = 1779.0628 1-4 EEL = 24391.5500 VDWAALS = 52175.6510 EELEC = -484569.9832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 264946.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318106.3929 EKtot = 78170.4285 EPtot = -396276.8215 BOND = 1367.5030 ANGLE = 3725.4713 DIHED = 5359.0334 1-4 NB = 1805.9444 1-4 EEL = 24415.5866 VDWAALS = 52813.3517 EELEC = -485763.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 264947.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318103.8274 EKtot = 78442.0352 EPtot = -396545.8626 BOND = 1377.0862 ANGLE = 3753.8470 DIHED = 5369.8605 1-4 NB = 1779.5202 1-4 EEL = 24430.5858 VDWAALS = 52553.3562 EELEC = -485810.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 264948.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318106.3735 EKtot = 78206.6440 EPtot = -396313.0175 BOND = 1385.7739 ANGLE = 3718.2020 DIHED = 5387.2841 1-4 NB = 1748.3535 1-4 EEL = 24341.0892 VDWAALS = 52292.0299 EELEC = -485185.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 264949.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318106.4042 EKtot = 78362.1110 EPtot = -396468.5152 BOND = 1447.9818 ANGLE = 3646.6648 DIHED = 5403.8433 1-4 NB = 1783.2603 1-4 EEL = 24407.9779 VDWAALS = 52701.0494 EELEC = -485859.2926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 264950.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318104.7176 EKtot = 78151.8615 EPtot = -396256.5791 BOND = 1391.6198 ANGLE = 3715.8177 DIHED = 5377.1537 1-4 NB = 1830.3346 1-4 EEL = 24408.8175 VDWAALS = 52153.0646 EELEC = -485133.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 264951.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318102.5562 EKtot = 77907.7874 EPtot = -396010.3435 BOND = 1435.6196 ANGLE = 3796.6525 DIHED = 5405.6011 1-4 NB = 1755.8806 1-4 EEL = 24293.8282 VDWAALS = 51920.0671 EELEC = -484617.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 264952.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318103.6156 EKtot = 78069.9045 EPtot = -396173.5201 BOND = 1329.7235 ANGLE = 3777.8066 DIHED = 5448.0135 1-4 NB = 1813.8480 1-4 EEL = 24380.2667 VDWAALS = 51916.0595 EELEC = -484839.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 264953.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318105.0571 EKtot = 78257.2981 EPtot = -396362.3552 BOND = 1316.5402 ANGLE = 3683.2693 DIHED = 5375.4649 1-4 NB = 1777.1392 1-4 EEL = 24396.8174 VDWAALS = 52256.7662 EELEC = -485168.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 264954.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318104.3863 EKtot = 78018.3130 EPtot = -396122.6993 BOND = 1360.6648 ANGLE = 3761.4810 DIHED = 5354.0601 1-4 NB = 1784.2299 1-4 EEL = 24403.6733 VDWAALS = 52608.9303 EELEC = -485395.7387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 264955.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318102.5597 EKtot = 77977.7903 EPtot = -396080.3500 BOND = 1378.7805 ANGLE = 3738.7550 DIHED = 5393.2132 1-4 NB = 1789.2841 1-4 EEL = 24335.3568 VDWAALS = 52947.4496 EELEC = -485663.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 264956.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318104.1241 EKtot = 78171.9862 EPtot = -396276.1102 BOND = 1400.8007 ANGLE = 3712.6829 DIHED = 5405.5845 1-4 NB = 1802.8378 1-4 EEL = 24405.9646 VDWAALS = 52972.7500 EELEC = -485976.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 264957.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318105.1217 EKtot = 78008.6183 EPtot = -396113.7400 BOND = 1406.0117 ANGLE = 3729.0161 DIHED = 5410.8811 1-4 NB = 1757.9151 1-4 EEL = 24320.3934 VDWAALS = 52475.2159 EELEC = -485213.1733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 264958.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -318104.0612 EKtot = 77660.0974 EPtot = -395764.1586 BOND = 1377.3054 ANGLE = 3697.9469 DIHED = 5419.3707 1-4 NB = 1799.7231 1-4 EEL = 24339.2716 VDWAALS = 52475.7239 EELEC = -484873.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 264959.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318104.1948 EKtot = 77965.1525 EPtot = -396069.3473 BOND = 1417.1894 ANGLE = 3701.2298 DIHED = 5389.1855 1-4 NB = 1812.1803 1-4 EEL = 24419.1547 VDWAALS = 52747.7171 EELEC = -485556.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 264960.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318105.8010 EKtot = 78012.4280 EPtot = -396118.2290 BOND = 1389.9293 ANGLE = 3705.1391 DIHED = 5309.0665 1-4 NB = 1780.5378 1-4 EEL = 24372.6028 VDWAALS = 52309.2513 EELEC = -484984.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 264961.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318105.0968 EKtot = 78180.1367 EPtot = -396285.2335 BOND = 1373.6599 ANGLE = 3747.2632 DIHED = 5325.9651 1-4 NB = 1782.0665 1-4 EEL = 24359.6904 VDWAALS = 52390.1060 EELEC = -485263.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 264962.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318103.6019 EKtot = 78259.5722 EPtot = -396363.1742 BOND = 1405.2192 ANGLE = 3697.9234 DIHED = 5392.7643 1-4 NB = 1759.4445 1-4 EEL = 24379.9242 VDWAALS = 52386.3929 EELEC = -485384.8427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 264963.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318102.8370 EKtot = 78144.5795 EPtot = -396247.4165 BOND = 1438.7234 ANGLE = 3664.2819 DIHED = 5382.3984 1-4 NB = 1775.4598 1-4 EEL = 24348.8035 VDWAALS = 52740.0615 EELEC = -485597.1450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 264964.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318103.2468 EKtot = 77880.3906 EPtot = -395983.6374 BOND = 1355.0217 ANGLE = 3820.6005 DIHED = 5400.5516 1-4 NB = 1800.5924 1-4 EEL = 24342.5192 VDWAALS = 52309.0235 EELEC = -485011.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 264965.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318103.1041 EKtot = 78241.8113 EPtot = -396344.9153 BOND = 1428.3955 ANGLE = 3786.7120 DIHED = 5401.3649 1-4 NB = 1794.9523 1-4 EEL = 24376.0753 VDWAALS = 52267.8611 EELEC = -485400.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 264966.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318103.7144 EKtot = 78240.2223 EPtot = -396343.9368 BOND = 1432.2033 ANGLE = 3754.0946 DIHED = 5418.3568 1-4 NB = 1792.2124 1-4 EEL = 24340.9218 VDWAALS = 52718.2412 EELEC = -485799.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 264967.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318104.3270 EKtot = 78078.7435 EPtot = -396183.0705 BOND = 1427.1088 ANGLE = 3735.6782 DIHED = 5398.4783 1-4 NB = 1795.9004 1-4 EEL = 24402.8682 VDWAALS = 52625.4236 EELEC = -485568.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 264968.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318104.2245 EKtot = 78202.2886 EPtot = -396306.5130 BOND = 1399.0065 ANGLE = 3758.9829 DIHED = 5377.1442 1-4 NB = 1793.1178 1-4 EEL = 24399.9556 VDWAALS = 52909.9545 EELEC = -485944.6746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 264969.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318104.8025 EKtot = 78126.1616 EPtot = -396230.9640 BOND = 1381.1886 ANGLE = 3678.8546 DIHED = 5377.1877 1-4 NB = 1814.3350 1-4 EEL = 24429.4947 VDWAALS = 52358.7346 EELEC = -485270.7593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 264970.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318103.6677 EKtot = 78044.1057 EPtot = -396147.7735 BOND = 1404.8441 ANGLE = 3787.2439 DIHED = 5391.3946 1-4 NB = 1781.5180 1-4 EEL = 24365.3829 VDWAALS = 52440.4827 EELEC = -485318.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 264971.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318102.9510 EKtot = 77840.2640 EPtot = -395943.2150 BOND = 1390.1741 ANGLE = 3729.7118 DIHED = 5425.2852 1-4 NB = 1826.5983 1-4 EEL = 24367.5352 VDWAALS = 52281.3584 EELEC = -484963.8781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 264972.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318103.7110 EKtot = 78069.4506 EPtot = -396173.1616 BOND = 1404.7466 ANGLE = 3666.4236 DIHED = 5381.1500 1-4 NB = 1788.1848 1-4 EEL = 24436.2310 VDWAALS = 52293.6982 EELEC = -485143.5958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 264973.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318103.4011 EKtot = 78083.1256 EPtot = -396186.5268 BOND = 1424.1839 ANGLE = 3728.9895 DIHED = 5421.5455 1-4 NB = 1772.9604 1-4 EEL = 24390.4659 VDWAALS = 52254.8336 EELEC = -485179.5055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 264974.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318104.5206 EKtot = 77904.0249 EPtot = -396008.5455 BOND = 1418.3668 ANGLE = 3707.7650 DIHED = 5396.5466 1-4 NB = 1794.2005 1-4 EEL = 24432.8677 VDWAALS = 51975.3336 EELEC = -484733.6256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 264975.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318104.0195 EKtot = 78088.7911 EPtot = -396192.8106 BOND = 1390.6189 ANGLE = 3772.6869 DIHED = 5387.0420 1-4 NB = 1811.0620 1-4 EEL = 24375.1190 VDWAALS = 52081.7696 EELEC = -485011.1091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 264976.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318106.1626 EKtot = 78189.5885 EPtot = -396295.7511 BOND = 1384.4955 ANGLE = 3716.3114 DIHED = 5376.0417 1-4 NB = 1803.6541 1-4 EEL = 24440.0537 VDWAALS = 52285.9499 EELEC = -485302.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 264977.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318104.8647 EKtot = 78025.2306 EPtot = -396130.0954 BOND = 1368.7917 ANGLE = 3776.5541 DIHED = 5367.7111 1-4 NB = 1805.2154 1-4 EEL = 24366.0974 VDWAALS = 52359.5447 EELEC = -485174.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 264978.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318105.2416 EKtot = 78106.8728 EPtot = -396212.1145 BOND = 1412.1025 ANGLE = 3641.3875 DIHED = 5405.7486 1-4 NB = 1799.1343 1-4 EEL = 24376.2081 VDWAALS = 52358.2368 EELEC = -485204.9323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 264979.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318104.3461 EKtot = 77852.0605 EPtot = -395956.4066 BOND = 1343.7905 ANGLE = 3677.4870 DIHED = 5405.9629 1-4 NB = 1833.6781 1-4 EEL = 24461.5354 VDWAALS = 52841.6333 EELEC = -485520.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 264980.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318105.0422 EKtot = 78353.6521 EPtot = -396458.6943 BOND = 1408.1553 ANGLE = 3697.2942 DIHED = 5363.2114 1-4 NB = 1768.4616 1-4 EEL = 24432.6813 VDWAALS = 52091.4869 EELEC = -485219.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 264981.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318103.4957 EKtot = 77989.1818 EPtot = -396092.6776 BOND = 1453.2988 ANGLE = 3756.0852 DIHED = 5384.4075 1-4 NB = 1782.6950 1-4 EEL = 24391.6675 VDWAALS = 52702.6550 EELEC = -485563.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 264982.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318105.0706 EKtot = 78101.8099 EPtot = -396206.8805 BOND = 1414.7808 ANGLE = 3683.5033 DIHED = 5426.2823 1-4 NB = 1819.8400 1-4 EEL = 24328.2437 VDWAALS = 52415.1667 EELEC = -485294.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 264983.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318104.1584 EKtot = 78120.1490 EPtot = -396224.3074 BOND = 1407.2297 ANGLE = 3735.3936 DIHED = 5362.2532 1-4 NB = 1788.7610 1-4 EEL = 24340.5123 VDWAALS = 52298.0642 EELEC = -485156.5214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 264984.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318103.0149 EKtot = 78158.4190 EPtot = -396261.4339 BOND = 1396.7242 ANGLE = 3622.4556 DIHED = 5410.3380 1-4 NB = 1746.1601 1-4 EEL = 24283.0276 VDWAALS = 52573.3257 EELEC = -485293.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 264985.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318103.2265 EKtot = 78129.3632 EPtot = -396232.5897 BOND = 1397.1140 ANGLE = 3735.1773 DIHED = 5378.1807 1-4 NB = 1790.9948 1-4 EEL = 24317.4507 VDWAALS = 52350.0899 EELEC = -485201.5970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 264986.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318103.6628 EKtot = 78536.2992 EPtot = -396639.9619 BOND = 1382.2554 ANGLE = 3689.3224 DIHED = 5381.6567 1-4 NB = 1771.2413 1-4 EEL = 24344.1756 VDWAALS = 52967.3990 EELEC = -486176.0124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 264987.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318103.5882 EKtot = 78154.1829 EPtot = -396257.7711 BOND = 1392.8354 ANGLE = 3676.0492 DIHED = 5403.0830 1-4 NB = 1800.9554 1-4 EEL = 24361.8087 VDWAALS = 52648.5857 EELEC = -485541.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 264988.000 TEMP(K) = 299.97 PRESS = 0.0 Etot = -318102.7163 EKtot = 77691.3045 EPtot = -395794.0208 BOND = 1417.1104 ANGLE = 3717.9405 DIHED = 5389.7155 1-4 NB = 1778.7744 1-4 EEL = 24332.5344 VDWAALS = 51812.3009 EELEC = -484242.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 264989.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318105.0789 EKtot = 78231.3189 EPtot = -396336.3978 BOND = 1320.5355 ANGLE = 3748.8400 DIHED = 5378.8154 1-4 NB = 1801.0071 1-4 EEL = 24377.0903 VDWAALS = 52530.7957 EELEC = -485493.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 264990.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318105.1616 EKtot = 78221.8498 EPtot = -396327.0114 BOND = 1372.1762 ANGLE = 3623.8161 DIHED = 5390.9879 1-4 NB = 1813.0304 1-4 EEL = 24399.2582 VDWAALS = 52383.2706 EELEC = -485309.5507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 264991.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318103.4774 EKtot = 78061.7846 EPtot = -396165.2620 BOND = 1369.2001 ANGLE = 3658.0421 DIHED = 5389.2496 1-4 NB = 1798.4980 1-4 EEL = 24424.1156 VDWAALS = 52680.5756 EELEC = -485484.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 264992.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318104.0661 EKtot = 78145.1396 EPtot = -396249.2057 BOND = 1422.0178 ANGLE = 3710.8184 DIHED = 5353.3739 1-4 NB = 1805.7777 1-4 EEL = 24401.6351 VDWAALS = 52397.4334 EELEC = -485340.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 264993.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318105.1210 EKtot = 78199.7870 EPtot = -396304.9080 BOND = 1397.2277 ANGLE = 3651.5794 DIHED = 5374.8399 1-4 NB = 1782.1062 1-4 EEL = 24367.3116 VDWAALS = 52685.1554 EELEC = -485563.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 264994.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318104.0329 EKtot = 78175.4522 EPtot = -396279.4851 BOND = 1378.5625 ANGLE = 3717.6575 DIHED = 5352.2080 1-4 NB = 1809.5031 1-4 EEL = 24386.4352 VDWAALS = 51802.5040 EELEC = -484726.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 264995.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318103.3560 EKtot = 78179.6624 EPtot = -396283.0184 BOND = 1401.6265 ANGLE = 3713.0741 DIHED = 5376.4799 1-4 NB = 1805.6471 1-4 EEL = 24342.2374 VDWAALS = 52717.8421 EELEC = -485639.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 264996.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318103.7995 EKtot = 78095.0401 EPtot = -396198.8396 BOND = 1450.7529 ANGLE = 3752.8146 DIHED = 5427.7849 1-4 NB = 1751.8638 1-4 EEL = 24384.9975 VDWAALS = 52509.1452 EELEC = -485476.1984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 264997.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318103.4629 EKtot = 78318.9363 EPtot = -396422.3993 BOND = 1386.7445 ANGLE = 3684.9289 DIHED = 5366.8371 1-4 NB = 1797.8878 1-4 EEL = 24461.2496 VDWAALS = 52315.2699 EELEC = -485435.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 264998.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318103.6588 EKtot = 78178.2633 EPtot = -396281.9221 BOND = 1401.1665 ANGLE = 3810.6932 DIHED = 5359.2048 1-4 NB = 1775.8005 1-4 EEL = 24336.2630 VDWAALS = 51717.3197 EELEC = -484682.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 264999.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318103.6097 EKtot = 78127.8159 EPtot = -396231.4256 BOND = 1399.9471 ANGLE = 3688.0988 DIHED = 5399.9456 1-4 NB = 1785.1230 1-4 EEL = 24408.4725 VDWAALS = 52757.9796 EELEC = -485670.9922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 265000.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318103.7200 EKtot = 78237.6258 EPtot = -396341.3458 BOND = 1454.8735 ANGLE = 3738.2991 DIHED = 5359.7773 1-4 NB = 1757.4637 1-4 EEL = 24349.7466 VDWAALS = 52777.1630 EELEC = -485778.6689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 265001.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318104.4131 EKtot = 78334.6248 EPtot = -396439.0379 BOND = 1408.3605 ANGLE = 3646.7121 DIHED = 5359.0235 1-4 NB = 1799.4701 1-4 EEL = 24376.6905 VDWAALS = 52607.1720 EELEC = -485636.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 265002.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318104.5315 EKtot = 78140.7228 EPtot = -396245.2543 BOND = 1378.0497 ANGLE = 3768.6082 DIHED = 5423.0220 1-4 NB = 1804.3092 1-4 EEL = 24471.2351 VDWAALS = 52448.7986 EELEC = -485539.2771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 265003.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318104.9756 EKtot = 78249.1316 EPtot = -396354.1072 BOND = 1422.7753 ANGLE = 3707.1837 DIHED = 5404.0890 1-4 NB = 1769.0011 1-4 EEL = 24397.2784 VDWAALS = 52698.6100 EELEC = -485753.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 265004.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318104.4008 EKtot = 78317.0675 EPtot = -396421.4683 BOND = 1389.8228 ANGLE = 3721.3791 DIHED = 5352.2650 1-4 NB = 1775.2211 1-4 EEL = 24375.2932 VDWAALS = 52209.7392 EELEC = -485245.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 265005.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318102.5834 EKtot = 78239.9718 EPtot = -396342.5553 BOND = 1372.7338 ANGLE = 3635.4179 DIHED = 5379.9434 1-4 NB = 1780.8246 1-4 EEL = 24362.1419 VDWAALS = 51885.4742 EELEC = -484759.0911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 265006.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318102.8307 EKtot = 78318.2555 EPtot = -396421.0863 BOND = 1357.5863 ANGLE = 3679.2135 DIHED = 5354.2389 1-4 NB = 1826.7989 1-4 EEL = 24351.4271 VDWAALS = 52296.7290 EELEC = -485287.0801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 265007.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318104.5436 EKtot = 78189.3945 EPtot = -396293.9381 BOND = 1399.3346 ANGLE = 3645.7943 DIHED = 5348.2065 1-4 NB = 1808.6888 1-4 EEL = 24414.9231 VDWAALS = 52857.9311 EELEC = -485768.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 265008.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318104.4791 EKtot = 78141.9257 EPtot = -396246.4048 BOND = 1391.8672 ANGLE = 3679.0394 DIHED = 5378.7347 1-4 NB = 1785.0416 1-4 EEL = 24345.3323 VDWAALS = 52125.8751 EELEC = -484952.2951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 265009.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318103.8982 EKtot = 78011.5228 EPtot = -396115.4211 BOND = 1359.0222 ANGLE = 3672.6207 DIHED = 5338.6075 1-4 NB = 1806.3301 1-4 EEL = 24414.7728 VDWAALS = 52350.2844 EELEC = -485057.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 265010.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318104.1326 EKtot = 78242.4578 EPtot = -396346.5904 BOND = 1380.5224 ANGLE = 3721.9619 DIHED = 5392.5666 1-4 NB = 1780.3186 1-4 EEL = 24326.7212 VDWAALS = 52674.8068 EELEC = -485623.4879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 265011.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318101.9556 EKtot = 78096.8285 EPtot = -396198.7841 BOND = 1396.5914 ANGLE = 3747.3133 DIHED = 5332.3024 1-4 NB = 1791.8330 1-4 EEL = 24359.6347 VDWAALS = 52798.2361 EELEC = -485624.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9355E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 265012.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318103.7023 EKtot = 77849.9712 EPtot = -395953.6735 BOND = 1373.8426 ANGLE = 3728.3832 DIHED = 5361.8553 1-4 NB = 1767.9203 1-4 EEL = 24331.9458 VDWAALS = 52229.4453 EELEC = -484747.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 265013.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318102.8289 EKtot = 78126.2623 EPtot = -396229.0912 BOND = 1387.2782 ANGLE = 3724.0797 DIHED = 5384.5096 1-4 NB = 1794.7988 1-4 EEL = 24373.2056 VDWAALS = 52556.7683 EELEC = -485449.7314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 265014.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318105.0548 EKtot = 78135.1365 EPtot = -396240.1913 BOND = 1389.7982 ANGLE = 3655.8199 DIHED = 5406.1585 1-4 NB = 1772.5191 1-4 EEL = 24301.0512 VDWAALS = 52401.8791 EELEC = -485167.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 265015.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318102.3045 EKtot = 77857.1411 EPtot = -395959.4456 BOND = 1386.4886 ANGLE = 3630.4749 DIHED = 5383.3875 1-4 NB = 1766.8452 1-4 EEL = 24392.5520 VDWAALS = 52599.1422 EELEC = -485118.3360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 265016.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318101.2419 EKtot = 78042.8674 EPtot = -396144.1093 BOND = 1386.9632 ANGLE = 3642.1596 DIHED = 5324.0910 1-4 NB = 1775.6481 1-4 EEL = 24355.3158 VDWAALS = 52174.5286 EELEC = -484802.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 265017.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318102.1237 EKtot = 78018.2309 EPtot = -396120.3546 BOND = 1333.4872 ANGLE = 3724.3814 DIHED = 5358.8800 1-4 NB = 1792.8793 1-4 EEL = 24375.7606 VDWAALS = 52272.1179 EELEC = -484977.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 265018.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318104.5741 EKtot = 78284.6859 EPtot = -396389.2600 BOND = 1363.5460 ANGLE = 3683.7763 DIHED = 5422.8887 1-4 NB = 1798.1266 1-4 EEL = 24421.2046 VDWAALS = 53341.1524 EELEC = -486419.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 265019.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318105.0160 EKtot = 78148.7026 EPtot = -396253.7186 BOND = 1446.4374 ANGLE = 3601.3128 DIHED = 5376.6666 1-4 NB = 1806.8960 1-4 EEL = 24477.6469 VDWAALS = 52216.9080 EELEC = -485179.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 265020.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318104.1643 EKtot = 78032.9501 EPtot = -396137.1144 BOND = 1410.5506 ANGLE = 3695.7965 DIHED = 5376.3227 1-4 NB = 1786.9690 1-4 EEL = 24363.1019 VDWAALS = 51855.9521 EELEC = -484625.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3185E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 265021.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318103.4226 EKtot = 78274.5700 EPtot = -396377.9926 BOND = 1401.2009 ANGLE = 3747.5263 DIHED = 5416.3133 1-4 NB = 1756.0609 1-4 EEL = 24292.0429 VDWAALS = 52389.3854 EELEC = -485380.5221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 265022.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318103.2577 EKtot = 77939.9434 EPtot = -396043.2011 BOND = 1382.4469 ANGLE = 3754.9966 DIHED = 5426.1067 1-4 NB = 1770.3778 1-4 EEL = 24296.0657 VDWAALS = 51993.9669 EELEC = -484667.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 265023.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318104.2363 EKtot = 77972.4009 EPtot = -396076.6373 BOND = 1367.4041 ANGLE = 3646.4235 DIHED = 5382.3664 1-4 NB = 1850.2685 1-4 EEL = 24387.9991 VDWAALS = 52739.0909 EELEC = -485450.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 265024.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318103.9631 EKtot = 78250.4879 EPtot = -396354.4510 BOND = 1342.5694 ANGLE = 3685.4267 DIHED = 5425.8665 1-4 NB = 1801.7349 1-4 EEL = 24397.7203 VDWAALS = 52581.2466 EELEC = -485589.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 265025.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318103.7959 EKtot = 78192.0153 EPtot = -396295.8112 BOND = 1429.3695 ANGLE = 3732.7896 DIHED = 5375.1465 1-4 NB = 1778.0344 1-4 EEL = 24358.1965 VDWAALS = 52095.8955 EELEC = -485065.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 265026.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318103.3651 EKtot = 78188.9239 EPtot = -396292.2890 BOND = 1394.3410 ANGLE = 3749.1514 DIHED = 5388.9872 1-4 NB = 1799.6814 1-4 EEL = 24308.1343 VDWAALS = 52474.5530 EELEC = -485407.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 265027.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318104.0457 EKtot = 77762.2928 EPtot = -395866.3385 BOND = 1429.3531 ANGLE = 3664.1250 DIHED = 5375.1135 1-4 NB = 1817.0158 1-4 EEL = 24457.3414 VDWAALS = 52215.1782 EELEC = -484824.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 265028.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318103.1200 EKtot = 77960.6704 EPtot = -396063.7904 BOND = 1439.1952 ANGLE = 3750.8822 DIHED = 5367.9267 1-4 NB = 1803.5190 1-4 EEL = 24385.8603 VDWAALS = 52948.3434 EELEC = -485759.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 265029.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318103.8540 EKtot = 78157.8728 EPtot = -396261.7268 BOND = 1401.6127 ANGLE = 3670.8491 DIHED = 5422.2001 1-4 NB = 1801.2319 1-4 EEL = 24422.6399 VDWAALS = 52327.7934 EELEC = -485308.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 265030.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318102.4354 EKtot = 77843.3372 EPtot = -395945.7726 BOND = 1392.5173 ANGLE = 3731.2471 DIHED = 5364.0171 1-4 NB = 1757.4693 1-4 EEL = 24333.9412 VDWAALS = 52703.7020 EELEC = -485228.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 265031.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318104.1297 EKtot = 78247.6135 EPtot = -396351.7432 BOND = 1393.5301 ANGLE = 3702.4226 DIHED = 5376.4281 1-4 NB = 1800.8352 1-4 EEL = 24383.1126 VDWAALS = 52947.7299 EELEC = -485955.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 265032.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318103.4292 EKtot = 78114.4029 EPtot = -396217.8321 BOND = 1378.5095 ANGLE = 3734.4685 DIHED = 5369.0164 1-4 NB = 1779.6879 1-4 EEL = 24363.9895 VDWAALS = 51982.1914 EELEC = -484825.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 265033.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318105.7682 EKtot = 78287.3782 EPtot = -396393.1465 BOND = 1387.1239 ANGLE = 3635.0079 DIHED = 5397.2083 1-4 NB = 1804.6304 1-4 EEL = 24388.8995 VDWAALS = 52006.4360 EELEC = -485012.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 265034.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318105.4677 EKtot = 78300.7928 EPtot = -396406.2605 BOND = 1397.5653 ANGLE = 3695.4785 DIHED = 5417.9948 1-4 NB = 1796.7926 1-4 EEL = 24405.9976 VDWAALS = 52468.6793 EELEC = -485588.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 265035.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318103.1621 EKtot = 78068.9292 EPtot = -396172.0913 BOND = 1402.2309 ANGLE = 3720.9119 DIHED = 5366.2818 1-4 NB = 1782.9151 1-4 EEL = 24364.3774 VDWAALS = 52148.0629 EELEC = -484956.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 265036.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318104.0456 EKtot = 78058.9376 EPtot = -396162.9832 BOND = 1387.4037 ANGLE = 3635.6063 DIHED = 5385.9792 1-4 NB = 1809.6875 1-4 EEL = 24349.6791 VDWAALS = 52825.9052 EELEC = -485557.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 265037.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318104.4199 EKtot = 77954.1535 EPtot = -396058.5734 BOND = 1408.7085 ANGLE = 3600.1624 DIHED = 5408.5731 1-4 NB = 1807.5192 1-4 EEL = 24413.2096 VDWAALS = 52329.4860 EELEC = -485026.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 265038.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318104.9630 EKtot = 78304.3040 EPtot = -396409.2670 BOND = 1375.5941 ANGLE = 3695.6843 DIHED = 5408.7295 1-4 NB = 1764.9585 1-4 EEL = 24337.7761 VDWAALS = 52740.5255 EELEC = -485732.5350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 265039.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318102.7112 EKtot = 78047.3547 EPtot = -396150.0658 BOND = 1387.6916 ANGLE = 3726.4262 DIHED = 5381.7244 1-4 NB = 1761.4993 1-4 EEL = 24359.2685 VDWAALS = 52641.1794 EELEC = -485407.8551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 265040.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318104.7613 EKtot = 78162.9984 EPtot = -396267.7597 BOND = 1386.1351 ANGLE = 3716.8893 DIHED = 5352.2749 1-4 NB = 1773.0801 1-4 EEL = 24364.9889 VDWAALS = 52100.8959 EELEC = -484962.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 265041.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318104.6959 EKtot = 78082.7096 EPtot = -396187.4055 BOND = 1355.6532 ANGLE = 3609.0643 DIHED = 5376.7780 1-4 NB = 1804.5042 1-4 EEL = 24451.7445 VDWAALS = 52552.9726 EELEC = -485338.1222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 265042.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318103.6665 EKtot = 78217.7674 EPtot = -396321.4339 BOND = 1436.0862 ANGLE = 3655.8106 DIHED = 5415.1821 1-4 NB = 1775.3309 1-4 EEL = 24298.5973 VDWAALS = 52583.5562 EELEC = -485485.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 265043.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -318105.7682 EKtot = 78545.1125 EPtot = -396650.8807 BOND = 1396.9001 ANGLE = 3710.5260 DIHED = 5392.0742 1-4 NB = 1797.3120 1-4 EEL = 24283.4657 VDWAALS = 52735.4872 EELEC = -485966.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 265044.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318105.4472 EKtot = 78036.2673 EPtot = -396141.7145 BOND = 1381.6055 ANGLE = 3728.9213 DIHED = 5428.2155 1-4 NB = 1782.0741 1-4 EEL = 24293.0218 VDWAALS = 52374.3341 EELEC = -485129.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 265045.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318106.3158 EKtot = 78364.6648 EPtot = -396470.9807 BOND = 1387.9648 ANGLE = 3737.0615 DIHED = 5373.4447 1-4 NB = 1812.0034 1-4 EEL = 24380.2947 VDWAALS = 52698.2160 EELEC = -485859.9658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 265046.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318103.1833 EKtot = 77981.1936 EPtot = -396084.3769 BOND = 1438.3170 ANGLE = 3684.9050 DIHED = 5425.6114 1-4 NB = 1796.6989 1-4 EEL = 24369.5808 VDWAALS = 52548.2144 EELEC = -485347.7044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 265047.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318104.5806 EKtot = 78071.9615 EPtot = -396176.5421 BOND = 1357.5164 ANGLE = 3738.3263 DIHED = 5373.3920 1-4 NB = 1813.6415 1-4 EEL = 24378.1404 VDWAALS = 52253.9724 EELEC = -485091.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 265048.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318102.8257 EKtot = 77974.4890 EPtot = -396077.3147 BOND = 1397.3579 ANGLE = 3670.3431 DIHED = 5373.6126 1-4 NB = 1812.4409 1-4 EEL = 24389.5834 VDWAALS = 52735.2939 EELEC = -485455.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 265049.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318103.7980 EKtot = 78355.4903 EPtot = -396459.2884 BOND = 1359.1577 ANGLE = 3754.5859 DIHED = 5445.6705 1-4 NB = 1808.3729 1-4 EEL = 24407.1410 VDWAALS = 52817.2409 EELEC = -486051.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 265050.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318101.2551 EKtot = 78056.5340 EPtot = -396157.7891 BOND = 1394.6363 ANGLE = 3760.1352 DIHED = 5429.8387 1-4 NB = 1774.4623 1-4 EEL = 24340.1539 VDWAALS = 52644.2872 EELEC = -485501.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 265051.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318103.8685 EKtot = 78031.3140 EPtot = -396135.1825 BOND = 1364.9708 ANGLE = 3713.9785 DIHED = 5378.2391 1-4 NB = 1806.3391 1-4 EEL = 24451.0617 VDWAALS = 52365.4348 EELEC = -485215.2066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 265052.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318102.5895 EKtot = 78061.9462 EPtot = -396164.5357 BOND = 1437.0420 ANGLE = 3678.3787 DIHED = 5401.5100 1-4 NB = 1795.1620 1-4 EEL = 24402.1408 VDWAALS = 53220.2874 EELEC = -486099.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 265053.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318104.4181 EKtot = 78101.1522 EPtot = -396205.5702 BOND = 1327.2389 ANGLE = 3759.2947 DIHED = 5467.0689 1-4 NB = 1787.6678 1-4 EEL = 24405.7527 VDWAALS = 52746.1389 EELEC = -485698.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 265054.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318102.5227 EKtot = 78113.3240 EPtot = -396215.8468 BOND = 1422.3086 ANGLE = 3764.8435 DIHED = 5432.2226 1-4 NB = 1805.9018 1-4 EEL = 24340.7480 VDWAALS = 52505.3703 EELEC = -485487.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 265055.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318103.9989 EKtot = 78392.1510 EPtot = -396496.1499 BOND = 1373.7473 ANGLE = 3743.5589 DIHED = 5435.6332 1-4 NB = 1808.3651 1-4 EEL = 24379.8018 VDWAALS = 52422.5333 EELEC = -485659.7894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 265056.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318102.6311 EKtot = 78393.4707 EPtot = -396496.1018 BOND = 1379.3039 ANGLE = 3748.0709 DIHED = 5428.3471 1-4 NB = 1777.9492 1-4 EEL = 24351.5281 VDWAALS = 52742.6801 EELEC = -485923.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 265057.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318102.9010 EKtot = 78015.5293 EPtot = -396118.4303 BOND = 1382.5082 ANGLE = 3723.0227 DIHED = 5416.0897 1-4 NB = 1777.1389 1-4 EEL = 24331.9321 VDWAALS = 52673.1534 EELEC = -485422.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 265058.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318102.0260 EKtot = 78165.7799 EPtot = -396267.8059 BOND = 1399.8264 ANGLE = 3764.2981 DIHED = 5380.3577 1-4 NB = 1778.7683 1-4 EEL = 24273.2174 VDWAALS = 52536.5535 EELEC = -485400.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 265059.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318102.8127 EKtot = 78041.8871 EPtot = -396144.6998 BOND = 1383.7570 ANGLE = 3771.4034 DIHED = 5373.4532 1-4 NB = 1769.2010 1-4 EEL = 24355.3873 VDWAALS = 52917.0924 EELEC = -485714.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 265060.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318102.7171 EKtot = 77955.9639 EPtot = -396058.6810 BOND = 1390.2444 ANGLE = 3748.5632 DIHED = 5437.8078 1-4 NB = 1774.1216 1-4 EEL = 24342.2632 VDWAALS = 52753.5805 EELEC = -485505.2616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 265061.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318104.6955 EKtot = 78019.5064 EPtot = -396124.2018 BOND = 1343.6381 ANGLE = 3685.1858 DIHED = 5386.4874 1-4 NB = 1774.3251 1-4 EEL = 24406.9032 VDWAALS = 52354.0343 EELEC = -485074.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 265062.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318103.5762 EKtot = 78058.4816 EPtot = -396162.0578 BOND = 1447.7629 ANGLE = 3706.8323 DIHED = 5382.7350 1-4 NB = 1784.3877 1-4 EEL = 24284.8540 VDWAALS = 52715.1916 EELEC = -485483.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 265063.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318103.3673 EKtot = 78169.6929 EPtot = -396273.0602 BOND = 1394.6863 ANGLE = 3629.2786 DIHED = 5393.9459 1-4 NB = 1799.6025 1-4 EEL = 24293.9359 VDWAALS = 52436.3388 EELEC = -485220.8482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 265064.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318102.0303 EKtot = 78133.6912 EPtot = -396235.7215 BOND = 1389.5686 ANGLE = 3621.5692 DIHED = 5333.1193 1-4 NB = 1788.8081 1-4 EEL = 24379.4975 VDWAALS = 52699.2281 EELEC = -485447.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 265065.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318104.0560 EKtot = 78156.1601 EPtot = -396260.2161 BOND = 1371.6266 ANGLE = 3669.1916 DIHED = 5374.6145 1-4 NB = 1759.1066 1-4 EEL = 24346.0356 VDWAALS = 52419.3121 EELEC = -485200.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 265066.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318101.3645 EKtot = 77794.1374 EPtot = -395895.5019 BOND = 1360.4675 ANGLE = 3713.8623 DIHED = 5377.4314 1-4 NB = 1798.0949 1-4 EEL = 24383.4750 VDWAALS = 52054.4732 EELEC = -484583.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 265067.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318103.8789 EKtot = 78280.9970 EPtot = -396384.8759 BOND = 1404.4975 ANGLE = 3659.7096 DIHED = 5369.4218 1-4 NB = 1785.7524 1-4 EEL = 24344.4370 VDWAALS = 52236.9490 EELEC = -485185.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5898E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 265068.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318104.6194 EKtot = 78327.7454 EPtot = -396432.3648 BOND = 1379.7181 ANGLE = 3655.5929 DIHED = 5404.6206 1-4 NB = 1827.6475 1-4 EEL = 24346.0811 VDWAALS = 53003.2396 EELEC = -486049.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 265069.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318105.5531 EKtot = 78387.0949 EPtot = -396492.6480 BOND = 1363.5799 ANGLE = 3596.4355 DIHED = 5420.7416 1-4 NB = 1786.8930 1-4 EEL = 24400.1869 VDWAALS = 52834.5448 EELEC = -485895.0296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 265070.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318103.1045 EKtot = 78101.0145 EPtot = -396204.1190 BOND = 1392.1626 ANGLE = 3748.6753 DIHED = 5385.1226 1-4 NB = 1777.5381 1-4 EEL = 24309.3130 VDWAALS = 52926.0937 EELEC = -485743.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 265071.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318102.8251 EKtot = 78150.6507 EPtot = -396253.4758 BOND = 1387.0076 ANGLE = 3738.2858 DIHED = 5417.6259 1-4 NB = 1782.1075 1-4 EEL = 24375.9821 VDWAALS = 52242.0642 EELEC = -485196.5490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 265072.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318102.9795 EKtot = 78273.6063 EPtot = -396376.5858 BOND = 1426.1688 ANGLE = 3666.9570 DIHED = 5390.3788 1-4 NB = 1777.0820 1-4 EEL = 24418.8396 VDWAALS = 52559.2515 EELEC = -485615.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6999E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 265073.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318103.7763 EKtot = 78243.7405 EPtot = -396347.5168 BOND = 1378.0160 ANGLE = 3666.1927 DIHED = 5435.1366 1-4 NB = 1786.1307 1-4 EEL = 24363.0609 VDWAALS = 52583.0099 EELEC = -485559.0635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 265074.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318104.3962 EKtot = 78199.4433 EPtot = -396303.8395 BOND = 1401.7487 ANGLE = 3611.8303 DIHED = 5386.4128 1-4 NB = 1796.4278 1-4 EEL = 24317.6630 VDWAALS = 52328.1938 EELEC = -485146.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 265075.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318103.9113 EKtot = 77790.0239 EPtot = -395893.9352 BOND = 1402.9666 ANGLE = 3701.7286 DIHED = 5395.8288 1-4 NB = 1798.6301 1-4 EEL = 24341.9759 VDWAALS = 52367.9817 EELEC = -484903.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 265076.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318103.2394 EKtot = 77999.9987 EPtot = -396103.2381 BOND = 1410.6451 ANGLE = 3741.3267 DIHED = 5382.5907 1-4 NB = 1788.9411 1-4 EEL = 24333.9821 VDWAALS = 52746.9426 EELEC = -485507.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 265077.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318103.5017 EKtot = 78054.4149 EPtot = -396157.9166 BOND = 1429.5479 ANGLE = 3744.0109 DIHED = 5381.3127 1-4 NB = 1750.7465 1-4 EEL = 24242.4678 VDWAALS = 52621.9602 EELEC = -485327.9627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 265078.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318103.3904 EKtot = 78041.3900 EPtot = -396144.7804 BOND = 1347.3463 ANGLE = 3639.5856 DIHED = 5429.4473 1-4 NB = 1809.8402 1-4 EEL = 24307.4505 VDWAALS = 51924.6595 EELEC = -484603.1098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 265079.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318103.3693 EKtot = 78293.7730 EPtot = -396397.1423 BOND = 1373.0758 ANGLE = 3692.8113 DIHED = 5407.2554 1-4 NB = 1776.0515 1-4 EEL = 24261.9341 VDWAALS = 52839.1875 EELEC = -485747.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 265080.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318104.0696 EKtot = 77903.2331 EPtot = -396007.3027 BOND = 1386.3806 ANGLE = 3698.4074 DIHED = 5440.9034 1-4 NB = 1834.7922 1-4 EEL = 24391.6894 VDWAALS = 52358.2699 EELEC = -485117.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 265081.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -318103.2392 EKtot = 78545.9734 EPtot = -396649.2126 BOND = 1412.0249 ANGLE = 3709.4907 DIHED = 5414.8426 1-4 NB = 1802.4791 1-4 EEL = 24277.9150 VDWAALS = 52040.1016 EELEC = -485306.0664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 265082.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318102.5800 EKtot = 78200.9574 EPtot = -396303.5374 BOND = 1391.5774 ANGLE = 3709.2119 DIHED = 5444.4534 1-4 NB = 1765.0766 1-4 EEL = 24258.8414 VDWAALS = 52300.2268 EELEC = -485172.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 265083.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318103.3462 EKtot = 78128.7404 EPtot = -396232.0866 BOND = 1409.3765 ANGLE = 3777.8423 DIHED = 5436.7211 1-4 NB = 1771.2405 1-4 EEL = 24282.1632 VDWAALS = 52792.3499 EELEC = -485701.7801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 265084.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318104.6324 EKtot = 78343.8572 EPtot = -396448.4896 BOND = 1351.6631 ANGLE = 3802.7365 DIHED = 5411.7005 1-4 NB = 1794.1495 1-4 EEL = 24392.6312 VDWAALS = 52549.1675 EELEC = -485750.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 265085.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318102.6104 EKtot = 78285.6988 EPtot = -396388.3091 BOND = 1433.8984 ANGLE = 3747.3545 DIHED = 5433.5527 1-4 NB = 1781.3244 1-4 EEL = 24358.2184 VDWAALS = 52326.5845 EELEC = -485469.2420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 265086.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318104.0469 EKtot = 78000.7304 EPtot = -396104.7773 BOND = 1396.2174 ANGLE = 3704.1125 DIHED = 5353.1627 1-4 NB = 1807.9477 1-4 EEL = 24359.6687 VDWAALS = 52688.8874 EELEC = -485414.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 265087.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318103.2464 EKtot = 78134.2159 EPtot = -396237.4623 BOND = 1395.2059 ANGLE = 3690.0442 DIHED = 5385.4939 1-4 NB = 1797.6841 1-4 EEL = 24318.3088 VDWAALS = 51756.0970 EELEC = -484580.2962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 265088.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318103.0280 EKtot = 77778.9243 EPtot = -395881.9523 BOND = 1425.7272 ANGLE = 3724.6741 DIHED = 5400.9903 1-4 NB = 1795.7222 1-4 EEL = 24296.3077 VDWAALS = 51695.7288 EELEC = -484221.1026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 265089.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318103.7460 EKtot = 77971.6566 EPtot = -396075.4026 BOND = 1417.7134 ANGLE = 3728.7219 DIHED = 5411.1785 1-4 NB = 1766.0727 1-4 EEL = 24301.6581 VDWAALS = 53025.9643 EELEC = -485726.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 265090.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318104.6477 EKtot = 78282.1262 EPtot = -396386.7739 BOND = 1423.0125 ANGLE = 3712.5767 DIHED = 5409.5412 1-4 NB = 1771.3243 1-4 EEL = 24304.3495 VDWAALS = 52186.0991 EELEC = -485193.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 265091.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318103.6504 EKtot = 78188.9415 EPtot = -396292.5919 BOND = 1449.4566 ANGLE = 3687.4744 DIHED = 5368.8171 1-4 NB = 1776.3264 1-4 EEL = 24344.4290 VDWAALS = 52278.0456 EELEC = -485197.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 265092.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318103.6040 EKtot = 78103.1284 EPtot = -396206.7324 BOND = 1429.2465 ANGLE = 3720.8317 DIHED = 5370.6912 1-4 NB = 1809.0348 1-4 EEL = 24370.6461 VDWAALS = 52258.5455 EELEC = -485165.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 265093.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318103.4075 EKtot = 78025.5114 EPtot = -396128.9189 BOND = 1376.9543 ANGLE = 3769.2559 DIHED = 5418.4509 1-4 NB = 1780.6165 1-4 EEL = 24363.8536 VDWAALS = 52581.5877 EELEC = -485419.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 265094.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318102.9138 EKtot = 77952.4242 EPtot = -396055.3380 BOND = 1422.6645 ANGLE = 3665.9475 DIHED = 5393.3893 1-4 NB = 1785.0181 1-4 EEL = 24337.3805 VDWAALS = 52670.5675 EELEC = -485330.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 265095.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318103.2782 EKtot = 78270.2656 EPtot = -396373.5438 BOND = 1406.5147 ANGLE = 3720.5047 DIHED = 5404.8754 1-4 NB = 1795.5080 1-4 EEL = 24309.9946 VDWAALS = 52459.6127 EELEC = -485470.5541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 265096.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318104.5580 EKtot = 78139.2697 EPtot = -396243.8277 BOND = 1395.4407 ANGLE = 3770.6704 DIHED = 5393.2446 1-4 NB = 1785.4699 1-4 EEL = 24335.1311 VDWAALS = 52518.6278 EELEC = -485442.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 265097.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318104.2735 EKtot = 78192.3881 EPtot = -396296.6616 BOND = 1340.9059 ANGLE = 3709.7070 DIHED = 5404.8510 1-4 NB = 1760.2628 1-4 EEL = 24383.1143 VDWAALS = 52350.3360 EELEC = -485245.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 265098.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318104.5894 EKtot = 78251.0601 EPtot = -396355.6495 BOND = 1432.9600 ANGLE = 3700.7734 DIHED = 5417.0024 1-4 NB = 1771.0899 1-4 EEL = 24318.9143 VDWAALS = 52565.3467 EELEC = -485561.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 265099.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318103.1491 EKtot = 78186.9523 EPtot = -396290.1013 BOND = 1396.2468 ANGLE = 3775.8578 DIHED = 5441.4233 1-4 NB = 1756.8687 1-4 EEL = 24248.7367 VDWAALS = 52843.3469 EELEC = -485752.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 265100.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318103.5693 EKtot = 78045.9822 EPtot = -396149.5515 BOND = 1377.5127 ANGLE = 3704.2881 DIHED = 5433.1723 1-4 NB = 1843.1606 1-4 EEL = 24420.8001 VDWAALS = 52234.9617 EELEC = -485163.4471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 265101.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318103.9068 EKtot = 78028.5736 EPtot = -396132.4804 BOND = 1418.4508 ANGLE = 3716.4872 DIHED = 5385.4026 1-4 NB = 1767.8303 1-4 EEL = 24350.2443 VDWAALS = 52358.3523 EELEC = -485129.2478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 265102.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318103.2263 EKtot = 78115.2772 EPtot = -396218.5035 BOND = 1419.8760 ANGLE = 3711.8790 DIHED = 5432.2579 1-4 NB = 1796.7960 1-4 EEL = 24380.7343 VDWAALS = 52342.2872 EELEC = -485302.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 265103.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318103.5206 EKtot = 77961.1001 EPtot = -396064.6207 BOND = 1408.8486 ANGLE = 3661.5569 DIHED = 5417.2856 1-4 NB = 1792.8920 1-4 EEL = 24353.7035 VDWAALS = 52603.6040 EELEC = -485302.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 265104.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318103.7866 EKtot = 78341.2097 EPtot = -396444.9963 BOND = 1372.0769 ANGLE = 3806.1735 DIHED = 5359.7918 1-4 NB = 1790.4182 1-4 EEL = 24308.4721 VDWAALS = 52400.6469 EELEC = -485482.5758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 265105.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318104.4627 EKtot = 78328.5314 EPtot = -396432.9941 BOND = 1394.1354 ANGLE = 3661.7490 DIHED = 5396.2378 1-4 NB = 1762.0632 1-4 EEL = 24346.5338 VDWAALS = 52801.6772 EELEC = -485795.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 265106.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318103.5563 EKtot = 78130.0642 EPtot = -396233.6205 BOND = 1384.0181 ANGLE = 3677.1269 DIHED = 5364.3132 1-4 NB = 1763.8251 1-4 EEL = 24386.4563 VDWAALS = 52536.9034 EELEC = -485346.2635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 265107.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318103.7739 EKtot = 78053.1546 EPtot = -396156.9285 BOND = 1405.3751 ANGLE = 3770.4987 DIHED = 5393.2356 1-4 NB = 1771.9101 1-4 EEL = 24318.8948 VDWAALS = 52275.0919 EELEC = -485091.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 265108.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318104.0753 EKtot = 78120.6144 EPtot = -396224.6897 BOND = 1375.8715 ANGLE = 3626.3667 DIHED = 5420.0682 1-4 NB = 1806.3568 1-4 EEL = 24375.0068 VDWAALS = 52280.8829 EELEC = -485109.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5280E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 265109.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318103.8936 EKtot = 78108.2508 EPtot = -396212.1444 BOND = 1356.1075 ANGLE = 3678.5250 DIHED = 5405.5333 1-4 NB = 1834.5803 1-4 EEL = 24319.9090 VDWAALS = 52133.9998 EELEC = -484940.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 265110.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318104.2569 EKtot = 78493.4885 EPtot = -396597.7454 BOND = 1402.4610 ANGLE = 3608.7124 DIHED = 5374.5679 1-4 NB = 1820.2208 1-4 EEL = 24349.5682 VDWAALS = 52334.0132 EELEC = -485487.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 265111.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318103.7442 EKtot = 77780.4854 EPtot = -395884.2296 BOND = 1406.7417 ANGLE = 3709.2350 DIHED = 5392.7388 1-4 NB = 1762.4206 1-4 EEL = 24294.3080 VDWAALS = 51774.9035 EELEC = -484224.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 265112.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318103.7511 EKtot = 78077.2914 EPtot = -396181.0425 BOND = 1393.4275 ANGLE = 3716.1626 DIHED = 5397.3600 1-4 NB = 1785.7890 1-4 EEL = 24315.3474 VDWAALS = 52124.1641 EELEC = -484913.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 265113.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318104.5440 EKtot = 78363.6728 EPtot = -396468.2168 BOND = 1358.6029 ANGLE = 3723.3452 DIHED = 5405.2655 1-4 NB = 1804.3609 1-4 EEL = 24355.0267 VDWAALS = 52247.8632 EELEC = -485362.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 265114.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318104.0875 EKtot = 78320.2129 EPtot = -396424.3004 BOND = 1377.7696 ANGLE = 3719.9051 DIHED = 5384.7562 1-4 NB = 1781.6206 1-4 EEL = 24363.4840 VDWAALS = 52604.4041 EELEC = -485656.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 265115.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318104.2117 EKtot = 78037.6434 EPtot = -396141.8551 BOND = 1404.3356 ANGLE = 3773.8613 DIHED = 5397.3959 1-4 NB = 1786.5015 1-4 EEL = 24355.7969 VDWAALS = 52330.4687 EELEC = -485190.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 265116.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318104.1546 EKtot = 78233.4821 EPtot = -396337.6367 BOND = 1361.9932 ANGLE = 3768.1121 DIHED = 5387.0082 1-4 NB = 1814.4344 1-4 EEL = 24347.7871 VDWAALS = 52446.0517 EELEC = -485463.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 265117.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318104.2217 EKtot = 77951.5016 EPtot = -396055.7234 BOND = 1397.5709 ANGLE = 3750.8179 DIHED = 5401.0206 1-4 NB = 1784.1211 1-4 EEL = 24330.3430 VDWAALS = 52783.9931 EELEC = -485503.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 265118.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318102.1879 EKtot = 78080.0221 EPtot = -396182.2100 BOND = 1407.1632 ANGLE = 3752.4151 DIHED = 5381.1077 1-4 NB = 1785.6879 1-4 EEL = 24307.6510 VDWAALS = 52706.2931 EELEC = -485522.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 265119.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318102.9728 EKtot = 77991.9315 EPtot = -396094.9044 BOND = 1400.0830 ANGLE = 3743.1838 DIHED = 5402.6101 1-4 NB = 1791.2385 1-4 EEL = 24329.6829 VDWAALS = 52915.4197 EELEC = -485677.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 265120.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318103.4942 EKtot = 78217.2894 EPtot = -396320.7837 BOND = 1372.4225 ANGLE = 3784.0458 DIHED = 5343.2293 1-4 NB = 1810.6208 1-4 EEL = 24251.5940 VDWAALS = 51883.8949 EELEC = -484766.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 265121.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318103.8771 EKtot = 78318.6383 EPtot = -396422.5154 BOND = 1376.1428 ANGLE = 3736.5484 DIHED = 5400.2099 1-4 NB = 1770.9182 1-4 EEL = 24246.2067 VDWAALS = 52690.0105 EELEC = -485642.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 265122.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318103.7923 EKtot = 78160.7193 EPtot = -396264.5116 BOND = 1394.1869 ANGLE = 3696.2175 DIHED = 5381.8649 1-4 NB = 1825.9589 1-4 EEL = 24333.5155 VDWAALS = 52377.0690 EELEC = -485273.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 265123.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318103.1588 EKtot = 78149.6224 EPtot = -396252.7812 BOND = 1372.9284 ANGLE = 3680.5345 DIHED = 5357.0309 1-4 NB = 1824.9213 1-4 EEL = 24283.8288 VDWAALS = 51940.5179 EELEC = -484712.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 265124.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318103.2926 EKtot = 78107.9316 EPtot = -396211.2242 BOND = 1398.5637 ANGLE = 3764.4926 DIHED = 5443.4634 1-4 NB = 1779.4206 1-4 EEL = 24272.5188 VDWAALS = 52333.5161 EELEC = -485203.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 265125.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318103.2087 EKtot = 77941.3497 EPtot = -396044.5584 BOND = 1394.6209 ANGLE = 3773.2328 DIHED = 5394.9336 1-4 NB = 1791.6464 1-4 EEL = 24357.4277 VDWAALS = 52411.0933 EELEC = -485167.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 265126.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318104.3064 EKtot = 77913.1853 EPtot = -396017.4917 BOND = 1423.7632 ANGLE = 3731.4867 DIHED = 5346.3449 1-4 NB = 1778.3010 1-4 EEL = 24268.5556 VDWAALS = 52464.4496 EELEC = -485030.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 265127.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318103.3531 EKtot = 78062.9464 EPtot = -396166.2995 BOND = 1414.3021 ANGLE = 3797.9602 DIHED = 5385.4350 1-4 NB = 1774.3951 1-4 EEL = 24296.4292 VDWAALS = 52533.8688 EELEC = -485368.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 265128.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318102.2164 EKtot = 77728.1414 EPtot = -395830.3578 BOND = 1445.4683 ANGLE = 3686.1176 DIHED = 5385.9630 1-4 NB = 1727.9722 1-4 EEL = 24320.3946 VDWAALS = 52199.9983 EELEC = -484596.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 265129.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318104.8619 EKtot = 77989.5382 EPtot = -396094.4001 BOND = 1412.9287 ANGLE = 3744.2721 DIHED = 5367.8825 1-4 NB = 1794.3537 1-4 EEL = 24358.0171 VDWAALS = 52349.7448 EELEC = -485121.5990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 265130.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318102.0775 EKtot = 78196.3532 EPtot = -396298.4307 BOND = 1442.5816 ANGLE = 3703.9961 DIHED = 5349.9068 1-4 NB = 1792.7423 1-4 EEL = 24401.0259 VDWAALS = 52932.2215 EELEC = -485920.9050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 265131.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318102.3085 EKtot = 78226.7363 EPtot = -396329.0448 BOND = 1402.1133 ANGLE = 3719.0806 DIHED = 5369.1127 1-4 NB = 1786.2036 1-4 EEL = 24346.3141 VDWAALS = 52712.8300 EELEC = -485664.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 265132.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -318104.4568 EKtot = 78622.6522 EPtot = -396727.1090 BOND = 1381.2295 ANGLE = 3740.5940 DIHED = 5342.3445 1-4 NB = 1781.6577 1-4 EEL = 24337.3427 VDWAALS = 52335.4009 EELEC = -485645.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 265133.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318104.2823 EKtot = 78071.2845 EPtot = -396175.5668 BOND = 1365.6791 ANGLE = 3651.9226 DIHED = 5389.2843 1-4 NB = 1796.9875 1-4 EEL = 24356.2120 VDWAALS = 52572.7771 EELEC = -485308.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 265134.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318103.2986 EKtot = 77990.0097 EPtot = -396093.3083 BOND = 1414.1399 ANGLE = 3706.2991 DIHED = 5390.8105 1-4 NB = 1786.0540 1-4 EEL = 24354.8338 VDWAALS = 52077.7415 EELEC = -484823.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 265135.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318103.6356 EKtot = 78099.3389 EPtot = -396202.9746 BOND = 1407.0622 ANGLE = 3721.9999 DIHED = 5416.6555 1-4 NB = 1754.7619 1-4 EEL = 24293.9077 VDWAALS = 52190.4277 EELEC = -484987.7894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 265136.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318102.8551 EKtot = 77935.5966 EPtot = -396038.4516 BOND = 1397.7442 ANGLE = 3652.8084 DIHED = 5367.6907 1-4 NB = 1799.5512 1-4 EEL = 24377.6119 VDWAALS = 52424.1196 EELEC = -485057.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 265137.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318103.6218 EKtot = 78083.4608 EPtot = -396187.0826 BOND = 1450.4565 ANGLE = 3648.8441 DIHED = 5432.2748 1-4 NB = 1782.2445 1-4 EEL = 24391.0915 VDWAALS = 52429.3111 EELEC = -485321.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 265138.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318104.7606 EKtot = 77950.4404 EPtot = -396055.2009 BOND = 1368.3305 ANGLE = 3720.9032 DIHED = 5389.7026 1-4 NB = 1790.7430 1-4 EEL = 24343.8681 VDWAALS = 52238.7799 EELEC = -484907.5282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 265139.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -318104.8634 EKtot = 78634.2270 EPtot = -396739.0904 BOND = 1425.1546 ANGLE = 3698.7324 DIHED = 5406.7252 1-4 NB = 1791.2118 1-4 EEL = 24345.5086 VDWAALS = 52597.5213 EELEC = -486003.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 265140.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318103.6866 EKtot = 78089.7617 EPtot = -396193.4483 BOND = 1446.7522 ANGLE = 3658.0547 DIHED = 5382.7298 1-4 NB = 1794.9210 1-4 EEL = 24368.8215 VDWAALS = 52299.0065 EELEC = -485143.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 265141.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318104.9348 EKtot = 78173.4286 EPtot = -396278.3634 BOND = 1389.9978 ANGLE = 3726.5437 DIHED = 5381.4636 1-4 NB = 1823.8346 1-4 EEL = 24371.2126 VDWAALS = 52829.5948 EELEC = -485801.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 265142.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318103.1292 EKtot = 78167.0421 EPtot = -396270.1713 BOND = 1382.3393 ANGLE = 3687.0252 DIHED = 5441.4074 1-4 NB = 1793.8700 1-4 EEL = 24368.1557 VDWAALS = 52538.8215 EELEC = -485481.7904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 265143.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318103.7398 EKtot = 78154.1044 EPtot = -396257.8443 BOND = 1336.7282 ANGLE = 3720.3323 DIHED = 5405.4189 1-4 NB = 1762.7805 1-4 EEL = 24378.3889 VDWAALS = 53196.2559 EELEC = -486057.7490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 265144.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318104.8357 EKtot = 78472.9196 EPtot = -396577.7553 BOND = 1395.3755 ANGLE = 3658.8440 DIHED = 5369.3462 1-4 NB = 1790.5948 1-4 EEL = 24345.8858 VDWAALS = 52011.8063 EELEC = -485149.6079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 265145.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318102.4571 EKtot = 77989.8331 EPtot = -396092.2902 BOND = 1374.5400 ANGLE = 3758.6811 DIHED = 5388.9911 1-4 NB = 1793.0992 1-4 EEL = 24317.2311 VDWAALS = 51991.5517 EELEC = -484716.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 265146.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318103.8997 EKtot = 78005.1535 EPtot = -396109.0533 BOND = 1391.2595 ANGLE = 3643.3078 DIHED = 5403.6267 1-4 NB = 1781.7693 1-4 EEL = 24340.7785 VDWAALS = 52592.4212 EELEC = -485262.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 265147.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318103.4797 EKtot = 77996.4804 EPtot = -396099.9601 BOND = 1413.0540 ANGLE = 3698.8533 DIHED = 5403.8796 1-4 NB = 1784.6083 1-4 EEL = 24372.6269 VDWAALS = 52620.4124 EELEC = -485393.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 265148.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318102.7050 EKtot = 77907.6832 EPtot = -396010.3882 BOND = 1380.8573 ANGLE = 3730.0030 DIHED = 5393.8644 1-4 NB = 1820.1901 1-4 EEL = 24348.4897 VDWAALS = 52820.9603 EELEC = -485504.7530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 265149.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318103.3424 EKtot = 78127.1394 EPtot = -396230.4818 BOND = 1393.5498 ANGLE = 3719.0768 DIHED = 5368.4020 1-4 NB = 1791.6197 1-4 EEL = 24306.4880 VDWAALS = 52494.5081 EELEC = -485304.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 265150.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318104.4372 EKtot = 78064.5527 EPtot = -396168.9898 BOND = 1348.1490 ANGLE = 3666.6489 DIHED = 5391.5452 1-4 NB = 1776.3656 1-4 EEL = 24319.8212 VDWAALS = 52562.3706 EELEC = -485233.8903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 265151.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318103.0055 EKtot = 78244.7480 EPtot = -396347.7535 BOND = 1402.6015 ANGLE = 3719.5667 DIHED = 5392.7629 1-4 NB = 1805.4485 1-4 EEL = 24346.2676 VDWAALS = 52788.4755 EELEC = -485802.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 265152.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318103.4713 EKtot = 78117.2647 EPtot = -396220.7360 BOND = 1423.5409 ANGLE = 3743.7124 DIHED = 5415.6842 1-4 NB = 1771.5642 1-4 EEL = 24277.4134 VDWAALS = 52182.6481 EELEC = -485035.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 265153.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318103.5923 EKtot = 78079.5307 EPtot = -396183.1231 BOND = 1406.3727 ANGLE = 3728.7722 DIHED = 5381.4510 1-4 NB = 1767.6204 1-4 EEL = 24361.4498 VDWAALS = 52178.9727 EELEC = -485007.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 265154.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318102.7530 EKtot = 77680.6396 EPtot = -395783.3927 BOND = 1384.3546 ANGLE = 3732.1180 DIHED = 5373.2778 1-4 NB = 1804.4772 1-4 EEL = 24346.6028 VDWAALS = 52346.7208 EELEC = -484770.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 265155.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318104.1910 EKtot = 78199.5874 EPtot = -396303.7784 BOND = 1388.0243 ANGLE = 3715.7316 DIHED = 5375.1010 1-4 NB = 1789.9147 1-4 EEL = 24429.7017 VDWAALS = 52937.9007 EELEC = -485940.1523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 265156.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318103.1137 EKtot = 78159.9133 EPtot = -396263.0270 BOND = 1392.8298 ANGLE = 3710.0326 DIHED = 5393.4713 1-4 NB = 1819.3348 1-4 EEL = 24409.4385 VDWAALS = 52262.4159 EELEC = -485250.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 265157.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318104.0354 EKtot = 78324.0840 EPtot = -396428.1195 BOND = 1405.9399 ANGLE = 3705.8064 DIHED = 5396.0242 1-4 NB = 1819.6469 1-4 EEL = 24383.9537 VDWAALS = 52259.6185 EELEC = -485399.1091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 265158.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318104.0437 EKtot = 78150.5417 EPtot = -396254.5854 BOND = 1409.4893 ANGLE = 3689.8329 DIHED = 5404.2508 1-4 NB = 1801.9549 1-4 EEL = 24395.4953 VDWAALS = 52161.1633 EELEC = -485116.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 265159.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318104.3739 EKtot = 78094.2327 EPtot = -396198.6065 BOND = 1504.5010 ANGLE = 3711.4077 DIHED = 5406.4388 1-4 NB = 1806.1985 1-4 EEL = 24361.8506 VDWAALS = 52766.3491 EELEC = -485755.3523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 265160.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318104.6125 EKtot = 78010.9764 EPtot = -396115.5889 BOND = 1386.7181 ANGLE = 3750.8500 DIHED = 5386.9591 1-4 NB = 1813.4374 1-4 EEL = 24384.7757 VDWAALS = 52278.5534 EELEC = -485116.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 265161.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318102.5757 EKtot = 77900.7848 EPtot = -396003.3605 BOND = 1396.5001 ANGLE = 3637.9281 DIHED = 5449.6813 1-4 NB = 1797.4122 1-4 EEL = 24396.2670 VDWAALS = 53098.2685 EELEC = -485779.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9766E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 265162.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318103.0782 EKtot = 77965.8377 EPtot = -396068.9159 BOND = 1398.8540 ANGLE = 3747.6775 DIHED = 5400.9997 1-4 NB = 1803.6926 1-4 EEL = 24345.9382 VDWAALS = 52961.5717 EELEC = -485727.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 265163.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318103.1599 EKtot = 78190.8296 EPtot = -396293.9895 BOND = 1389.4610 ANGLE = 3692.4280 DIHED = 5419.4601 1-4 NB = 1819.3017 1-4 EEL = 24345.8372 VDWAALS = 52573.9925 EELEC = -485534.4701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 265164.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318102.4857 EKtot = 78206.4758 EPtot = -396308.9615 BOND = 1409.4945 ANGLE = 3746.1647 DIHED = 5435.0703 1-4 NB = 1756.1669 1-4 EEL = 24332.1451 VDWAALS = 52374.8593 EELEC = -485362.8623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 265165.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318103.1983 EKtot = 78322.1256 EPtot = -396425.3239 BOND = 1385.7258 ANGLE = 3763.0806 DIHED = 5385.1370 1-4 NB = 1798.0784 1-4 EEL = 24362.0811 VDWAALS = 52209.8128 EELEC = -485329.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 265166.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318101.5536 EKtot = 77833.1333 EPtot = -395934.6869 BOND = 1444.4135 ANGLE = 3696.8415 DIHED = 5387.4591 1-4 NB = 1808.4019 1-4 EEL = 24330.2315 VDWAALS = 52555.0187 EELEC = -485157.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 265167.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318101.9239 EKtot = 77829.4379 EPtot = -395931.3618 BOND = 1389.6555 ANGLE = 3796.1176 DIHED = 5394.4357 1-4 NB = 1806.0762 1-4 EEL = 24309.2442 VDWAALS = 52451.1195 EELEC = -485078.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 265168.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318102.9658 EKtot = 78049.6422 EPtot = -396152.6081 BOND = 1433.9186 ANGLE = 3784.5592 DIHED = 5430.5604 1-4 NB = 1784.2605 1-4 EEL = 24299.5131 VDWAALS = 52762.3330 EELEC = -485647.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 265169.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318103.2376 EKtot = 78129.3595 EPtot = -396232.5970 BOND = 1391.9886 ANGLE = 3726.8523 DIHED = 5366.8233 1-4 NB = 1819.6866 1-4 EEL = 24399.9319 VDWAALS = 52369.2894 EELEC = -485307.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 265170.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318102.3488 EKtot = 78021.2812 EPtot = -396123.6300 BOND = 1414.1061 ANGLE = 3729.1708 DIHED = 5358.4636 1-4 NB = 1787.8197 1-4 EEL = 24426.9993 VDWAALS = 52656.8953 EELEC = -485497.0848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 265171.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318102.8151 EKtot = 77960.3360 EPtot = -396063.1511 BOND = 1464.0656 ANGLE = 3716.7155 DIHED = 5390.1027 1-4 NB = 1799.1572 1-4 EEL = 24356.0577 VDWAALS = 51712.9241 EELEC = -484502.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 265172.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318102.9892 EKtot = 77769.5095 EPtot = -395872.4987 BOND = 1369.9330 ANGLE = 3780.2034 DIHED = 5450.1903 1-4 NB = 1781.3340 1-4 EEL = 24328.3116 VDWAALS = 52404.7836 EELEC = -484987.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 265173.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318104.3995 EKtot = 78028.2449 EPtot = -396132.6444 BOND = 1426.7833 ANGLE = 3744.2100 DIHED = 5382.4619 1-4 NB = 1813.1549 1-4 EEL = 24332.0853 VDWAALS = 52536.0412 EELEC = -485367.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 265174.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318104.0699 EKtot = 78186.5082 EPtot = -396290.5782 BOND = 1349.7627 ANGLE = 3707.1726 DIHED = 5409.4620 1-4 NB = 1796.7645 1-4 EEL = 24275.8141 VDWAALS = 52608.4886 EELEC = -485438.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 265175.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318104.1109 EKtot = 78133.8795 EPtot = -396237.9905 BOND = 1463.2332 ANGLE = 3739.5341 DIHED = 5404.0892 1-4 NB = 1803.6533 1-4 EEL = 24398.3829 VDWAALS = 52546.9118 EELEC = -485593.7950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 265176.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318104.3885 EKtot = 78280.7046 EPtot = -396385.0931 BOND = 1424.4313 ANGLE = 3757.6927 DIHED = 5401.7781 1-4 NB = 1758.8314 1-4 EEL = 24300.0020 VDWAALS = 52734.4879 EELEC = -485762.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 265177.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318102.7576 EKtot = 78069.1800 EPtot = -396171.9377 BOND = 1416.3465 ANGLE = 3698.0707 DIHED = 5357.7707 1-4 NB = 1773.6676 1-4 EEL = 24438.3981 VDWAALS = 52249.5008 EELEC = -485105.6922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 265178.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318104.5359 EKtot = 78015.1854 EPtot = -396119.7212 BOND = 1423.4812 ANGLE = 3686.7538 DIHED = 5385.6000 1-4 NB = 1784.5004 1-4 EEL = 24318.0785 VDWAALS = 52417.0570 EELEC = -485135.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 265179.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318105.4561 EKtot = 78356.6978 EPtot = -396462.1538 BOND = 1365.4435 ANGLE = 3722.3553 DIHED = 5356.9979 1-4 NB = 1765.0583 1-4 EEL = 24351.8550 VDWAALS = 52927.2813 EELEC = -485951.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 265180.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318102.9582 EKtot = 78433.8758 EPtot = -396536.8340 BOND = 1417.3484 ANGLE = 3694.7330 DIHED = 5373.9827 1-4 NB = 1781.1543 1-4 EEL = 24356.5972 VDWAALS = 52440.1272 EELEC = -485600.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 265181.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318102.5679 EKtot = 78100.9280 EPtot = -396203.4959 BOND = 1376.7597 ANGLE = 3723.3105 DIHED = 5405.7708 1-4 NB = 1777.3796 1-4 EEL = 24358.2518 VDWAALS = 52932.2414 EELEC = -485777.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 265182.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318103.3104 EKtot = 78085.2001 EPtot = -396188.5105 BOND = 1377.9406 ANGLE = 3691.8010 DIHED = 5387.5031 1-4 NB = 1779.0773 1-4 EEL = 24329.0758 VDWAALS = 52537.3935 EELEC = -485291.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 265183.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318103.2055 EKtot = 77994.3903 EPtot = -396097.5958 BOND = 1400.9768 ANGLE = 3695.5797 DIHED = 5360.3687 1-4 NB = 1804.4468 1-4 EEL = 24358.3219 VDWAALS = 52470.6381 EELEC = -485187.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 265184.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318103.0821 EKtot = 77916.4089 EPtot = -396019.4910 BOND = 1405.2476 ANGLE = 3779.0808 DIHED = 5375.7846 1-4 NB = 1791.6955 1-4 EEL = 24353.8795 VDWAALS = 52603.7332 EELEC = -485328.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 265185.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318102.1993 EKtot = 78131.0337 EPtot = -396233.2331 BOND = 1450.5625 ANGLE = 3682.2593 DIHED = 5410.7706 1-4 NB = 1797.5287 1-4 EEL = 24357.1469 VDWAALS = 52183.5587 EELEC = -485115.0597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 265186.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318102.3509 EKtot = 78006.3480 EPtot = -396108.6990 BOND = 1351.3364 ANGLE = 3768.3947 DIHED = 5396.8479 1-4 NB = 1802.6923 1-4 EEL = 24309.0976 VDWAALS = 52774.4848 EELEC = -485511.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 265187.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318105.3032 EKtot = 78153.1060 EPtot = -396258.4092 BOND = 1387.6969 ANGLE = 3732.8349 DIHED = 5401.8786 1-4 NB = 1769.7945 1-4 EEL = 24312.6777 VDWAALS = 52023.9845 EELEC = -484887.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 265188.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318103.6678 EKtot = 78270.0989 EPtot = -396373.7667 BOND = 1446.0952 ANGLE = 3740.4325 DIHED = 5365.1808 1-4 NB = 1792.7277 1-4 EEL = 24333.7481 VDWAALS = 52828.1018 EELEC = -485880.0526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 265189.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318102.8441 EKtot = 78026.1509 EPtot = -396128.9951 BOND = 1406.8912 ANGLE = 3718.3181 DIHED = 5379.5537 1-4 NB = 1776.9032 1-4 EEL = 24339.1807 VDWAALS = 52378.7995 EELEC = -485128.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 265190.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318102.9714 EKtot = 78198.4630 EPtot = -396301.4344 BOND = 1381.5018 ANGLE = 3677.8377 DIHED = 5380.9645 1-4 NB = 1794.7560 1-4 EEL = 24455.2977 VDWAALS = 52249.0667 EELEC = -485240.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 265191.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318104.2733 EKtot = 77954.5633 EPtot = -396058.8366 BOND = 1452.8020 ANGLE = 3722.2311 DIHED = 5393.9489 1-4 NB = 1760.1273 1-4 EEL = 24276.2793 VDWAALS = 52649.4873 EELEC = -485313.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 265192.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318105.6899 EKtot = 78405.8977 EPtot = -396511.5876 BOND = 1387.5962 ANGLE = 3648.0230 DIHED = 5410.1228 1-4 NB = 1792.4786 1-4 EEL = 24449.0681 VDWAALS = 52825.4184 EELEC = -486024.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 265193.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318103.4734 EKtot = 78103.0844 EPtot = -396206.5578 BOND = 1380.4051 ANGLE = 3833.0914 DIHED = 5360.8813 1-4 NB = 1822.4584 1-4 EEL = 24397.0549 VDWAALS = 53129.4861 EELEC = -486129.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3370E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 265194.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318103.5668 EKtot = 77986.1648 EPtot = -396089.7316 BOND = 1376.7427 ANGLE = 3687.3182 DIHED = 5394.2883 1-4 NB = 1776.1498 1-4 EEL = 24384.9895 VDWAALS = 52721.3684 EELEC = -485430.5886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 265195.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318104.5419 EKtot = 77866.2575 EPtot = -395970.7993 BOND = 1373.2546 ANGLE = 3678.4638 DIHED = 5452.3062 1-4 NB = 1797.6096 1-4 EEL = 24460.8181 VDWAALS = 52249.5786 EELEC = -484982.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 265196.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318103.6232 EKtot = 77891.7811 EPtot = -395995.4043 BOND = 1428.6643 ANGLE = 3752.2144 DIHED = 5356.6097 1-4 NB = 1794.1168 1-4 EEL = 24458.7450 VDWAALS = 52369.5972 EELEC = -485155.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3431E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 265197.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318104.8975 EKtot = 78037.3032 EPtot = -396142.2006 BOND = 1388.8042 ANGLE = 3713.4595 DIHED = 5417.0571 1-4 NB = 1785.2436 1-4 EEL = 24381.1951 VDWAALS = 52575.2556 EELEC = -485403.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 265198.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318103.4571 EKtot = 77985.0546 EPtot = -396088.5117 BOND = 1412.4494 ANGLE = 3774.0621 DIHED = 5399.0210 1-4 NB = 1823.3849 1-4 EEL = 24315.4891 VDWAALS = 52339.0131 EELEC = -485151.9313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 265199.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318103.0626 EKtot = 77964.2596 EPtot = -396067.3221 BOND = 1317.5057 ANGLE = 3747.1240 DIHED = 5413.6729 1-4 NB = 1791.8357 1-4 EEL = 24431.6065 VDWAALS = 52450.9795 EELEC = -485220.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 265200.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318103.1034 EKtot = 77899.3800 EPtot = -396002.4834 BOND = 1394.4988 ANGLE = 3738.6125 DIHED = 5411.1420 1-4 NB = 1769.7775 1-4 EEL = 24362.1565 VDWAALS = 52001.2508 EELEC = -484679.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 265201.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318103.7572 EKtot = 78072.9579 EPtot = -396176.7151 BOND = 1420.1520 ANGLE = 3668.3670 DIHED = 5368.0653 1-4 NB = 1786.7852 1-4 EEL = 24458.1739 VDWAALS = 52231.2546 EELEC = -485109.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 265202.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318104.0826 EKtot = 78291.3419 EPtot = -396395.4245 BOND = 1422.4541 ANGLE = 3731.4853 DIHED = 5404.2020 1-4 NB = 1780.8924 1-4 EEL = 24418.1873 VDWAALS = 52712.0053 EELEC = -485864.6510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 265203.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318103.2258 EKtot = 78151.2541 EPtot = -396254.4798 BOND = 1417.7619 ANGLE = 3771.5614 DIHED = 5379.3055 1-4 NB = 1766.6916 1-4 EEL = 24407.8068 VDWAALS = 52101.1791 EELEC = -485098.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 265204.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318104.7859 EKtot = 78271.3259 EPtot = -396376.1118 BOND = 1364.8617 ANGLE = 3749.2515 DIHED = 5370.4602 1-4 NB = 1766.7418 1-4 EEL = 24427.7154 VDWAALS = 53041.7670 EELEC = -486096.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 265205.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318105.0204 EKtot = 78009.6472 EPtot = -396114.6675 BOND = 1442.1461 ANGLE = 3700.6152 DIHED = 5384.9123 1-4 NB = 1791.0854 1-4 EEL = 24426.3370 VDWAALS = 52287.7123 EELEC = -485147.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 265206.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318104.8170 EKtot = 78455.3486 EPtot = -396560.1655 BOND = 1381.1373 ANGLE = 3711.7079 DIHED = 5431.2570 1-4 NB = 1797.9611 1-4 EEL = 24385.9762 VDWAALS = 52501.7008 EELEC = -485769.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 265207.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318103.1778 EKtot = 78210.4198 EPtot = -396313.5976 BOND = 1434.3292 ANGLE = 3733.6289 DIHED = 5400.0768 1-4 NB = 1809.6508 1-4 EEL = 24299.3484 VDWAALS = 52871.3633 EELEC = -485861.9950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 265208.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318102.1005 EKtot = 78013.3248 EPtot = -396115.4253 BOND = 1424.9527 ANGLE = 3771.4087 DIHED = 5413.7609 1-4 NB = 1801.3897 1-4 EEL = 24351.6686 VDWAALS = 52358.6435 EELEC = -485237.2494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 265209.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318103.1158 EKtot = 78169.8545 EPtot = -396272.9703 BOND = 1457.5251 ANGLE = 3711.7004 DIHED = 5412.4216 1-4 NB = 1781.7378 1-4 EEL = 24351.2818 VDWAALS = 52293.0730 EELEC = -485280.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 265210.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318104.6870 EKtot = 78081.5305 EPtot = -396186.2175 BOND = 1350.8412 ANGLE = 3730.0797 DIHED = 5399.1648 1-4 NB = 1810.8719 1-4 EEL = 24419.2183 VDWAALS = 52024.7380 EELEC = -484921.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 265211.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318103.3797 EKtot = 77957.2412 EPtot = -396060.6209 BOND = 1361.4897 ANGLE = 3742.5326 DIHED = 5387.6216 1-4 NB = 1803.2564 1-4 EEL = 24414.1612 VDWAALS = 52751.1471 EELEC = -485520.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 265212.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318103.6149 EKtot = 78140.0140 EPtot = -396243.6290 BOND = 1360.9595 ANGLE = 3665.7465 DIHED = 5413.4762 1-4 NB = 1825.2793 1-4 EEL = 24398.6493 VDWAALS = 52300.1409 EELEC = -485207.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 265213.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318103.4764 EKtot = 78071.0585 EPtot = -396174.5349 BOND = 1390.7350 ANGLE = 3724.7680 DIHED = 5381.9518 1-4 NB = 1796.3849 1-4 EEL = 24395.9457 VDWAALS = 52089.3034 EELEC = -484953.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 265214.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318102.7798 EKtot = 78026.2720 EPtot = -396129.0519 BOND = 1414.1699 ANGLE = 3788.0129 DIHED = 5388.2621 1-4 NB = 1800.7001 1-4 EEL = 24384.8901 VDWAALS = 52156.5467 EELEC = -485061.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 265215.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318105.2645 EKtot = 78182.9713 EPtot = -396288.2358 BOND = 1392.3251 ANGLE = 3753.0219 DIHED = 5401.4814 1-4 NB = 1777.4778 1-4 EEL = 24361.2759 VDWAALS = 51898.3721 EELEC = -484872.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 265216.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318103.6626 EKtot = 78068.5442 EPtot = -396172.2069 BOND = 1389.8421 ANGLE = 3701.5510 DIHED = 5439.7555 1-4 NB = 1788.7605 1-4 EEL = 24371.8242 VDWAALS = 53209.3152 EELEC = -486073.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 265217.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318103.6204 EKtot = 78012.2183 EPtot = -396115.8387 BOND = 1380.1165 ANGLE = 3731.1929 DIHED = 5353.0161 1-4 NB = 1777.4223 1-4 EEL = 24363.2307 VDWAALS = 52231.3895 EELEC = -484952.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 265218.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318102.7546 EKtot = 78062.0909 EPtot = -396164.8455 BOND = 1388.0776 ANGLE = 3762.4626 DIHED = 5366.6730 1-4 NB = 1786.2927 1-4 EEL = 24392.5218 VDWAALS = 52165.1218 EELEC = -485025.9950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 265219.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318103.9642 EKtot = 78410.3507 EPtot = -396514.3149 BOND = 1433.8610 ANGLE = 3708.6063 DIHED = 5375.7557 1-4 NB = 1787.3637 1-4 EEL = 24397.9674 VDWAALS = 52210.2763 EELEC = -485428.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 265220.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318104.1866 EKtot = 78335.6344 EPtot = -396439.8211 BOND = 1426.1181 ANGLE = 3637.4855 DIHED = 5396.2310 1-4 NB = 1765.7560 1-4 EEL = 24373.4350 VDWAALS = 52335.5068 EELEC = -485374.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 265221.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318104.3542 EKtot = 78114.6140 EPtot = -396218.9682 BOND = 1335.1087 ANGLE = 3681.8462 DIHED = 5367.2803 1-4 NB = 1818.6363 1-4 EEL = 24419.4732 VDWAALS = 52324.2725 EELEC = -485165.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 265222.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318102.9278 EKtot = 77856.8075 EPtot = -395959.7353 BOND = 1337.0132 ANGLE = 3770.8135 DIHED = 5384.9390 1-4 NB = 1794.6023 1-4 EEL = 24363.9280 VDWAALS = 52555.3229 EELEC = -485166.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 265223.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318101.9263 EKtot = 77997.6561 EPtot = -396099.5824 BOND = 1387.0103 ANGLE = 3793.6074 DIHED = 5388.6144 1-4 NB = 1798.2836 1-4 EEL = 24325.1711 VDWAALS = 52103.1856 EELEC = -484895.4547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 265224.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318104.9201 EKtot = 77972.2692 EPtot = -396077.1893 BOND = 1351.3884 ANGLE = 3676.4278 DIHED = 5385.2800 1-4 NB = 1799.5201 1-4 EEL = 24363.4472 VDWAALS = 52311.4355 EELEC = -484964.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 265225.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318103.7417 EKtot = 77998.5673 EPtot = -396102.3090 BOND = 1441.2393 ANGLE = 3694.4720 DIHED = 5399.7130 1-4 NB = 1769.5661 1-4 EEL = 24382.0415 VDWAALS = 52278.2673 EELEC = -485067.6082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 265226.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318103.6557 EKtot = 78168.7689 EPtot = -396272.4246 BOND = 1440.5864 ANGLE = 3696.4709 DIHED = 5393.2053 1-4 NB = 1796.9312 1-4 EEL = 24332.0552 VDWAALS = 52547.8673 EELEC = -485479.5408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 265227.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318104.8317 EKtot = 78169.3579 EPtot = -396274.1896 BOND = 1416.8208 ANGLE = 3688.3011 DIHED = 5395.6311 1-4 NB = 1807.1546 1-4 EEL = 24285.5454 VDWAALS = 52694.5054 EELEC = -485562.1479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 265228.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318102.6729 EKtot = 78091.7200 EPtot = -396194.3928 BOND = 1382.7767 ANGLE = 3662.0422 DIHED = 5355.5468 1-4 NB = 1835.7968 1-4 EEL = 24360.4592 VDWAALS = 52224.3133 EELEC = -485015.3279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 265229.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318105.0270 EKtot = 78309.4245 EPtot = -396414.4515 BOND = 1346.4327 ANGLE = 3688.4043 DIHED = 5392.0665 1-4 NB = 1800.2754 1-4 EEL = 24366.0393 VDWAALS = 52487.6759 EELEC = -485495.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 265230.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318104.1238 EKtot = 78063.0382 EPtot = -396167.1620 BOND = 1374.9327 ANGLE = 3703.9888 DIHED = 5347.7625 1-4 NB = 1811.2980 1-4 EEL = 24427.3329 VDWAALS = 52486.3886 EELEC = -485318.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 265231.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318104.7325 EKtot = 78369.1335 EPtot = -396473.8660 BOND = 1383.4654 ANGLE = 3728.7142 DIHED = 5403.8315 1-4 NB = 1799.9134 1-4 EEL = 24294.9344 VDWAALS = 52297.9961 EELEC = -485382.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 265232.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318104.4876 EKtot = 78235.6663 EPtot = -396340.1539 BOND = 1367.8781 ANGLE = 3663.4504 DIHED = 5337.9499 1-4 NB = 1784.8827 1-4 EEL = 24348.8263 VDWAALS = 52053.1132 EELEC = -484896.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 265233.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318102.3644 EKtot = 77868.9026 EPtot = -395971.2670 BOND = 1451.8700 ANGLE = 3758.4952 DIHED = 5380.8380 1-4 NB = 1765.0507 1-4 EEL = 24356.8687 VDWAALS = 51840.9370 EELEC = -484525.3265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 265234.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318104.4547 EKtot = 78050.6285 EPtot = -396155.0832 BOND = 1372.2676 ANGLE = 3757.3821 DIHED = 5398.0683 1-4 NB = 1771.3600 1-4 EEL = 24391.7591 VDWAALS = 52498.2693 EELEC = -485344.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 265235.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318103.5311 EKtot = 78245.5742 EPtot = -396349.1054 BOND = 1325.9004 ANGLE = 3717.1505 DIHED = 5406.8910 1-4 NB = 1798.2248 1-4 EEL = 24327.3090 VDWAALS = 52556.5539 EELEC = -485481.1349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 265236.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318103.8910 EKtot = 77967.7115 EPtot = -396071.6025 BOND = 1441.5551 ANGLE = 3761.0626 DIHED = 5379.3050 1-4 NB = 1810.5727 1-4 EEL = 24376.4508 VDWAALS = 52129.7536 EELEC = -484970.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 265237.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318104.7652 EKtot = 77945.9853 EPtot = -396050.7506 BOND = 1380.6967 ANGLE = 3687.4785 DIHED = 5420.5027 1-4 NB = 1790.3291 1-4 EEL = 24388.4902 VDWAALS = 52733.0074 EELEC = -485451.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 265238.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318104.3793 EKtot = 78263.4657 EPtot = -396367.8449 BOND = 1404.2378 ANGLE = 3710.2183 DIHED = 5370.1560 1-4 NB = 1781.6284 1-4 EEL = 24350.0305 VDWAALS = 52779.1842 EELEC = -485763.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 265239.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318104.0616 EKtot = 78422.4144 EPtot = -396526.4760 BOND = 1435.9211 ANGLE = 3701.8154 DIHED = 5367.9711 1-4 NB = 1808.9552 1-4 EEL = 24372.5306 VDWAALS = 51942.6439 EELEC = -485156.3133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 265240.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318104.3629 EKtot = 78140.1234 EPtot = -396244.4863 BOND = 1386.0365 ANGLE = 3747.1249 DIHED = 5430.0312 1-4 NB = 1810.7966 1-4 EEL = 24396.9020 VDWAALS = 51706.7604 EELEC = -484722.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 265241.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318103.1374 EKtot = 78400.2284 EPtot = -396503.3657 BOND = 1378.0937 ANGLE = 3686.2884 DIHED = 5417.5483 1-4 NB = 1798.1584 1-4 EEL = 24313.2759 VDWAALS = 52175.3465 EELEC = -485272.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 265242.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318103.7013 EKtot = 78159.7890 EPtot = -396263.4903 BOND = 1391.0610 ANGLE = 3668.4886 DIHED = 5424.0040 1-4 NB = 1778.3916 1-4 EEL = 24402.1011 VDWAALS = 52207.5612 EELEC = -485135.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 265243.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318104.6566 EKtot = 78306.0876 EPtot = -396410.7442 BOND = 1458.1071 ANGLE = 3689.2617 DIHED = 5394.7862 1-4 NB = 1794.5867 1-4 EEL = 24342.8356 VDWAALS = 52575.3133 EELEC = -485665.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 265244.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318104.0395 EKtot = 78230.4217 EPtot = -396334.4612 BOND = 1401.8268 ANGLE = 3747.5074 DIHED = 5371.2933 1-4 NB = 1805.9109 1-4 EEL = 24363.7176 VDWAALS = 52370.9211 EELEC = -485395.6383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 265245.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318105.6953 EKtot = 78311.0851 EPtot = -396416.7804 BOND = 1397.5803 ANGLE = 3646.0277 DIHED = 5385.8065 1-4 NB = 1799.7537 1-4 EEL = 24355.9425 VDWAALS = 52500.8753 EELEC = -485502.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 265246.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318103.0949 EKtot = 78290.7580 EPtot = -396393.8530 BOND = 1408.0903 ANGLE = 3741.1931 DIHED = 5371.3333 1-4 NB = 1816.5077 1-4 EEL = 24391.6194 VDWAALS = 52534.0409 EELEC = -485656.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 265247.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318105.3771 EKtot = 78374.0019 EPtot = -396479.3789 BOND = 1381.5002 ANGLE = 3808.6162 DIHED = 5385.7695 1-4 NB = 1768.1380 1-4 EEL = 24425.4531 VDWAALS = 52681.8726 EELEC = -485930.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 265248.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318102.8889 EKtot = 78004.7984 EPtot = -396107.6873 BOND = 1370.1160 ANGLE = 3863.6433 DIHED = 5382.9462 1-4 NB = 1767.1647 1-4 EEL = 24315.6017 VDWAALS = 52527.5712 EELEC = -485334.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 265249.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318101.0558 EKtot = 78144.5660 EPtot = -396245.6218 BOND = 1421.4659 ANGLE = 3757.9021 DIHED = 5413.5856 1-4 NB = 1768.6286 1-4 EEL = 24369.6915 VDWAALS = 52276.7365 EELEC = -485253.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 265250.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318104.6272 EKtot = 78542.7705 EPtot = -396647.3977 BOND = 1362.1577 ANGLE = 3708.5437 DIHED = 5363.2038 1-4 NB = 1801.0149 1-4 EEL = 24360.4599 VDWAALS = 52566.9696 EELEC = -485809.7473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6675E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 265251.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318103.2296 EKtot = 78205.3232 EPtot = -396308.5527 BOND = 1463.8738 ANGLE = 3717.0692 DIHED = 5420.1343 1-4 NB = 1751.9729 1-4 EEL = 24272.8450 VDWAALS = 52508.2250 EELEC = -485442.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 265252.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318104.1491 EKtot = 78255.1502 EPtot = -396359.2993 BOND = 1406.8344 ANGLE = 3638.6300 DIHED = 5383.6679 1-4 NB = 1787.0974 1-4 EEL = 24414.9977 VDWAALS = 52914.1987 EELEC = -485904.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 265253.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318104.3749 EKtot = 78065.6237 EPtot = -396169.9986 BOND = 1412.6943 ANGLE = 3633.3776 DIHED = 5348.4798 1-4 NB = 1807.9296 1-4 EEL = 24401.0526 VDWAALS = 52008.9410 EELEC = -484782.4735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 265254.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318103.6440 EKtot = 78191.9288 EPtot = -396295.5729 BOND = 1422.1490 ANGLE = 3661.3108 DIHED = 5395.7179 1-4 NB = 1766.2286 1-4 EEL = 24321.6219 VDWAALS = 52593.3971 EELEC = -485455.9982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 265255.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318103.2247 EKtot = 77754.0150 EPtot = -395857.2397 BOND = 1374.6075 ANGLE = 3696.0302 DIHED = 5368.9702 1-4 NB = 1799.2973 1-4 EEL = 24324.6350 VDWAALS = 52211.7284 EELEC = -484632.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 265256.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318103.4271 EKtot = 78078.6029 EPtot = -396182.0300 BOND = 1414.8516 ANGLE = 3696.3613 DIHED = 5402.0131 1-4 NB = 1776.9827 1-4 EEL = 24383.5818 VDWAALS = 52590.9761 EELEC = -485446.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 265257.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318105.8005 EKtot = 77996.2240 EPtot = -396102.0244 BOND = 1352.6963 ANGLE = 3671.3261 DIHED = 5363.0691 1-4 NB = 1798.1232 1-4 EEL = 24375.1560 VDWAALS = 52198.9705 EELEC = -484861.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 265258.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318103.0548 EKtot = 78212.6388 EPtot = -396315.6936 BOND = 1411.5921 ANGLE = 3730.9472 DIHED = 5408.6357 1-4 NB = 1777.3056 1-4 EEL = 24353.8872 VDWAALS = 52459.2711 EELEC = -485457.3324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 265259.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318104.1693 EKtot = 78054.0978 EPtot = -396158.2670 BOND = 1369.0066 ANGLE = 3668.6941 DIHED = 5430.7600 1-4 NB = 1797.9553 1-4 EEL = 24309.9808 VDWAALS = 52418.4718 EELEC = -485153.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 265260.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318104.3449 EKtot = 78078.9375 EPtot = -396183.2824 BOND = 1421.3307 ANGLE = 3645.3413 DIHED = 5414.7205 1-4 NB = 1773.8601 1-4 EEL = 24291.3729 VDWAALS = 52736.9199 EELEC = -485466.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 265261.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318102.6613 EKtot = 78393.3866 EPtot = -396496.0479 BOND = 1402.8720 ANGLE = 3675.2792 DIHED = 5403.7892 1-4 NB = 1799.3356 1-4 EEL = 24317.4191 VDWAALS = 52960.2097 EELEC = -486054.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 265262.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318103.1149 EKtot = 78010.8547 EPtot = -396113.9695 BOND = 1436.5997 ANGLE = 3728.1711 DIHED = 5408.6341 1-4 NB = 1776.4607 1-4 EEL = 24280.5629 VDWAALS = 52303.7360 EELEC = -485048.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 265263.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318105.3444 EKtot = 78123.1091 EPtot = -396228.4536 BOND = 1398.2344 ANGLE = 3735.8206 DIHED = 5404.2179 1-4 NB = 1760.2176 1-4 EEL = 24353.3763 VDWAALS = 52237.1127 EELEC = -485117.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 265264.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318103.3530 EKtot = 78123.1000 EPtot = -396226.4530 BOND = 1381.5604 ANGLE = 3715.1855 DIHED = 5390.9698 1-4 NB = 1781.3020 1-4 EEL = 24423.3225 VDWAALS = 52112.6728 EELEC = -485031.4659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 265265.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318103.5201 EKtot = 78101.9687 EPtot = -396205.4888 BOND = 1351.1630 ANGLE = 3713.1018 DIHED = 5416.3847 1-4 NB = 1800.1592 1-4 EEL = 24377.8421 VDWAALS = 52603.4897 EELEC = -485467.6291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 265266.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318103.2109 EKtot = 77945.1714 EPtot = -396048.3823 BOND = 1369.4684 ANGLE = 3626.9488 DIHED = 5354.2976 1-4 NB = 1782.9120 1-4 EEL = 24441.1073 VDWAALS = 52263.2588 EELEC = -484886.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 265267.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318103.6879 EKtot = 78078.3177 EPtot = -396182.0056 BOND = 1367.6074 ANGLE = 3676.6426 DIHED = 5423.8722 1-4 NB = 1769.4049 1-4 EEL = 24353.3779 VDWAALS = 52353.4046 EELEC = -485126.3152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4069E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 265268.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318104.2999 EKtot = 78057.6958 EPtot = -396161.9956 BOND = 1383.8701 ANGLE = 3694.5563 DIHED = 5385.7865 1-4 NB = 1777.2672 1-4 EEL = 24404.7136 VDWAALS = 52427.8422 EELEC = -485236.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 265269.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318105.2177 EKtot = 78248.1820 EPtot = -396353.3997 BOND = 1375.4833 ANGLE = 3630.0788 DIHED = 5383.3740 1-4 NB = 1781.5297 1-4 EEL = 24413.3245 VDWAALS = 52136.6247 EELEC = -485073.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 265270.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318104.9568 EKtot = 78391.5874 EPtot = -396496.5442 BOND = 1331.7685 ANGLE = 3654.1614 DIHED = 5388.6012 1-4 NB = 1787.6573 1-4 EEL = 24372.0522 VDWAALS = 52979.7013 EELEC = -486010.4860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 265271.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318103.6152 EKtot = 77979.8398 EPtot = -396083.4550 BOND = 1368.3666 ANGLE = 3735.3040 DIHED = 5390.1593 1-4 NB = 1801.9280 1-4 EEL = 24374.8203 VDWAALS = 52229.3838 EELEC = -484983.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 265272.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318102.7327 EKtot = 77951.1832 EPtot = -396053.9159 BOND = 1382.6264 ANGLE = 3720.6924 DIHED = 5375.8104 1-4 NB = 1799.6840 1-4 EEL = 24417.7659 VDWAALS = 51669.0749 EELEC = -484419.5699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 265273.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318104.6745 EKtot = 78182.5052 EPtot = -396287.1797 BOND = 1384.6029 ANGLE = 3670.6056 DIHED = 5373.4772 1-4 NB = 1795.0641 1-4 EEL = 24326.5196 VDWAALS = 52305.5601 EELEC = -485143.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 265274.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318103.6173 EKtot = 77865.6927 EPtot = -395969.3100 BOND = 1352.3385 ANGLE = 3724.0700 DIHED = 5419.0684 1-4 NB = 1791.7930 1-4 EEL = 24342.0185 VDWAALS = 51935.4074 EELEC = -484534.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 265275.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318103.7097 EKtot = 77992.4575 EPtot = -396096.1672 BOND = 1428.2937 ANGLE = 3682.1675 DIHED = 5361.2052 1-4 NB = 1771.2565 1-4 EEL = 24335.5710 VDWAALS = 52107.9831 EELEC = -484782.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 265276.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318104.2005 EKtot = 78382.9910 EPtot = -396487.1916 BOND = 1407.0886 ANGLE = 3691.5516 DIHED = 5361.0808 1-4 NB = 1783.2388 1-4 EEL = 24370.7859 VDWAALS = 52622.4549 EELEC = -485723.3921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 265277.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318102.0485 EKtot = 77925.2428 EPtot = -396027.2912 BOND = 1432.3153 ANGLE = 3680.2945 DIHED = 5361.1002 1-4 NB = 1797.7829 1-4 EEL = 24425.2435 VDWAALS = 52548.5277 EELEC = -485272.5553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 265278.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318104.5058 EKtot = 78010.5927 EPtot = -396115.0984 BOND = 1373.4121 ANGLE = 3670.1617 DIHED = 5397.5177 1-4 NB = 1816.9509 1-4 EEL = 24414.6795 VDWAALS = 52357.7958 EELEC = -485145.6161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 265279.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318104.2761 EKtot = 77999.0438 EPtot = -396103.3199 BOND = 1468.1148 ANGLE = 3676.5555 DIHED = 5396.7840 1-4 NB = 1772.2441 1-4 EEL = 24425.0241 VDWAALS = 52415.0480 EELEC = -485257.0904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 265280.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318105.1879 EKtot = 78447.6158 EPtot = -396552.8037 BOND = 1446.1898 ANGLE = 3655.8964 DIHED = 5387.6072 1-4 NB = 1772.1224 1-4 EEL = 24378.7707 VDWAALS = 52614.0315 EELEC = -485807.4216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 265281.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318102.2158 EKtot = 77911.7316 EPtot = -396013.9473 BOND = 1399.5597 ANGLE = 3747.4420 DIHED = 5391.2565 1-4 NB = 1809.4167 1-4 EEL = 24429.8327 VDWAALS = 52379.0283 EELEC = -485170.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 265282.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318102.5483 EKtot = 78165.4138 EPtot = -396267.9621 BOND = 1371.9515 ANGLE = 3752.2858 DIHED = 5403.0686 1-4 NB = 1787.9356 1-4 EEL = 24358.9875 VDWAALS = 52593.7192 EELEC = -485535.9104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 265283.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318104.1433 EKtot = 77966.0156 EPtot = -396070.1589 BOND = 1418.0088 ANGLE = 3771.7379 DIHED = 5361.7135 1-4 NB = 1759.1367 1-4 EEL = 24323.8145 VDWAALS = 52740.2669 EELEC = -485444.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 265284.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318103.7936 EKtot = 78145.6267 EPtot = -396249.4204 BOND = 1416.1947 ANGLE = 3687.0049 DIHED = 5385.0332 1-4 NB = 1790.4541 1-4 EEL = 24394.9755 VDWAALS = 52418.8539 EELEC = -485341.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 265285.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318105.7012 EKtot = 78127.9422 EPtot = -396233.6434 BOND = 1401.1494 ANGLE = 3651.3996 DIHED = 5405.2894 1-4 NB = 1791.2081 1-4 EEL = 24383.9474 VDWAALS = 52728.2355 EELEC = -485594.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 265286.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318104.8222 EKtot = 78100.2640 EPtot = -396205.0862 BOND = 1457.2358 ANGLE = 3638.3386 DIHED = 5380.3268 1-4 NB = 1786.6299 1-4 EEL = 24338.4838 VDWAALS = 52299.1942 EELEC = -485105.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 265287.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318104.0427 EKtot = 78014.7239 EPtot = -396118.7667 BOND = 1352.1472 ANGLE = 3775.8419 DIHED = 5368.8436 1-4 NB = 1779.3084 1-4 EEL = 24357.5778 VDWAALS = 52399.1769 EELEC = -485151.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 265288.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318103.8856 EKtot = 78074.9843 EPtot = -396178.8699 BOND = 1421.6879 ANGLE = 3742.3614 DIHED = 5390.7180 1-4 NB = 1770.1790 1-4 EEL = 24316.6254 VDWAALS = 52377.4795 EELEC = -485197.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 265289.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318102.7629 EKtot = 78070.4450 EPtot = -396173.2079 BOND = 1397.0797 ANGLE = 3789.3918 DIHED = 5353.5766 1-4 NB = 1772.2925 1-4 EEL = 24356.7362 VDWAALS = 52428.3799 EELEC = -485270.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 265290.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318104.0317 EKtot = 78258.2012 EPtot = -396362.2329 BOND = 1391.5058 ANGLE = 3777.2378 DIHED = 5410.9847 1-4 NB = 1767.0109 1-4 EEL = 24369.0995 VDWAALS = 52610.6395 EELEC = -485688.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 265291.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318103.1276 EKtot = 78052.3399 EPtot = -396155.4675 BOND = 1393.8877 ANGLE = 3693.3321 DIHED = 5426.6980 1-4 NB = 1767.1106 1-4 EEL = 24417.0427 VDWAALS = 52499.5255 EELEC = -485353.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 265292.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318103.2313 EKtot = 77999.4358 EPtot = -396102.6670 BOND = 1363.3745 ANGLE = 3799.1779 DIHED = 5371.4935 1-4 NB = 1773.0571 1-4 EEL = 24385.5216 VDWAALS = 52251.5428 EELEC = -485046.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 265293.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318104.3667 EKtot = 78034.8570 EPtot = -396139.2237 BOND = 1387.4975 ANGLE = 3756.4917 DIHED = 5402.3429 1-4 NB = 1750.8318 1-4 EEL = 24359.8899 VDWAALS = 52528.7172 EELEC = -485324.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 265294.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318104.1236 EKtot = 78167.0970 EPtot = -396271.2206 BOND = 1479.1170 ANGLE = 3745.0593 DIHED = 5376.9118 1-4 NB = 1775.6119 1-4 EEL = 24290.7595 VDWAALS = 52530.9432 EELEC = -485469.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 265295.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318104.9608 EKtot = 78367.1510 EPtot = -396472.1118 BOND = 1369.5503 ANGLE = 3680.5553 DIHED = 5410.4645 1-4 NB = 1802.4171 1-4 EEL = 24377.0777 VDWAALS = 52286.1368 EELEC = -485398.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 265296.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318105.8060 EKtot = 78321.5409 EPtot = -396427.3469 BOND = 1380.9906 ANGLE = 3673.5606 DIHED = 5377.8427 1-4 NB = 1784.5527 1-4 EEL = 24332.0627 VDWAALS = 52538.3867 EELEC = -485514.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 265297.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318104.2040 EKtot = 78052.0479 EPtot = -396156.2519 BOND = 1393.1100 ANGLE = 3639.3865 DIHED = 5416.3171 1-4 NB = 1809.4571 1-4 EEL = 24375.5560 VDWAALS = 52736.9432 EELEC = -485527.0218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 265298.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318105.6263 EKtot = 78262.2316 EPtot = -396367.8579 BOND = 1376.8255 ANGLE = 3735.6793 DIHED = 5389.4043 1-4 NB = 1772.4003 1-4 EEL = 24296.5342 VDWAALS = 53119.0620 EELEC = -486057.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 265299.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318104.1738 EKtot = 78157.1045 EPtot = -396261.2783 BOND = 1418.4464 ANGLE = 3666.2891 DIHED = 5384.1755 1-4 NB = 1790.7419 1-4 EEL = 24431.7832 VDWAALS = 52249.1891 EELEC = -485201.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 265300.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318103.2168 EKtot = 78028.7633 EPtot = -396131.9802 BOND = 1372.0903 ANGLE = 3724.5889 DIHED = 5424.7751 1-4 NB = 1828.8752 1-4 EEL = 24401.3762 VDWAALS = 52229.9335 EELEC = -485113.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 265301.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318103.3209 EKtot = 78214.6911 EPtot = -396318.0120 BOND = 1415.1193 ANGLE = 3701.0828 DIHED = 5386.6733 1-4 NB = 1799.7372 1-4 EEL = 24488.2235 VDWAALS = 52632.3659 EELEC = -485741.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 265302.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318102.0124 EKtot = 77943.1035 EPtot = -396045.1160 BOND = 1363.9202 ANGLE = 3741.8342 DIHED = 5374.7858 1-4 NB = 1795.7127 1-4 EEL = 24401.3349 VDWAALS = 52376.7724 EELEC = -485099.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 265303.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318103.4339 EKtot = 78277.1886 EPtot = -396380.6225 BOND = 1442.2564 ANGLE = 3643.5954 DIHED = 5414.2235 1-4 NB = 1795.6585 1-4 EEL = 24390.9737 VDWAALS = 52578.0919 EELEC = -485645.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 265304.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318103.7797 EKtot = 78323.0963 EPtot = -396426.8760 BOND = 1389.2564 ANGLE = 3729.3264 DIHED = 5352.9521 1-4 NB = 1805.2407 1-4 EEL = 24395.4148 VDWAALS = 52260.0403 EELEC = -485359.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 265305.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318103.2187 EKtot = 78072.2179 EPtot = -396175.4366 BOND = 1424.6365 ANGLE = 3716.9532 DIHED = 5391.9065 1-4 NB = 1809.6494 1-4 EEL = 24337.8701 VDWAALS = 52845.8790 EELEC = -485702.3314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 265306.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318104.0994 EKtot = 77997.4331 EPtot = -396101.5326 BOND = 1428.5912 ANGLE = 3686.7914 DIHED = 5381.9901 1-4 NB = 1804.9910 1-4 EEL = 24431.5103 VDWAALS = 52399.3825 EELEC = -485234.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 265307.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318104.9995 EKtot = 78365.3140 EPtot = -396470.3135 BOND = 1393.6450 ANGLE = 3747.0852 DIHED = 5418.1402 1-4 NB = 1776.3518 1-4 EEL = 24317.8275 VDWAALS = 52669.3380 EELEC = -485792.7012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 265308.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318102.4095 EKtot = 78368.8873 EPtot = -396471.2968 BOND = 1435.8393 ANGLE = 3764.1826 DIHED = 5359.8189 1-4 NB = 1762.8620 1-4 EEL = 24223.8901 VDWAALS = 52875.9896 EELEC = -485893.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 265309.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318103.4181 EKtot = 77979.5537 EPtot = -396082.9718 BOND = 1408.5642 ANGLE = 3705.8019 DIHED = 5363.2844 1-4 NB = 1789.4697 1-4 EEL = 24391.5759 VDWAALS = 52352.8906 EELEC = -485094.5585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 265310.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318103.9517 EKtot = 78140.5141 EPtot = -396244.4658 BOND = 1403.0479 ANGLE = 3693.5215 DIHED = 5388.0197 1-4 NB = 1798.8295 1-4 EEL = 24377.5778 VDWAALS = 52828.0928 EELEC = -485733.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 265311.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318105.0584 EKtot = 78299.9001 EPtot = -396404.9584 BOND = 1359.5120 ANGLE = 3792.4436 DIHED = 5427.4611 1-4 NB = 1808.3483 1-4 EEL = 24352.3822 VDWAALS = 52913.9832 EELEC = -486059.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 265312.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318104.5046 EKtot = 78239.3785 EPtot = -396343.8832 BOND = 1385.9588 ANGLE = 3646.9221 DIHED = 5365.8359 1-4 NB = 1808.1698 1-4 EEL = 24406.7510 VDWAALS = 52261.0744 EELEC = -485218.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 265313.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318103.4056 EKtot = 78191.6917 EPtot = -396295.0972 BOND = 1407.4012 ANGLE = 3649.0407 DIHED = 5403.1260 1-4 NB = 1810.5509 1-4 EEL = 24407.5428 VDWAALS = 52542.5110 EELEC = -485515.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 265314.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318103.0611 EKtot = 78050.9509 EPtot = -396154.0120 BOND = 1405.6723 ANGLE = 3688.3713 DIHED = 5374.7945 1-4 NB = 1768.5772 1-4 EEL = 24352.9523 VDWAALS = 52354.8312 EELEC = -485099.2107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 265315.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318104.7172 EKtot = 78028.9952 EPtot = -396133.7124 BOND = 1343.5038 ANGLE = 3724.6993 DIHED = 5362.6243 1-4 NB = 1788.4083 1-4 EEL = 24379.5461 VDWAALS = 51856.5808 EELEC = -484589.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 265316.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318104.9512 EKtot = 78099.0713 EPtot = -396204.0225 BOND = 1429.5217 ANGLE = 3737.4562 DIHED = 5350.7260 1-4 NB = 1798.0391 1-4 EEL = 24424.0664 VDWAALS = 52608.2183 EELEC = -485552.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 265317.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318105.5309 EKtot = 78320.8822 EPtot = -396426.4131 BOND = 1441.2146 ANGLE = 3718.2047 DIHED = 5375.8549 1-4 NB = 1782.8549 1-4 EEL = 24337.2657 VDWAALS = 52359.9918 EELEC = -485441.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 265318.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318104.6913 EKtot = 78212.1199 EPtot = -396316.8112 BOND = 1351.0861 ANGLE = 3830.8538 DIHED = 5391.2944 1-4 NB = 1802.6291 1-4 EEL = 24319.4130 VDWAALS = 52535.2576 EELEC = -485547.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 265319.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318104.9619 EKtot = 78069.8584 EPtot = -396174.8203 BOND = 1387.7691 ANGLE = 3717.0427 DIHED = 5403.8817 1-4 NB = 1788.7104 1-4 EEL = 24395.0785 VDWAALS = 52431.5077 EELEC = -485298.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 265320.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318105.1085 EKtot = 78109.4576 EPtot = -396214.5662 BOND = 1440.0224 ANGLE = 3732.0568 DIHED = 5394.3772 1-4 NB = 1792.5712 1-4 EEL = 24337.9280 VDWAALS = 52141.4473 EELEC = -485052.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 265321.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318104.5495 EKtot = 78124.9587 EPtot = -396229.5082 BOND = 1430.0139 ANGLE = 3762.7115 DIHED = 5429.1132 1-4 NB = 1770.3477 1-4 EEL = 24331.8525 VDWAALS = 52592.9932 EELEC = -485546.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 265322.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318105.3578 EKtot = 78292.9661 EPtot = -396398.3239 BOND = 1409.6946 ANGLE = 3729.0522 DIHED = 5413.8922 1-4 NB = 1786.5778 1-4 EEL = 24385.6135 VDWAALS = 52162.1442 EELEC = -485285.2985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 265323.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318105.5911 EKtot = 78328.6822 EPtot = -396434.2734 BOND = 1358.4425 ANGLE = 3741.7670 DIHED = 5398.5489 1-4 NB = 1819.1959 1-4 EEL = 24441.2876 VDWAALS = 52199.2649 EELEC = -485392.7802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 265324.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318105.1246 EKtot = 78327.2908 EPtot = -396432.4154 BOND = 1415.5833 ANGLE = 3701.2276 DIHED = 5373.2386 1-4 NB = 1785.8645 1-4 EEL = 24371.9856 VDWAALS = 52692.3997 EELEC = -485772.7148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 265325.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318103.1182 EKtot = 78238.3175 EPtot = -396341.4357 BOND = 1422.3764 ANGLE = 3769.7776 DIHED = 5403.3323 1-4 NB = 1803.8092 1-4 EEL = 24406.7256 VDWAALS = 52270.1400 EELEC = -485417.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 265326.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318103.9629 EKtot = 78194.5970 EPtot = -396298.5600 BOND = 1390.1752 ANGLE = 3782.7151 DIHED = 5407.9162 1-4 NB = 1799.1346 1-4 EEL = 24399.0737 VDWAALS = 52502.1083 EELEC = -485579.6829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 265327.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318103.9881 EKtot = 78246.0756 EPtot = -396350.0637 BOND = 1385.8985 ANGLE = 3695.2180 DIHED = 5450.8955 1-4 NB = 1788.5454 1-4 EEL = 24442.3929 VDWAALS = 52656.5246 EELEC = -485769.5386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 265328.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318104.5179 EKtot = 78150.8252 EPtot = -396255.3431 BOND = 1413.5029 ANGLE = 3812.7990 DIHED = 5357.9819 1-4 NB = 1759.2120 1-4 EEL = 24372.2085 VDWAALS = 52702.4288 EELEC = -485673.4762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 265329.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318102.7047 EKtot = 78311.0408 EPtot = -396413.7455 BOND = 1369.6144 ANGLE = 3833.1472 DIHED = 5393.3538 1-4 NB = 1758.2062 1-4 EEL = 24358.7142 VDWAALS = 52131.4772 EELEC = -485258.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 265330.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318102.6585 EKtot = 77927.9549 EPtot = -396030.6134 BOND = 1377.3313 ANGLE = 3737.0463 DIHED = 5391.6158 1-4 NB = 1793.8294 1-4 EEL = 24406.1029 VDWAALS = 52293.8266 EELEC = -485030.3658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 265331.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318104.4334 EKtot = 78397.3646 EPtot = -396501.7980 BOND = 1401.3464 ANGLE = 3672.7288 DIHED = 5342.5568 1-4 NB = 1799.4763 1-4 EEL = 24403.7354 VDWAALS = 52467.5367 EELEC = -485589.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 265332.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318104.8324 EKtot = 78247.3280 EPtot = -396352.1603 BOND = 1377.7226 ANGLE = 3727.0858 DIHED = 5443.7245 1-4 NB = 1789.2484 1-4 EEL = 24359.2782 VDWAALS = 52700.1425 EELEC = -485749.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 265333.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318103.6604 EKtot = 78215.1247 EPtot = -396318.7851 BOND = 1399.8687 ANGLE = 3751.8222 DIHED = 5375.4306 1-4 NB = 1776.8443 1-4 EEL = 24380.6177 VDWAALS = 52374.9631 EELEC = -485378.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 265334.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318103.2742 EKtot = 78006.4369 EPtot = -396109.7111 BOND = 1374.2283 ANGLE = 3775.2287 DIHED = 5388.5191 1-4 NB = 1831.1552 1-4 EEL = 24467.4207 VDWAALS = 52313.3711 EELEC = -485259.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 265335.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318103.0818 EKtot = 77732.9212 EPtot = -395836.0030 BOND = 1410.4203 ANGLE = 3724.8062 DIHED = 5366.1327 1-4 NB = 1778.5031 1-4 EEL = 24387.3926 VDWAALS = 52230.9092 EELEC = -484734.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 265336.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318102.8677 EKtot = 78059.6003 EPtot = -396162.4680 BOND = 1458.7201 ANGLE = 3776.5793 DIHED = 5357.2636 1-4 NB = 1753.3909 1-4 EEL = 24363.4272 VDWAALS = 52476.5998 EELEC = -485348.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 265337.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318104.5642 EKtot = 78073.2274 EPtot = -396177.7916 BOND = 1328.1860 ANGLE = 3654.6428 DIHED = 5394.2698 1-4 NB = 1784.3149 1-4 EEL = 24419.6179 VDWAALS = 52533.2825 EELEC = -485292.1056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 265338.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318102.6541 EKtot = 78131.2788 EPtot = -396233.9329 BOND = 1407.5843 ANGLE = 3745.8793 DIHED = 5381.0683 1-4 NB = 1774.3218 1-4 EEL = 24356.9780 VDWAALS = 52886.2356 EELEC = -485786.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 265339.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318103.7775 EKtot = 78131.2357 EPtot = -396235.0132 BOND = 1387.5874 ANGLE = 3653.9931 DIHED = 5407.1456 1-4 NB = 1832.2566 1-4 EEL = 24457.8789 VDWAALS = 52588.2886 EELEC = -485562.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 265340.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318105.2020 EKtot = 78231.6776 EPtot = -396336.8796 BOND = 1339.6395 ANGLE = 3730.8068 DIHED = 5370.0868 1-4 NB = 1806.9604 1-4 EEL = 24395.0506 VDWAALS = 52182.9801 EELEC = -485162.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 265341.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318102.3684 EKtot = 77965.6082 EPtot = -396067.9767 BOND = 1419.6733 ANGLE = 3661.0019 DIHED = 5426.3454 1-4 NB = 1796.7630 1-4 EEL = 24469.1199 VDWAALS = 52274.1347 EELEC = -485115.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 265342.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318103.3475 EKtot = 78225.3736 EPtot = -396328.7211 BOND = 1397.3803 ANGLE = 3751.6930 DIHED = 5360.1205 1-4 NB = 1787.0509 1-4 EEL = 24435.9865 VDWAALS = 52547.4044 EELEC = -485608.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 265343.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318103.4690 EKtot = 77752.3826 EPtot = -395855.8516 BOND = 1410.3058 ANGLE = 3681.9315 DIHED = 5412.6857 1-4 NB = 1789.1772 1-4 EEL = 24420.1803 VDWAALS = 52659.2902 EELEC = -485229.4224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 265344.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318103.5208 EKtot = 78081.7990 EPtot = -396185.3198 BOND = 1394.4233 ANGLE = 3676.0299 DIHED = 5417.4335 1-4 NB = 1769.1663 1-4 EEL = 24308.1775 VDWAALS = 52436.2543 EELEC = -485186.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 265345.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318101.8489 EKtot = 77992.1393 EPtot = -396093.9882 BOND = 1364.2792 ANGLE = 3773.7305 DIHED = 5398.4508 1-4 NB = 1812.9534 1-4 EEL = 24370.6250 VDWAALS = 52266.4302 EELEC = -485080.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 265346.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318103.2090 EKtot = 78088.4871 EPtot = -396191.6961 BOND = 1418.0280 ANGLE = 3783.8933 DIHED = 5359.2000 1-4 NB = 1794.0713 1-4 EEL = 24412.6481 VDWAALS = 52729.1609 EELEC = -485688.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 265347.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318102.8322 EKtot = 77935.8678 EPtot = -396038.7000 BOND = 1444.1875 ANGLE = 3804.5481 DIHED = 5403.2496 1-4 NB = 1786.1247 1-4 EEL = 24297.1002 VDWAALS = 52098.6186 EELEC = -484872.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 265348.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318105.6839 EKtot = 78411.2055 EPtot = -396516.8895 BOND = 1422.0022 ANGLE = 3694.1466 DIHED = 5395.1813 1-4 NB = 1791.0165 1-4 EEL = 24333.2394 VDWAALS = 52219.0937 EELEC = -485371.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 265349.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318102.7845 EKtot = 77894.0171 EPtot = -395996.8017 BOND = 1428.3311 ANGLE = 3709.2823 DIHED = 5432.0552 1-4 NB = 1794.8234 1-4 EEL = 24386.2114 VDWAALS = 52514.3433 EELEC = -485261.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 265350.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318104.3839 EKtot = 77921.2417 EPtot = -396025.6256 BOND = 1395.3415 ANGLE = 3825.9111 DIHED = 5405.9059 1-4 NB = 1788.6757 1-4 EEL = 24353.3408 VDWAALS = 52571.9433 EELEC = -485366.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 265351.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318104.5511 EKtot = 78188.0652 EPtot = -396292.6164 BOND = 1390.1332 ANGLE = 3765.9081 DIHED = 5388.7851 1-4 NB = 1775.3219 1-4 EEL = 24366.0518 VDWAALS = 52594.5011 EELEC = -485573.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 265352.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318104.7597 EKtot = 78273.3218 EPtot = -396378.0815 BOND = 1400.1893 ANGLE = 3703.3356 DIHED = 5419.0406 1-4 NB = 1794.0917 1-4 EEL = 24385.1086 VDWAALS = 52317.2294 EELEC = -485397.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 265353.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318104.2640 EKtot = 78337.7077 EPtot = -396441.9717 BOND = 1447.8722 ANGLE = 3790.4668 DIHED = 5386.1912 1-4 NB = 1774.2069 1-4 EEL = 24281.4167 VDWAALS = 53113.4373 EELEC = -486235.5628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 265354.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318104.6985 EKtot = 78327.0194 EPtot = -396431.7178 BOND = 1391.7762 ANGLE = 3749.7527 DIHED = 5355.0995 1-4 NB = 1805.7389 1-4 EEL = 24425.7395 VDWAALS = 53162.1483 EELEC = -486321.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 265355.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318102.8882 EKtot = 78077.5774 EPtot = -396180.4656 BOND = 1366.4407 ANGLE = 3752.5581 DIHED = 5388.2913 1-4 NB = 1817.5716 1-4 EEL = 24381.9174 VDWAALS = 52285.3760 EELEC = -485172.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 265356.000 TEMP(K) = 299.83 PRESS = 0.0 Etot = -318102.8659 EKtot = 77653.5666 EPtot = -395756.4324 BOND = 1399.9893 ANGLE = 3792.2509 DIHED = 5387.5696 1-4 NB = 1778.6498 1-4 EEL = 24347.9065 VDWAALS = 52378.4132 EELEC = -484841.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 265357.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318102.9893 EKtot = 78053.6411 EPtot = -396156.6305 BOND = 1413.1836 ANGLE = 3731.7831 DIHED = 5427.6030 1-4 NB = 1782.4358 1-4 EEL = 24336.0644 VDWAALS = 52396.1107 EELEC = -485243.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 265358.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318104.1754 EKtot = 78314.3922 EPtot = -396418.5677 BOND = 1389.6525 ANGLE = 3710.1194 DIHED = 5411.4007 1-4 NB = 1763.4755 1-4 EEL = 24319.1728 VDWAALS = 52736.2971 EELEC = -485748.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 265359.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318103.9234 EKtot = 78153.0877 EPtot = -396257.0112 BOND = 1357.9797 ANGLE = 3786.2318 DIHED = 5414.6987 1-4 NB = 1753.5431 1-4 EEL = 24313.3612 VDWAALS = 53149.2905 EELEC = -486032.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 265360.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318104.5422 EKtot = 78524.2598 EPtot = -396628.8019 BOND = 1421.7879 ANGLE = 3729.8298 DIHED = 5355.3832 1-4 NB = 1754.3891 1-4 EEL = 24256.3087 VDWAALS = 52727.3741 EELEC = -485873.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 265361.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318103.2819 EKtot = 78061.6544 EPtot = -396164.9362 BOND = 1344.9410 ANGLE = 3835.7391 DIHED = 5386.4314 1-4 NB = 1810.4057 1-4 EEL = 24296.8924 VDWAALS = 52116.0752 EELEC = -484955.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 265362.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318104.8867 EKtot = 78393.7736 EPtot = -396498.6603 BOND = 1414.8080 ANGLE = 3665.2829 DIHED = 5376.2251 1-4 NB = 1799.3674 1-4 EEL = 24428.5919 VDWAALS = 52458.9527 EELEC = -485641.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 265363.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318102.8759 EKtot = 77986.9144 EPtot = -396089.7904 BOND = 1416.7768 ANGLE = 3734.2635 DIHED = 5403.6705 1-4 NB = 1815.9484 1-4 EEL = 24411.3004 VDWAALS = 52555.1604 EELEC = -485426.9103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 265364.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318102.6543 EKtot = 78076.7916 EPtot = -396179.4458 BOND = 1406.2170 ANGLE = 3703.1434 DIHED = 5362.1983 1-4 NB = 1771.8035 1-4 EEL = 24369.3693 VDWAALS = 52593.0859 EELEC = -485385.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 265365.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318103.5665 EKtot = 78400.1660 EPtot = -396503.7325 BOND = 1403.9820 ANGLE = 3658.9369 DIHED = 5364.9106 1-4 NB = 1812.5861 1-4 EEL = 24360.2786 VDWAALS = 52662.8284 EELEC = -485767.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 265366.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318103.6277 EKtot = 77841.8600 EPtot = -395945.4877 BOND = 1337.8547 ANGLE = 3765.0491 DIHED = 5360.7813 1-4 NB = 1771.4602 1-4 EEL = 24378.8699 VDWAALS = 52398.2142 EELEC = -484957.7172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 265367.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318104.5335 EKtot = 78229.9791 EPtot = -396334.5126 BOND = 1444.9812 ANGLE = 3772.7538 DIHED = 5379.6963 1-4 NB = 1807.3525 1-4 EEL = 24338.0491 VDWAALS = 51497.8794 EELEC = -484575.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 265368.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318103.3618 EKtot = 78222.5008 EPtot = -396325.8626 BOND = 1388.4286 ANGLE = 3720.6357 DIHED = 5395.0965 1-4 NB = 1812.7429 1-4 EEL = 24430.2870 VDWAALS = 51677.0824 EELEC = -484750.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 265369.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318103.5741 EKtot = 78329.1446 EPtot = -396432.7188 BOND = 1408.9441 ANGLE = 3716.4919 DIHED = 5387.0907 1-4 NB = 1817.7533 1-4 EEL = 24381.8789 VDWAALS = 52486.7460 EELEC = -485631.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 265370.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318104.1202 EKtot = 78133.6713 EPtot = -396237.7915 BOND = 1377.5505 ANGLE = 3687.5840 DIHED = 5374.5908 1-4 NB = 1792.1624 1-4 EEL = 24415.8311 VDWAALS = 52629.7985 EELEC = -485515.3087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 265371.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318105.0740 EKtot = 78107.7036 EPtot = -396212.7776 BOND = 1418.2775 ANGLE = 3768.7219 DIHED = 5405.0985 1-4 NB = 1788.5478 1-4 EEL = 24351.9316 VDWAALS = 52457.9731 EELEC = -485403.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 265372.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318104.7419 EKtot = 78228.8120 EPtot = -396333.5539 BOND = 1335.4971 ANGLE = 3705.5529 DIHED = 5363.9873 1-4 NB = 1798.6978 1-4 EEL = 24403.4213 VDWAALS = 52132.3260 EELEC = -485073.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 265373.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318104.5801 EKtot = 78204.6968 EPtot = -396309.2769 BOND = 1365.8853 ANGLE = 3774.6761 DIHED = 5395.1396 1-4 NB = 1776.7125 1-4 EEL = 24323.9241 VDWAALS = 52300.7553 EELEC = -485246.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 265374.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318104.1097 EKtot = 78234.5726 EPtot = -396338.6823 BOND = 1354.9472 ANGLE = 3835.6598 DIHED = 5350.8030 1-4 NB = 1767.9567 1-4 EEL = 24346.1321 VDWAALS = 52050.2964 EELEC = -485044.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 265375.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318104.6891 EKtot = 78052.1452 EPtot = -396156.8343 BOND = 1335.9543 ANGLE = 3799.8548 DIHED = 5407.3907 1-4 NB = 1800.5901 1-4 EEL = 24378.1644 VDWAALS = 52752.4046 EELEC = -485631.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 265376.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318104.2616 EKtot = 78407.5691 EPtot = -396511.8306 BOND = 1380.9175 ANGLE = 3751.2447 DIHED = 5388.7081 1-4 NB = 1773.7040 1-4 EEL = 24333.3750 VDWAALS = 52093.3922 EELEC = -485233.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 265377.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318103.5484 EKtot = 78384.0349 EPtot = -396487.5833 BOND = 1375.3249 ANGLE = 3753.9617 DIHED = 5354.6526 1-4 NB = 1773.2333 1-4 EEL = 24345.3772 VDWAALS = 52460.1650 EELEC = -485550.2979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 265378.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318104.3263 EKtot = 78294.2348 EPtot = -396398.5611 BOND = 1404.5052 ANGLE = 3700.0572 DIHED = 5389.7863 1-4 NB = 1804.5348 1-4 EEL = 24411.5764 VDWAALS = 52676.8606 EELEC = -485785.8816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 265379.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318102.9377 EKtot = 78103.1020 EPtot = -396206.0396 BOND = 1414.6057 ANGLE = 3756.0570 DIHED = 5349.2179 1-4 NB = 1782.0952 1-4 EEL = 24313.8652 VDWAALS = 52522.8945 EELEC = -485344.7752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 265380.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318103.4386 EKtot = 78108.8753 EPtot = -396212.3139 BOND = 1401.7428 ANGLE = 3677.1447 DIHED = 5433.8330 1-4 NB = 1755.9532 1-4 EEL = 24337.1451 VDWAALS = 52891.9552 EELEC = -485710.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 265381.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318103.4405 EKtot = 77961.6168 EPtot = -396065.0573 BOND = 1362.6683 ANGLE = 3771.0169 DIHED = 5369.4893 1-4 NB = 1784.4936 1-4 EEL = 24383.0023 VDWAALS = 52884.5446 EELEC = -485620.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 265382.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318104.1079 EKtot = 78318.2440 EPtot = -396422.3519 BOND = 1382.7538 ANGLE = 3655.3250 DIHED = 5382.0341 1-4 NB = 1779.7720 1-4 EEL = 24427.8443 VDWAALS = 52664.2986 EELEC = -485714.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 265383.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318103.7970 EKtot = 78169.3129 EPtot = -396273.1099 BOND = 1422.6355 ANGLE = 3673.2536 DIHED = 5398.4452 1-4 NB = 1754.5325 1-4 EEL = 24356.4012 VDWAALS = 52340.2095 EELEC = -485218.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 265384.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318104.9032 EKtot = 78114.2949 EPtot = -396219.1981 BOND = 1412.7414 ANGLE = 3659.8971 DIHED = 5383.6494 1-4 NB = 1744.2816 1-4 EEL = 24334.4243 VDWAALS = 52205.5118 EELEC = -484959.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 265385.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318102.4504 EKtot = 77832.6781 EPtot = -395935.1286 BOND = 1370.5398 ANGLE = 3722.9361 DIHED = 5446.3155 1-4 NB = 1767.9639 1-4 EEL = 24404.9887 VDWAALS = 52384.2071 EELEC = -485032.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 265386.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318103.8307 EKtot = 77852.4698 EPtot = -395956.3005 BOND = 1400.6594 ANGLE = 3741.5995 DIHED = 5398.1451 1-4 NB = 1789.6897 1-4 EEL = 24371.8039 VDWAALS = 52229.0168 EELEC = -484887.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 265387.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318103.1257 EKtot = 78040.2820 EPtot = -396143.4076 BOND = 1393.6682 ANGLE = 3753.1022 DIHED = 5398.7837 1-4 NB = 1774.3705 1-4 EEL = 24398.0260 VDWAALS = 52038.9995 EELEC = -484900.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 265388.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318102.9863 EKtot = 78274.0696 EPtot = -396377.0559 BOND = 1413.4235 ANGLE = 3714.4852 DIHED = 5406.7026 1-4 NB = 1771.4419 1-4 EEL = 24399.3745 VDWAALS = 52305.4639 EELEC = -485387.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 265389.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318104.3037 EKtot = 77992.0687 EPtot = -396096.3724 BOND = 1426.6824 ANGLE = 3738.6148 DIHED = 5379.8345 1-4 NB = 1784.1502 1-4 EEL = 24361.0819 VDWAALS = 52660.3875 EELEC = -485447.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 265390.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318105.0355 EKtot = 78037.4416 EPtot = -396142.4771 BOND = 1399.5566 ANGLE = 3777.8653 DIHED = 5415.4834 1-4 NB = 1761.1049 1-4 EEL = 24387.0740 VDWAALS = 52297.8651 EELEC = -485181.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 265391.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318106.4584 EKtot = 78308.4399 EPtot = -396414.8982 BOND = 1416.4454 ANGLE = 3761.1154 DIHED = 5380.3687 1-4 NB = 1764.0485 1-4 EEL = 24364.2109 VDWAALS = 52399.4057 EELEC = -485500.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 265392.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318104.8166 EKtot = 78211.0611 EPtot = -396315.8776 BOND = 1356.4616 ANGLE = 3778.2460 DIHED = 5420.1882 1-4 NB = 1765.4237 1-4 EEL = 24369.6193 VDWAALS = 52865.2990 EELEC = -485871.1154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 265393.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318104.0151 EKtot = 78348.3980 EPtot = -396452.4131 BOND = 1398.9338 ANGLE = 3718.6990 DIHED = 5370.2035 1-4 NB = 1796.9235 1-4 EEL = 24354.6160 VDWAALS = 52580.8686 EELEC = -485672.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 265394.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318104.7568 EKtot = 78016.8787 EPtot = -396121.6355 BOND = 1393.1427 ANGLE = 3655.9009 DIHED = 5388.9436 1-4 NB = 1782.8517 1-4 EEL = 24407.7727 VDWAALS = 52625.1571 EELEC = -485375.4042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 265395.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318104.6624 EKtot = 78116.4925 EPtot = -396221.1548 BOND = 1395.4064 ANGLE = 3712.9476 DIHED = 5370.9349 1-4 NB = 1803.7262 1-4 EEL = 24418.0394 VDWAALS = 52437.5740 EELEC = -485359.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 265396.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318105.3891 EKtot = 78125.1750 EPtot = -396230.5641 BOND = 1338.2176 ANGLE = 3762.8642 DIHED = 5405.2379 1-4 NB = 1798.8476 1-4 EEL = 24405.4681 VDWAALS = 52067.2994 EELEC = -485008.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 265397.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318104.2497 EKtot = 78236.3041 EPtot = -396340.5537 BOND = 1414.0933 ANGLE = 3733.3621 DIHED = 5404.2742 1-4 NB = 1786.7410 1-4 EEL = 24358.5962 VDWAALS = 51957.5170 EELEC = -484995.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 265398.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -318105.1117 EKtot = 78598.8017 EPtot = -396703.9134 BOND = 1385.1293 ANGLE = 3786.5758 DIHED = 5386.4953 1-4 NB = 1764.7236 1-4 EEL = 24348.8543 VDWAALS = 52625.8312 EELEC = -486001.5230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 265399.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318105.1769 EKtot = 78233.2353 EPtot = -396338.4122 BOND = 1436.5152 ANGLE = 3722.2256 DIHED = 5380.5192 1-4 NB = 1790.7980 1-4 EEL = 24390.4009 VDWAALS = 52563.1488 EELEC = -485622.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 265400.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318103.4978 EKtot = 77940.8896 EPtot = -396044.3874 BOND = 1464.9495 ANGLE = 3722.3692 DIHED = 5403.2751 1-4 NB = 1795.2462 1-4 EEL = 24339.0008 VDWAALS = 52111.5961 EELEC = -484880.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 265401.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318107.2886 EKtot = 78298.3378 EPtot = -396405.6264 BOND = 1411.5874 ANGLE = 3625.9575 DIHED = 5352.4718 1-4 NB = 1818.2312 1-4 EEL = 24399.5383 VDWAALS = 52283.5179 EELEC = -485296.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 265402.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318105.1811 EKtot = 78269.8175 EPtot = -396374.9985 BOND = 1357.4177 ANGLE = 3704.9563 DIHED = 5371.2184 1-4 NB = 1805.7174 1-4 EEL = 24401.5899 VDWAALS = 52501.9728 EELEC = -485517.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 265403.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318105.3308 EKtot = 78220.8767 EPtot = -396326.2075 BOND = 1353.2049 ANGLE = 3715.2473 DIHED = 5382.2628 1-4 NB = 1773.3005 1-4 EEL = 24401.2594 VDWAALS = 52235.9053 EELEC = -485187.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 265404.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318103.8479 EKtot = 77831.9986 EPtot = -395935.8465 BOND = 1431.1318 ANGLE = 3771.6764 DIHED = 5395.2444 1-4 NB = 1781.1559 1-4 EEL = 24408.0422 VDWAALS = 52315.0907 EELEC = -485038.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 265405.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318103.9821 EKtot = 78091.3148 EPtot = -396195.2969 BOND = 1403.4691 ANGLE = 3729.0144 DIHED = 5414.8128 1-4 NB = 1803.4520 1-4 EEL = 24349.4551 VDWAALS = 52559.4729 EELEC = -485454.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 265406.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318105.8035 EKtot = 78119.6603 EPtot = -396225.4638 BOND = 1392.7657 ANGLE = 3671.8415 DIHED = 5384.2369 1-4 NB = 1778.8824 1-4 EEL = 24353.3911 VDWAALS = 52361.4262 EELEC = -485168.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 265407.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318103.8762 EKtot = 77792.9486 EPtot = -395896.8248 BOND = 1348.9093 ANGLE = 3788.7528 DIHED = 5353.7337 1-4 NB = 1789.9296 1-4 EEL = 24331.6372 VDWAALS = 52539.4483 EELEC = -485049.2357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 265408.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318104.3075 EKtot = 78391.3058 EPtot = -396495.6134 BOND = 1393.4737 ANGLE = 3705.2764 DIHED = 5363.5527 1-4 NB = 1799.8236 1-4 EEL = 24414.7346 VDWAALS = 52341.8060 EELEC = -485514.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 265409.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318104.6880 EKtot = 77922.1949 EPtot = -396026.8829 BOND = 1354.3815 ANGLE = 3741.4427 DIHED = 5377.5680 1-4 NB = 1792.7174 1-4 EEL = 24334.5822 VDWAALS = 52346.7125 EELEC = -484974.2872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 265410.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318105.3680 EKtot = 78280.4353 EPtot = -396385.8034 BOND = 1334.2427 ANGLE = 3700.5489 DIHED = 5364.4059 1-4 NB = 1814.7408 1-4 EEL = 24421.0509 VDWAALS = 52400.1880 EELEC = -485420.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 265411.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318102.8676 EKtot = 78040.2056 EPtot = -396143.0732 BOND = 1425.8904 ANGLE = 3708.3899 DIHED = 5388.9928 1-4 NB = 1787.5381 1-4 EEL = 24372.8969 VDWAALS = 52198.0630 EELEC = -485024.8442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 265412.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318105.3022 EKtot = 78070.8963 EPtot = -396176.1984 BOND = 1419.1719 ANGLE = 3718.7605 DIHED = 5379.8309 1-4 NB = 1758.5851 1-4 EEL = 24339.5947 VDWAALS = 52556.8092 EELEC = -485348.9507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 265413.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318103.8623 EKtot = 78092.0286 EPtot = -396195.8909 BOND = 1405.1188 ANGLE = 3740.7550 DIHED = 5387.4650 1-4 NB = 1772.9234 1-4 EEL = 24283.2793 VDWAALS = 52313.5924 EELEC = -485099.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 265414.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318105.6820 EKtot = 78390.5021 EPtot = -396496.1841 BOND = 1418.7506 ANGLE = 3728.5793 DIHED = 5397.5333 1-4 NB = 1754.4145 1-4 EEL = 24394.9186 VDWAALS = 52997.5851 EELEC = -486187.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 265415.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318103.2679 EKtot = 78086.4039 EPtot = -396189.6718 BOND = 1351.9939 ANGLE = 3794.3437 DIHED = 5343.0593 1-4 NB = 1755.5788 1-4 EEL = 24357.6623 VDWAALS = 52390.4680 EELEC = -485182.7778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 265416.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318103.3075 EKtot = 78354.0338 EPtot = -396457.3413 BOND = 1437.3499 ANGLE = 3763.5740 DIHED = 5357.0272 1-4 NB = 1750.5253 1-4 EEL = 24290.7272 VDWAALS = 52671.7117 EELEC = -485728.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 265417.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318102.7531 EKtot = 78188.8540 EPtot = -396291.6071 BOND = 1357.0408 ANGLE = 3671.2006 DIHED = 5361.5171 1-4 NB = 1775.8127 1-4 EEL = 24421.0487 VDWAALS = 51995.2817 EELEC = -484873.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 265418.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318104.5794 EKtot = 78230.9948 EPtot = -396335.5742 BOND = 1342.3283 ANGLE = 3729.4221 DIHED = 5358.6031 1-4 NB = 1801.6019 1-4 EEL = 24466.9268 VDWAALS = 52698.8773 EELEC = -485733.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 265419.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318104.1248 EKtot = 78204.1664 EPtot = -396308.2912 BOND = 1419.8462 ANGLE = 3650.2131 DIHED = 5371.3874 1-4 NB = 1824.7946 1-4 EEL = 24390.7563 VDWAALS = 52611.4301 EELEC = -485576.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 265420.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318104.7731 EKtot = 78173.9769 EPtot = -396278.7499 BOND = 1294.0589 ANGLE = 3698.3958 DIHED = 5338.5325 1-4 NB = 1798.8810 1-4 EEL = 24441.5702 VDWAALS = 52756.6801 EELEC = -485606.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 265421.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318102.9662 EKtot = 78339.9997 EPtot = -396442.9659 BOND = 1398.7596 ANGLE = 3751.7000 DIHED = 5394.6609 1-4 NB = 1788.2072 1-4 EEL = 24409.1202 VDWAALS = 52361.8473 EELEC = -485547.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 265422.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318102.8526 EKtot = 78039.0876 EPtot = -396141.9403 BOND = 1432.3614 ANGLE = 3716.1578 DIHED = 5398.8009 1-4 NB = 1782.6978 1-4 EEL = 24319.4488 VDWAALS = 52231.6413 EELEC = -485023.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 265423.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318104.4312 EKtot = 77956.2250 EPtot = -396060.6562 BOND = 1354.9858 ANGLE = 3759.9312 DIHED = 5334.5231 1-4 NB = 1795.3026 1-4 EEL = 24327.0393 VDWAALS = 52850.9108 EELEC = -485483.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 265424.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318102.7785 EKtot = 77893.2987 EPtot = -395996.0772 BOND = 1411.9447 ANGLE = 3747.9226 DIHED = 5342.0714 1-4 NB = 1803.6156 1-4 EEL = 24364.1634 VDWAALS = 52517.8650 EELEC = -485183.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 265425.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318103.5869 EKtot = 78109.8721 EPtot = -396213.4589 BOND = 1451.7688 ANGLE = 3747.2418 DIHED = 5335.5154 1-4 NB = 1812.7991 1-4 EEL = 24350.8689 VDWAALS = 52342.1275 EELEC = -485253.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 265426.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318104.4230 EKtot = 78109.9874 EPtot = -396214.4104 BOND = 1402.5234 ANGLE = 3694.9218 DIHED = 5350.4238 1-4 NB = 1771.9436 1-4 EEL = 24356.0342 VDWAALS = 52601.0810 EELEC = -485391.3384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 265427.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318104.6778 EKtot = 78332.9438 EPtot = -396437.6216 BOND = 1398.1541 ANGLE = 3822.5966 DIHED = 5424.4180 1-4 NB = 1810.1931 1-4 EEL = 24374.8813 VDWAALS = 52497.2076 EELEC = -485765.0722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 265428.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318103.7483 EKtot = 78134.1950 EPtot = -396237.9434 BOND = 1360.8432 ANGLE = 3837.8537 DIHED = 5400.0394 1-4 NB = 1773.2943 1-4 EEL = 24375.7311 VDWAALS = 52663.9530 EELEC = -485649.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 265429.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318105.0187 EKtot = 78013.6529 EPtot = -396118.6716 BOND = 1346.5003 ANGLE = 3773.9421 DIHED = 5387.8424 1-4 NB = 1790.6570 1-4 EEL = 24322.8456 VDWAALS = 52275.4459 EELEC = -485015.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 265430.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318105.1653 EKtot = 78314.9744 EPtot = -396420.1397 BOND = 1372.3682 ANGLE = 3733.4612 DIHED = 5410.4651 1-4 NB = 1792.8437 1-4 EEL = 24347.7174 VDWAALS = 52150.6819 EELEC = -485227.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 265431.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318105.0680 EKtot = 78140.6898 EPtot = -396245.7578 BOND = 1394.3193 ANGLE = 3696.8851 DIHED = 5363.4038 1-4 NB = 1800.9224 1-4 EEL = 24429.4315 VDWAALS = 52656.8987 EELEC = -485587.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 265432.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318104.2332 EKtot = 78177.7197 EPtot = -396281.9529 BOND = 1381.2614 ANGLE = 3760.1283 DIHED = 5437.2137 1-4 NB = 1774.7963 1-4 EEL = 24374.3833 VDWAALS = 51766.9421 EELEC = -484776.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6568E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 265433.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318103.7603 EKtot = 78071.0732 EPtot = -396174.8334 BOND = 1391.9343 ANGLE = 3668.2059 DIHED = 5399.0528 1-4 NB = 1799.6936 1-4 EEL = 24362.5185 VDWAALS = 52781.2484 EELEC = -485577.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 265434.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318104.7522 EKtot = 78017.8974 EPtot = -396122.6497 BOND = 1362.6590 ANGLE = 3666.6508 DIHED = 5377.0408 1-4 NB = 1794.9876 1-4 EEL = 24390.9522 VDWAALS = 53079.2959 EELEC = -485794.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 265435.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318104.4027 EKtot = 78182.3957 EPtot = -396286.7984 BOND = 1308.6923 ANGLE = 3694.9501 DIHED = 5390.3029 1-4 NB = 1819.3726 1-4 EEL = 24368.4302 VDWAALS = 52457.2079 EELEC = -485325.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 265436.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318104.0221 EKtot = 78129.9632 EPtot = -396233.9853 BOND = 1371.1273 ANGLE = 3689.4938 DIHED = 5383.2058 1-4 NB = 1792.9243 1-4 EEL = 24397.8251 VDWAALS = 52245.1703 EELEC = -485113.7320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 265437.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318104.1729 EKtot = 77870.5351 EPtot = -395974.7080 BOND = 1406.3947 ANGLE = 3700.0644 DIHED = 5394.4133 1-4 NB = 1782.9691 1-4 EEL = 24331.5591 VDWAALS = 52483.6971 EELEC = -485073.8056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 265438.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318102.8199 EKtot = 78074.0039 EPtot = -396176.8238 BOND = 1362.1517 ANGLE = 3683.2191 DIHED = 5409.1429 1-4 NB = 1798.3463 1-4 EEL = 24359.5578 VDWAALS = 52618.7157 EELEC = -485407.9573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 265439.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318105.2910 EKtot = 78068.0925 EPtot = -396173.3835 BOND = 1386.4746 ANGLE = 3667.6198 DIHED = 5380.8618 1-4 NB = 1794.3915 1-4 EEL = 24377.7239 VDWAALS = 52239.1786 EELEC = -485019.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 265440.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318102.6845 EKtot = 78032.9636 EPtot = -396135.6481 BOND = 1389.9655 ANGLE = 3717.0886 DIHED = 5415.1295 1-4 NB = 1821.1926 1-4 EEL = 24371.4265 VDWAALS = 52185.8223 EELEC = -485036.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 265441.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318102.4657 EKtot = 78228.8906 EPtot = -396331.3564 BOND = 1393.5806 ANGLE = 3791.7243 DIHED = 5350.0687 1-4 NB = 1805.1179 1-4 EEL = 24372.6487 VDWAALS = 52807.8143 EELEC = -485852.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 265442.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318104.2464 EKtot = 78420.6119 EPtot = -396524.8583 BOND = 1348.7775 ANGLE = 3715.7770 DIHED = 5408.2418 1-4 NB = 1795.6300 1-4 EEL = 24330.2839 VDWAALS = 52049.6209 EELEC = -485173.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 265443.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318104.6685 EKtot = 78123.4938 EPtot = -396228.1622 BOND = 1379.8787 ANGLE = 3693.1987 DIHED = 5408.3776 1-4 NB = 1781.6486 1-4 EEL = 24379.2970 VDWAALS = 52065.6378 EELEC = -484936.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 265444.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318104.6877 EKtot = 77959.9744 EPtot = -396064.6621 BOND = 1370.0603 ANGLE = 3708.1466 DIHED = 5431.7495 1-4 NB = 1748.4891 1-4 EEL = 24312.5285 VDWAALS = 52484.2838 EELEC = -485119.9201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 265445.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318102.6569 EKtot = 78146.4577 EPtot = -396249.1146 BOND = 1370.3502 ANGLE = 3785.0221 DIHED = 5378.1850 1-4 NB = 1783.1972 1-4 EEL = 24322.9808 VDWAALS = 52363.6756 EELEC = -485252.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 265446.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318103.9976 EKtot = 78280.4570 EPtot = -396384.4546 BOND = 1414.4132 ANGLE = 3729.7618 DIHED = 5437.1378 1-4 NB = 1747.2423 1-4 EEL = 24299.9489 VDWAALS = 52063.2899 EELEC = -485076.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 265447.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318104.6460 EKtot = 78243.9528 EPtot = -396348.5988 BOND = 1408.9326 ANGLE = 3818.5700 DIHED = 5370.0152 1-4 NB = 1791.3776 1-4 EEL = 24338.0034 VDWAALS = 52460.9288 EELEC = -485536.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 265448.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318105.7920 EKtot = 78164.4777 EPtot = -396270.2697 BOND = 1376.4345 ANGLE = 3662.7673 DIHED = 5394.5787 1-4 NB = 1805.6257 1-4 EEL = 24343.4742 VDWAALS = 52996.7545 EELEC = -485849.9047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 265449.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318103.3813 EKtot = 78152.3328 EPtot = -396255.7142 BOND = 1445.5858 ANGLE = 3742.9972 DIHED = 5403.1036 1-4 NB = 1790.7515 1-4 EEL = 24385.5790 VDWAALS = 52256.3729 EELEC = -485280.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 265450.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318102.9175 EKtot = 77851.1966 EPtot = -395954.1140 BOND = 1371.0120 ANGLE = 3777.1824 DIHED = 5375.8644 1-4 NB = 1791.9260 1-4 EEL = 24364.3589 VDWAALS = 52376.3962 EELEC = -485010.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 265451.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318105.9456 EKtot = 77999.1128 EPtot = -396105.0584 BOND = 1341.2141 ANGLE = 3682.0431 DIHED = 5431.3762 1-4 NB = 1795.7784 1-4 EEL = 24366.9847 VDWAALS = 52696.0357 EELEC = -485418.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 265452.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318104.4512 EKtot = 78145.6888 EPtot = -396250.1400 BOND = 1379.2382 ANGLE = 3732.1740 DIHED = 5403.6289 1-4 NB = 1781.3313 1-4 EEL = 24363.2483 VDWAALS = 52065.5883 EELEC = -484975.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 265453.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318104.6082 EKtot = 78102.2805 EPtot = -396206.8888 BOND = 1406.1036 ANGLE = 3709.1707 DIHED = 5396.2624 1-4 NB = 1775.8840 1-4 EEL = 24311.5026 VDWAALS = 52782.7947 EELEC = -485588.6069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 265454.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -318103.9757 EKtot = 78606.2621 EPtot = -396710.2378 BOND = 1396.6079 ANGLE = 3702.3847 DIHED = 5341.7991 1-4 NB = 1792.1327 1-4 EEL = 24426.8802 VDWAALS = 52203.7631 EELEC = -485573.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 265455.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318103.1112 EKtot = 78318.4936 EPtot = -396421.6048 BOND = 1405.7482 ANGLE = 3720.0756 DIHED = 5368.9437 1-4 NB = 1806.8236 1-4 EEL = 24326.9174 VDWAALS = 52046.2077 EELEC = -485096.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 265456.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318104.0991 EKtot = 78438.8627 EPtot = -396542.9618 BOND = 1399.9323 ANGLE = 3736.7899 DIHED = 5366.5484 1-4 NB = 1805.8427 1-4 EEL = 24420.1970 VDWAALS = 52640.1970 EELEC = -485912.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 265457.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318103.7076 EKtot = 78065.4430 EPtot = -396169.1506 BOND = 1391.2300 ANGLE = 3726.4347 DIHED = 5363.8869 1-4 NB = 1809.9989 1-4 EEL = 24393.2957 VDWAALS = 52939.6347 EELEC = -485793.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 265458.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318104.2109 EKtot = 77973.3436 EPtot = -396077.5546 BOND = 1435.4613 ANGLE = 3700.6855 DIHED = 5365.7414 1-4 NB = 1781.9272 1-4 EEL = 24366.9479 VDWAALS = 52098.4760 EELEC = -484826.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 265459.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318105.4899 EKtot = 78325.6850 EPtot = -396431.1749 BOND = 1392.9958 ANGLE = 3695.7187 DIHED = 5405.4285 1-4 NB = 1782.4858 1-4 EEL = 24362.5404 VDWAALS = 52484.9397 EELEC = -485555.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8013E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 265460.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318104.2688 EKtot = 78194.8088 EPtot = -396299.0777 BOND = 1422.6676 ANGLE = 3716.1182 DIHED = 5378.3964 1-4 NB = 1776.3567 1-4 EEL = 24348.3047 VDWAALS = 52720.3742 EELEC = -485661.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 265461.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318103.0214 EKtot = 77839.1408 EPtot = -395942.1622 BOND = 1415.6646 ANGLE = 3741.0725 DIHED = 5362.8519 1-4 NB = 1814.1373 1-4 EEL = 24354.0672 VDWAALS = 52396.0231 EELEC = -485025.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 265462.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318103.5747 EKtot = 78205.7402 EPtot = -396309.3149 BOND = 1388.7336 ANGLE = 3786.2355 DIHED = 5372.1302 1-4 NB = 1772.4692 1-4 EEL = 24323.0887 VDWAALS = 52483.5321 EELEC = -485435.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 265463.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318103.6159 EKtot = 77822.8814 EPtot = -395926.4972 BOND = 1442.3741 ANGLE = 3736.4200 DIHED = 5368.0470 1-4 NB = 1784.5620 1-4 EEL = 24409.2583 VDWAALS = 52189.8559 EELEC = -484857.0146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 265464.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318103.2922 EKtot = 78244.9324 EPtot = -396348.2247 BOND = 1389.6339 ANGLE = 3802.8276 DIHED = 5376.1420 1-4 NB = 1783.1302 1-4 EEL = 24403.9715 VDWAALS = 52143.4401 EELEC = -485247.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4075E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 265465.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318104.0294 EKtot = 78213.7157 EPtot = -396317.7450 BOND = 1397.3051 ANGLE = 3732.9887 DIHED = 5368.3979 1-4 NB = 1796.2934 1-4 EEL = 24385.0936 VDWAALS = 52082.3074 EELEC = -485080.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6498E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 265466.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318103.3302 EKtot = 78089.1633 EPtot = -396192.4935 BOND = 1431.9863 ANGLE = 3784.0680 DIHED = 5383.5315 1-4 NB = 1773.8548 1-4 EEL = 24313.8625 VDWAALS = 52458.7784 EELEC = -485338.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 265467.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318103.6894 EKtot = 77953.3613 EPtot = -396057.0508 BOND = 1402.4677 ANGLE = 3707.3882 DIHED = 5395.4744 1-4 NB = 1801.8621 1-4 EEL = 24322.1715 VDWAALS = 52394.1168 EELEC = -485080.5314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 265468.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318103.8660 EKtot = 78083.2712 EPtot = -396187.1371 BOND = 1350.8695 ANGLE = 3679.5678 DIHED = 5393.4155 1-4 NB = 1773.7790 1-4 EEL = 24349.1011 VDWAALS = 53022.9735 EELEC = -485756.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 265469.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318106.7052 EKtot = 78525.2879 EPtot = -396631.9931 BOND = 1336.2583 ANGLE = 3705.9306 DIHED = 5402.5013 1-4 NB = 1773.1945 1-4 EEL = 24369.8114 VDWAALS = 52525.5667 EELEC = -485745.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 265470.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318105.7019 EKtot = 78204.2755 EPtot = -396309.9775 BOND = 1421.6974 ANGLE = 3643.8941 DIHED = 5362.9193 1-4 NB = 1804.6801 1-4 EEL = 24320.3064 VDWAALS = 52594.9508 EELEC = -485458.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 265471.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318104.7735 EKtot = 78338.5439 EPtot = -396443.3174 BOND = 1384.3406 ANGLE = 3738.9802 DIHED = 5377.1227 1-4 NB = 1775.6477 1-4 EEL = 24371.8131 VDWAALS = 52152.1488 EELEC = -485243.3706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 265472.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318104.1407 EKtot = 78046.2658 EPtot = -396150.4066 BOND = 1353.6783 ANGLE = 3730.8581 DIHED = 5383.9310 1-4 NB = 1791.0142 1-4 EEL = 24334.3257 VDWAALS = 52273.8178 EELEC = -485018.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 265473.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318102.9401 EKtot = 78034.2706 EPtot = -396137.2107 BOND = 1412.5330 ANGLE = 3735.3683 DIHED = 5376.6959 1-4 NB = 1747.0657 1-4 EEL = 24353.2109 VDWAALS = 52397.7968 EELEC = -485159.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 265474.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318104.7275 EKtot = 78071.7521 EPtot = -396176.4795 BOND = 1404.4582 ANGLE = 3807.3299 DIHED = 5388.6145 1-4 NB = 1783.0233 1-4 EEL = 24359.9283 VDWAALS = 52925.0218 EELEC = -485844.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 265475.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318103.2351 EKtot = 78057.4343 EPtot = -396160.6694 BOND = 1406.0012 ANGLE = 3748.2815 DIHED = 5360.7009 1-4 NB = 1783.9476 1-4 EEL = 24460.0485 VDWAALS = 52033.1569 EELEC = -484952.8060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 265476.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318103.9631 EKtot = 78179.8585 EPtot = -396283.8216 BOND = 1375.1296 ANGLE = 3760.3531 DIHED = 5379.0391 1-4 NB = 1806.3363 1-4 EEL = 24312.6247 VDWAALS = 52523.7999 EELEC = -485441.1042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 265477.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318103.8332 EKtot = 77986.1246 EPtot = -396089.9578 BOND = 1390.1679 ANGLE = 3703.6316 DIHED = 5376.7996 1-4 NB = 1782.5205 1-4 EEL = 24383.1288 VDWAALS = 52030.7977 EELEC = -484757.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 265478.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318103.3908 EKtot = 78202.4628 EPtot = -396305.8535 BOND = 1481.5446 ANGLE = 3733.1023 DIHED = 5359.1181 1-4 NB = 1752.3009 1-4 EEL = 24382.3595 VDWAALS = 51933.7194 EELEC = -484947.9984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 265479.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318103.8616 EKtot = 78300.1904 EPtot = -396404.0519 BOND = 1421.5921 ANGLE = 3646.4816 DIHED = 5390.5220 1-4 NB = 1791.3843 1-4 EEL = 24351.3767 VDWAALS = 52192.7220 EELEC = -485198.1305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 265480.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318102.8758 EKtot = 77965.2370 EPtot = -396068.1128 BOND = 1413.3231 ANGLE = 3694.6637 DIHED = 5369.4362 1-4 NB = 1796.9576 1-4 EEL = 24364.7397 VDWAALS = 52683.4630 EELEC = -485390.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 265481.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318104.5472 EKtot = 78374.4469 EPtot = -396478.9941 BOND = 1381.9314 ANGLE = 3687.9620 DIHED = 5370.1998 1-4 NB = 1801.2820 1-4 EEL = 24412.7774 VDWAALS = 52577.7932 EELEC = -485710.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 265482.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318103.5270 EKtot = 77973.3473 EPtot = -396076.8743 BOND = 1343.9081 ANGLE = 3691.7879 DIHED = 5360.1122 1-4 NB = 1749.8053 1-4 EEL = 24384.3951 VDWAALS = 52169.7147 EELEC = -484776.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 265483.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318104.2124 EKtot = 77907.7807 EPtot = -396011.9931 BOND = 1369.4226 ANGLE = 3674.0847 DIHED = 5402.1540 1-4 NB = 1781.3274 1-4 EEL = 24449.7303 VDWAALS = 52395.8631 EELEC = -485084.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 265484.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318103.3746 EKtot = 78094.9799 EPtot = -396198.3545 BOND = 1423.8328 ANGLE = 3713.8808 DIHED = 5434.0643 1-4 NB = 1762.6182 1-4 EEL = 24364.3125 VDWAALS = 52034.0109 EELEC = -484931.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 265485.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318105.1601 EKtot = 78095.2479 EPtot = -396200.4081 BOND = 1330.5624 ANGLE = 3711.7478 DIHED = 5387.7988 1-4 NB = 1824.8860 1-4 EEL = 24424.9565 VDWAALS = 52471.4041 EELEC = -485351.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 265486.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318103.4545 EKtot = 78027.5691 EPtot = -396131.0237 BOND = 1334.5887 ANGLE = 3728.6319 DIHED = 5435.3582 1-4 NB = 1786.1501 1-4 EEL = 24426.1615 VDWAALS = 52596.1590 EELEC = -485438.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 265487.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318104.8943 EKtot = 78333.9521 EPtot = -396438.8463 BOND = 1409.1196 ANGLE = 3729.2641 DIHED = 5395.0303 1-4 NB = 1796.0114 1-4 EEL = 24332.9389 VDWAALS = 52473.8492 EELEC = -485575.0598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 265488.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318103.5058 EKtot = 78070.9341 EPtot = -396174.4400 BOND = 1395.5107 ANGLE = 3715.4114 DIHED = 5353.0025 1-4 NB = 1799.5449 1-4 EEL = 24405.6744 VDWAALS = 52415.3819 EELEC = -485258.9657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 265489.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318102.6001 EKtot = 77735.6589 EPtot = -395838.2590 BOND = 1363.2586 ANGLE = 3765.4549 DIHED = 5405.4950 1-4 NB = 1789.2668 1-4 EEL = 24382.0550 VDWAALS = 52990.0318 EELEC = -485533.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9558E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 265490.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318105.6053 EKtot = 78123.6873 EPtot = -396229.2926 BOND = 1427.2649 ANGLE = 3652.2084 DIHED = 5399.1117 1-4 NB = 1805.1637 1-4 EEL = 24404.3987 VDWAALS = 52182.5267 EELEC = -485099.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 265491.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318102.8876 EKtot = 77843.9138 EPtot = -395946.8015 BOND = 1383.3323 ANGLE = 3752.2131 DIHED = 5377.4310 1-4 NB = 1771.6139 1-4 EEL = 24415.1290 VDWAALS = 52204.3274 EELEC = -484850.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 265492.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318104.7623 EKtot = 78206.2170 EPtot = -396310.9793 BOND = 1329.2134 ANGLE = 3692.8216 DIHED = 5396.2323 1-4 NB = 1802.0947 1-4 EEL = 24379.8099 VDWAALS = 51790.3983 EELEC = -484701.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 265493.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318104.5182 EKtot = 78398.7836 EPtot = -396503.3018 BOND = 1399.1095 ANGLE = 3684.9140 DIHED = 5368.5625 1-4 NB = 1776.9123 1-4 EEL = 24390.5133 VDWAALS = 52909.6696 EELEC = -486032.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 265494.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318103.4764 EKtot = 78229.3782 EPtot = -396332.8545 BOND = 1390.5819 ANGLE = 3705.8470 DIHED = 5372.7590 1-4 NB = 1792.0284 1-4 EEL = 24452.6149 VDWAALS = 52891.2391 EELEC = -485937.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 265495.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318104.1883 EKtot = 78189.7618 EPtot = -396293.9502 BOND = 1367.0052 ANGLE = 3701.6125 DIHED = 5476.9114 1-4 NB = 1794.5973 1-4 EEL = 24410.8060 VDWAALS = 52387.5175 EELEC = -485432.4000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 265496.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318104.7113 EKtot = 78378.6941 EPtot = -396483.4054 BOND = 1355.1849 ANGLE = 3655.2397 DIHED = 5404.6451 1-4 NB = 1810.0362 1-4 EEL = 24413.2832 VDWAALS = 52621.6887 EELEC = -485743.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 265497.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318102.1254 EKtot = 78288.7161 EPtot = -396390.8415 BOND = 1413.2411 ANGLE = 3758.0911 DIHED = 5399.4852 1-4 NB = 1789.8720 1-4 EEL = 24406.8087 VDWAALS = 52982.4093 EELEC = -486140.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 265498.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318103.9223 EKtot = 77900.5137 EPtot = -396004.4360 BOND = 1427.8043 ANGLE = 3776.2243 DIHED = 5354.8834 1-4 NB = 1808.2509 1-4 EEL = 24408.5755 VDWAALS = 52468.6084 EELEC = -485248.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 265499.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318103.3306 EKtot = 78134.7236 EPtot = -396238.0541 BOND = 1408.5593 ANGLE = 3692.4496 DIHED = 5408.7250 1-4 NB = 1818.6464 1-4 EEL = 24483.5314 VDWAALS = 52973.0840 EELEC = -486023.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3013E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 265500.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318104.0689 EKtot = 78300.1143 EPtot = -396404.1832 BOND = 1422.7453 ANGLE = 3701.8940 DIHED = 5339.3340 1-4 NB = 1798.4323 1-4 EEL = 24415.0291 VDWAALS = 52592.9578 EELEC = -485674.5756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 265501.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318103.4674 EKtot = 78005.1608 EPtot = -396108.6282 BOND = 1388.1521 ANGLE = 3735.7265 DIHED = 5388.9202 1-4 NB = 1795.7557 1-4 EEL = 24416.0837 VDWAALS = 51966.3296 EELEC = -484799.5960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 265502.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318104.9239 EKtot = 78356.8873 EPtot = -396461.8112 BOND = 1388.0804 ANGLE = 3707.7185 DIHED = 5413.0172 1-4 NB = 1795.4845 1-4 EEL = 24376.5277 VDWAALS = 52215.5437 EELEC = -485358.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 265503.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318103.7523 EKtot = 78219.2992 EPtot = -396323.0516 BOND = 1369.4039 ANGLE = 3756.1954 DIHED = 5381.3581 1-4 NB = 1826.1566 1-4 EEL = 24419.4162 VDWAALS = 52517.6398 EELEC = -485593.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 265504.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318103.8012 EKtot = 77998.3980 EPtot = -396102.1992 BOND = 1426.2743 ANGLE = 3709.9242 DIHED = 5368.2817 1-4 NB = 1798.5035 1-4 EEL = 24420.6885 VDWAALS = 52001.3246 EELEC = -484827.1960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 265505.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318104.7927 EKtot = 78228.3261 EPtot = -396333.1188 BOND = 1422.2191 ANGLE = 3677.6411 DIHED = 5381.5493 1-4 NB = 1786.2983 1-4 EEL = 24376.1982 VDWAALS = 52178.2590 EELEC = -485155.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 265506.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318103.9200 EKtot = 78345.6842 EPtot = -396449.6042 BOND = 1370.9533 ANGLE = 3755.6926 DIHED = 5376.6338 1-4 NB = 1794.7495 1-4 EEL = 24478.5040 VDWAALS = 52714.9629 EELEC = -485941.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 265507.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318103.3181 EKtot = 78136.5498 EPtot = -396239.8679 BOND = 1414.1971 ANGLE = 3744.8983 DIHED = 5398.1467 1-4 NB = 1759.3412 1-4 EEL = 24429.0499 VDWAALS = 52407.6512 EELEC = -485393.1523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 265508.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318105.1981 EKtot = 78234.2961 EPtot = -396339.4942 BOND = 1366.0090 ANGLE = 3729.1902 DIHED = 5411.3090 1-4 NB = 1813.1338 1-4 EEL = 24351.5280 VDWAALS = 52238.9955 EELEC = -485249.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 265509.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318103.9764 EKtot = 78142.6450 EPtot = -396246.6213 BOND = 1378.5915 ANGLE = 3752.3275 DIHED = 5362.2563 1-4 NB = 1794.4192 1-4 EEL = 24504.9250 VDWAALS = 52399.4545 EELEC = -485438.5953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 265510.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318105.3708 EKtot = 78426.5541 EPtot = -396531.9249 BOND = 1398.7411 ANGLE = 3751.4655 DIHED = 5395.8308 1-4 NB = 1770.8552 1-4 EEL = 24457.7104 VDWAALS = 52445.2800 EELEC = -485751.8079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 265511.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318103.9939 EKtot = 77956.9658 EPtot = -396060.9597 BOND = 1415.3441 ANGLE = 3689.1589 DIHED = 5382.5017 1-4 NB = 1802.3410 1-4 EEL = 24465.2983 VDWAALS = 52494.9468 EELEC = -485310.5505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 265512.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318105.5642 EKtot = 78203.6155 EPtot = -396309.1797 BOND = 1427.8672 ANGLE = 3778.8408 DIHED = 5388.4577 1-4 NB = 1751.2915 1-4 EEL = 24416.6167 VDWAALS = 52898.8192 EELEC = -485971.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 265513.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318105.0321 EKtot = 78154.7019 EPtot = -396259.7340 BOND = 1424.4038 ANGLE = 3711.9739 DIHED = 5403.1631 1-4 NB = 1780.9744 1-4 EEL = 24457.6778 VDWAALS = 51876.6329 EELEC = -484914.5597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 265514.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318104.8152 EKtot = 78148.4477 EPtot = -396253.2629 BOND = 1375.5552 ANGLE = 3698.4664 DIHED = 5355.1619 1-4 NB = 1809.6071 1-4 EEL = 24425.4626 VDWAALS = 52693.2245 EELEC = -485610.7406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 265515.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318102.1171 EKtot = 78158.5872 EPtot = -396260.7043 BOND = 1457.7603 ANGLE = 3766.5133 DIHED = 5362.6773 1-4 NB = 1777.1818 1-4 EEL = 24367.9503 VDWAALS = 52291.3836 EELEC = -485284.1709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 265516.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318104.6471 EKtot = 78207.9600 EPtot = -396312.6071 BOND = 1380.6863 ANGLE = 3798.8216 DIHED = 5395.6831 1-4 NB = 1791.0316 1-4 EEL = 24370.5182 VDWAALS = 52565.2673 EELEC = -485614.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 265517.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318104.7734 EKtot = 78568.9123 EPtot = -396673.6857 BOND = 1422.1233 ANGLE = 3638.5552 DIHED = 5408.6978 1-4 NB = 1811.1406 1-4 EEL = 24490.8239 VDWAALS = 52345.5757 EELEC = -485790.6021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 265518.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318103.9620 EKtot = 78019.5486 EPtot = -396123.5106 BOND = 1420.9410 ANGLE = 3704.2917 DIHED = 5333.7445 1-4 NB = 1822.2915 1-4 EEL = 24472.0150 VDWAALS = 52025.1447 EELEC = -484901.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 265519.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318103.5381 EKtot = 78227.0429 EPtot = -396330.5811 BOND = 1381.4998 ANGLE = 3686.3524 DIHED = 5436.2744 1-4 NB = 1816.9844 1-4 EEL = 24371.0141 VDWAALS = 52558.1521 EELEC = -485580.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 265520.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318104.4115 EKtot = 78442.8480 EPtot = -396547.2595 BOND = 1360.8586 ANGLE = 3669.0258 DIHED = 5416.1019 1-4 NB = 1783.0515 1-4 EEL = 24453.9307 VDWAALS = 52474.5321 EELEC = -485704.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 265521.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318104.3401 EKtot = 78173.0949 EPtot = -396277.4350 BOND = 1377.1129 ANGLE = 3750.1155 DIHED = 5395.2741 1-4 NB = 1776.6223 1-4 EEL = 24444.8488 VDWAALS = 52412.1435 EELEC = -485433.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 265522.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318104.1684 EKtot = 78015.2862 EPtot = -396119.4546 BOND = 1366.5914 ANGLE = 3667.0137 DIHED = 5391.2766 1-4 NB = 1801.5502 1-4 EEL = 24437.7575 VDWAALS = 52350.9032 EELEC = -485134.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 265523.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318103.9757 EKtot = 78200.8924 EPtot = -396304.8681 BOND = 1405.4353 ANGLE = 3718.2171 DIHED = 5386.8862 1-4 NB = 1787.5196 1-4 EEL = 24434.1103 VDWAALS = 52256.2936 EELEC = -485293.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 265524.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318102.3846 EKtot = 77947.8266 EPtot = -396050.2111 BOND = 1397.6196 ANGLE = 3701.1291 DIHED = 5403.4130 1-4 NB = 1786.8061 1-4 EEL = 24467.9743 VDWAALS = 52270.4645 EELEC = -485077.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 265525.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318103.5710 EKtot = 77778.3003 EPtot = -395881.8713 BOND = 1372.6162 ANGLE = 3740.8739 DIHED = 5426.0438 1-4 NB = 1782.2128 1-4 EEL = 24457.4400 VDWAALS = 52477.3874 EELEC = -485138.4454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 265526.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318104.4332 EKtot = 78334.6824 EPtot = -396439.1156 BOND = 1387.3995 ANGLE = 3777.6816 DIHED = 5373.1628 1-4 NB = 1771.9410 1-4 EEL = 24392.8182 VDWAALS = 52396.3660 EELEC = -485538.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 265527.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318102.6075 EKtot = 78101.9843 EPtot = -396204.5918 BOND = 1418.4973 ANGLE = 3630.6347 DIHED = 5368.9459 1-4 NB = 1774.2287 1-4 EEL = 24380.0815 VDWAALS = 52542.1297 EELEC = -485319.1096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 265528.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318103.3598 EKtot = 78196.3339 EPtot = -396299.6937 BOND = 1430.4096 ANGLE = 3733.5832 DIHED = 5382.0526 1-4 NB = 1789.0313 1-4 EEL = 24433.7971 VDWAALS = 52311.7548 EELEC = -485380.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 265529.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318102.6870 EKtot = 77889.6031 EPtot = -395992.2900 BOND = 1369.5207 ANGLE = 3790.1560 DIHED = 5400.9388 1-4 NB = 1796.0019 1-4 EEL = 24380.6182 VDWAALS = 52675.5764 EELEC = -485405.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 265530.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318102.1521 EKtot = 78108.5506 EPtot = -396210.7027 BOND = 1392.2080 ANGLE = 3761.6112 DIHED = 5384.3660 1-4 NB = 1809.2453 1-4 EEL = 24359.7620 VDWAALS = 52608.7791 EELEC = -485526.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 265531.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318103.6966 EKtot = 78145.9802 EPtot = -396249.6768 BOND = 1329.2397 ANGLE = 3747.4803 DIHED = 5389.6065 1-4 NB = 1808.4801 1-4 EEL = 24476.3129 VDWAALS = 51977.7495 EELEC = -484978.5458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 265532.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318103.5983 EKtot = 78229.8760 EPtot = -396333.4744 BOND = 1393.8719 ANGLE = 3747.0106 DIHED = 5346.7275 1-4 NB = 1754.2463 1-4 EEL = 24362.0391 VDWAALS = 52510.8926 EELEC = -485448.2624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 265533.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318103.5554 EKtot = 78236.6147 EPtot = -396340.1701 BOND = 1395.1135 ANGLE = 3743.2392 DIHED = 5361.9984 1-4 NB = 1777.1850 1-4 EEL = 24466.7681 VDWAALS = 52244.0885 EELEC = -485328.5628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 265534.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318103.8858 EKtot = 78488.4555 EPtot = -396592.3413 BOND = 1435.3178 ANGLE = 3701.1700 DIHED = 5371.1034 1-4 NB = 1775.3971 1-4 EEL = 24385.4803 VDWAALS = 52434.3067 EELEC = -485695.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 265535.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318103.7606 EKtot = 78348.4261 EPtot = -396452.1867 BOND = 1421.7827 ANGLE = 3767.9104 DIHED = 5345.4726 1-4 NB = 1784.7472 1-4 EEL = 24411.5513 VDWAALS = 52296.9411 EELEC = -485480.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 265536.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318103.7207 EKtot = 77832.4130 EPtot = -395936.1337 BOND = 1402.2116 ANGLE = 3672.5003 DIHED = 5413.8352 1-4 NB = 1783.3589 1-4 EEL = 24454.9973 VDWAALS = 52168.1524 EELEC = -484831.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 265537.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318104.0071 EKtot = 78520.6804 EPtot = -396624.6876 BOND = 1381.6411 ANGLE = 3670.5500 DIHED = 5345.8074 1-4 NB = 1805.9730 1-4 EEL = 24459.1108 VDWAALS = 52786.1745 EELEC = -486073.9444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 265538.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318101.7324 EKtot = 77852.8303 EPtot = -395954.5627 BOND = 1429.8380 ANGLE = 3728.1966 DIHED = 5363.3636 1-4 NB = 1799.8458 1-4 EEL = 24425.7167 VDWAALS = 52417.9280 EELEC = -485119.4512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 265539.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318101.6069 EKtot = 77917.4392 EPtot = -396019.0461 BOND = 1393.2369 ANGLE = 3740.9769 DIHED = 5346.8086 1-4 NB = 1800.1190 1-4 EEL = 24417.0108 VDWAALS = 52175.6510 EELEC = -484892.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 265540.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318103.8555 EKtot = 78034.0090 EPtot = -396137.8645 BOND = 1368.4175 ANGLE = 3798.9390 DIHED = 5406.8504 1-4 NB = 1778.7043 1-4 EEL = 24411.8050 VDWAALS = 52151.7187 EELEC = -485054.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 265541.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318101.8934 EKtot = 78271.9171 EPtot = -396373.8105 BOND = 1352.9740 ANGLE = 3688.8571 DIHED = 5407.0801 1-4 NB = 1797.3033 1-4 EEL = 24404.7082 VDWAALS = 52932.3841 EELEC = -485957.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 265542.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318104.3531 EKtot = 78446.9831 EPtot = -396551.3361 BOND = 1348.0575 ANGLE = 3750.1532 DIHED = 5402.1154 1-4 NB = 1792.8426 1-4 EEL = 24478.2646 VDWAALS = 52468.5773 EELEC = -485791.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 265543.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318103.8457 EKtot = 78137.1735 EPtot = -396241.0193 BOND = 1420.3268 ANGLE = 3676.0053 DIHED = 5423.7867 1-4 NB = 1792.7393 1-4 EEL = 24433.4230 VDWAALS = 52273.1826 EELEC = -485260.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 265544.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318103.2317 EKtot = 78070.1866 EPtot = -396173.4183 BOND = 1340.9161 ANGLE = 3787.9609 DIHED = 5357.1099 1-4 NB = 1788.3376 1-4 EEL = 24441.2970 VDWAALS = 52332.7613 EELEC = -485221.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 265545.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318103.2928 EKtot = 78415.4472 EPtot = -396518.7401 BOND = 1428.9306 ANGLE = 3760.1133 DIHED = 5358.7363 1-4 NB = 1788.6958 1-4 EEL = 24373.1225 VDWAALS = 52304.4811 EELEC = -485532.8195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 265546.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318103.7723 EKtot = 77901.8180 EPtot = -396005.5903 BOND = 1401.7894 ANGLE = 3704.4966 DIHED = 5348.1416 1-4 NB = 1795.2022 1-4 EEL = 24390.5838 VDWAALS = 51896.5517 EELEC = -484542.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 265547.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318103.2521 EKtot = 78197.1450 EPtot = -396300.3971 BOND = 1345.8723 ANGLE = 3685.9784 DIHED = 5334.4329 1-4 NB = 1786.0123 1-4 EEL = 24429.0831 VDWAALS = 52777.5982 EELEC = -485659.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 265548.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318102.7049 EKtot = 78237.3702 EPtot = -396340.0751 BOND = 1395.8915 ANGLE = 3771.6235 DIHED = 5391.9127 1-4 NB = 1793.0557 1-4 EEL = 24398.2179 VDWAALS = 52409.3543 EELEC = -485500.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 265549.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318105.0655 EKtot = 78080.4807 EPtot = -396185.5463 BOND = 1371.8185 ANGLE = 3638.0045 DIHED = 5352.9378 1-4 NB = 1796.8917 1-4 EEL = 24414.4315 VDWAALS = 52544.0565 EELEC = -485303.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 265550.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318103.4898 EKtot = 78102.9016 EPtot = -396206.3913 BOND = 1373.2755 ANGLE = 3736.8897 DIHED = 5427.2749 1-4 NB = 1772.1054 1-4 EEL = 24392.9258 VDWAALS = 53071.2301 EELEC = -485980.0927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 265551.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318104.1747 EKtot = 78010.0254 EPtot = -396114.2001 BOND = 1368.3683 ANGLE = 3666.4071 DIHED = 5351.7203 1-4 NB = 1771.4904 1-4 EEL = 24402.2530 VDWAALS = 52730.8247 EELEC = -485405.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 265552.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318103.6999 EKtot = 78165.4703 EPtot = -396269.1702 BOND = 1397.8632 ANGLE = 3749.9416 DIHED = 5396.5140 1-4 NB = 1803.9266 1-4 EEL = 24453.2912 VDWAALS = 52758.8874 EELEC = -485829.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 265553.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318103.9540 EKtot = 78048.3841 EPtot = -396152.3380 BOND = 1431.7993 ANGLE = 3746.0251 DIHED = 5392.5961 1-4 NB = 1771.9008 1-4 EEL = 24348.9211 VDWAALS = 51912.6557 EELEC = -484756.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 265554.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318103.5357 EKtot = 78569.6125 EPtot = -396673.1482 BOND = 1394.3514 ANGLE = 3737.5667 DIHED = 5362.9748 1-4 NB = 1779.8285 1-4 EEL = 24378.3313 VDWAALS = 52289.8117 EELEC = -485616.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 265555.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318102.9177 EKtot = 77964.5958 EPtot = -396067.5135 BOND = 1429.4787 ANGLE = 3762.9575 DIHED = 5329.3935 1-4 NB = 1745.8485 1-4 EEL = 24427.4431 VDWAALS = 52227.2728 EELEC = -484989.9078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 265556.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318102.8345 EKtot = 77811.7263 EPtot = -395914.5608 BOND = 1368.9982 ANGLE = 3744.3644 DIHED = 5306.1482 1-4 NB = 1821.1512 1-4 EEL = 24494.3378 VDWAALS = 52369.8963 EELEC = -485019.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 265557.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318104.9739 EKtot = 78375.5226 EPtot = -396480.4965 BOND = 1377.8207 ANGLE = 3683.6974 DIHED = 5356.8860 1-4 NB = 1777.7777 1-4 EEL = 24420.9690 VDWAALS = 52531.6095 EELEC = -485629.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 265558.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318103.8133 EKtot = 77984.1950 EPtot = -396088.0083 BOND = 1329.4839 ANGLE = 3669.7134 DIHED = 5353.6567 1-4 NB = 1806.1630 1-4 EEL = 24514.8671 VDWAALS = 52336.4421 EELEC = -485098.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 265559.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318104.6300 EKtot = 78112.9122 EPtot = -396217.5422 BOND = 1428.7690 ANGLE = 3643.7328 DIHED = 5315.0213 1-4 NB = 1786.0656 1-4 EEL = 24440.4333 VDWAALS = 52218.6249 EELEC = -485050.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 265560.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318102.6601 EKtot = 78169.2679 EPtot = -396271.9280 BOND = 1428.8864 ANGLE = 3666.6825 DIHED = 5385.3333 1-4 NB = 1784.9978 1-4 EEL = 24335.5673 VDWAALS = 52738.2514 EELEC = -485611.6467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 265561.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318103.8695 EKtot = 78246.3014 EPtot = -396350.1709 BOND = 1328.2151 ANGLE = 3753.0126 DIHED = 5348.7393 1-4 NB = 1807.9411 1-4 EEL = 24409.4446 VDWAALS = 52748.6241 EELEC = -485746.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 265562.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318104.1228 EKtot = 77991.4919 EPtot = -396095.6147 BOND = 1332.8354 ANGLE = 3700.2385 DIHED = 5356.2781 1-4 NB = 1817.7010 1-4 EEL = 24443.6549 VDWAALS = 52233.0704 EELEC = -484979.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 265563.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318105.3530 EKtot = 78272.3965 EPtot = -396377.7494 BOND = 1376.8070 ANGLE = 3673.5775 DIHED = 5425.1175 1-4 NB = 1816.7209 1-4 EEL = 24386.4277 VDWAALS = 52813.5165 EELEC = -485869.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 265564.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318102.9772 EKtot = 78220.3500 EPtot = -396323.3271 BOND = 1408.3731 ANGLE = 3678.1123 DIHED = 5358.2178 1-4 NB = 1805.6183 1-4 EEL = 24441.2476 VDWAALS = 52226.6713 EELEC = -485241.5675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 265565.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318103.8573 EKtot = 78084.2131 EPtot = -396188.0705 BOND = 1414.4387 ANGLE = 3683.0684 DIHED = 5339.5174 1-4 NB = 1797.0335 1-4 EEL = 24391.2250 VDWAALS = 52504.0400 EELEC = -485317.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 265566.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318102.9771 EKtot = 78121.3250 EPtot = -396224.3021 BOND = 1393.3673 ANGLE = 3728.6952 DIHED = 5366.8579 1-4 NB = 1798.8447 1-4 EEL = 24356.9335 VDWAALS = 52708.3981 EELEC = -485577.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 265567.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318105.2529 EKtot = 78160.9344 EPtot = -396266.1873 BOND = 1369.2662 ANGLE = 3648.3307 DIHED = 5385.1028 1-4 NB = 1793.4706 1-4 EEL = 24441.9458 VDWAALS = 52224.6625 EELEC = -485128.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 265568.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318102.7784 EKtot = 78001.5830 EPtot = -396104.3615 BOND = 1457.2616 ANGLE = 3718.6172 DIHED = 5358.0796 1-4 NB = 1792.0202 1-4 EEL = 24454.6817 VDWAALS = 52388.5710 EELEC = -485273.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 265569.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318105.8110 EKtot = 78480.3136 EPtot = -396586.1246 BOND = 1416.3878 ANGLE = 3650.3454 DIHED = 5314.2714 1-4 NB = 1792.9995 1-4 EEL = 24422.1264 VDWAALS = 52389.4212 EELEC = -485571.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 265570.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318103.3023 EKtot = 78275.4807 EPtot = -396378.7830 BOND = 1416.0554 ANGLE = 3738.2134 DIHED = 5374.3138 1-4 NB = 1764.6751 1-4 EEL = 24373.2000 VDWAALS = 52335.1802 EELEC = -485380.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 265571.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318103.2798 EKtot = 78076.3718 EPtot = -396179.6516 BOND = 1356.8905 ANGLE = 3699.2452 DIHED = 5356.2968 1-4 NB = 1808.9364 1-4 EEL = 24378.3962 VDWAALS = 52256.8036 EELEC = -485036.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 265572.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318103.9273 EKtot = 78175.7270 EPtot = -396279.6543 BOND = 1416.9395 ANGLE = 3587.8299 DIHED = 5365.5975 1-4 NB = 1837.8042 1-4 EEL = 24439.3497 VDWAALS = 52463.2866 EELEC = -485390.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 265573.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318102.0655 EKtot = 78267.0859 EPtot = -396369.1513 BOND = 1439.5059 ANGLE = 3682.8057 DIHED = 5354.1499 1-4 NB = 1786.3697 1-4 EEL = 24426.4247 VDWAALS = 52826.8059 EELEC = -485885.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 265574.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318103.0257 EKtot = 78224.6971 EPtot = -396327.7228 BOND = 1374.6837 ANGLE = 3714.8045 DIHED = 5394.0832 1-4 NB = 1769.6376 1-4 EEL = 24427.2735 VDWAALS = 52614.2954 EELEC = -485622.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 265575.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318103.9859 EKtot = 77998.6981 EPtot = -396102.6840 BOND = 1412.2036 ANGLE = 3649.7957 DIHED = 5410.6437 1-4 NB = 1777.5180 1-4 EEL = 24409.8243 VDWAALS = 52228.4764 EELEC = -484991.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 265576.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318102.8936 EKtot = 77829.7766 EPtot = -395932.6702 BOND = 1365.4358 ANGLE = 3763.2829 DIHED = 5364.6860 1-4 NB = 1776.5213 1-4 EEL = 24351.7230 VDWAALS = 52246.2838 EELEC = -484800.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 265577.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318105.1131 EKtot = 78125.6239 EPtot = -396230.7370 BOND = 1387.4422 ANGLE = 3698.1484 DIHED = 5379.2693 1-4 NB = 1811.8444 1-4 EEL = 24437.7518 VDWAALS = 51986.0363 EELEC = -484931.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 265578.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318104.5670 EKtot = 78028.7140 EPtot = -396133.2810 BOND = 1424.8773 ANGLE = 3685.9877 DIHED = 5359.8739 1-4 NB = 1790.1719 1-4 EEL = 24382.3392 VDWAALS = 52579.8954 EELEC = -485356.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 265579.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318103.4220 EKtot = 78128.9754 EPtot = -396232.3974 BOND = 1383.6726 ANGLE = 3723.4910 DIHED = 5364.8025 1-4 NB = 1758.4540 1-4 EEL = 24357.7024 VDWAALS = 52266.1043 EELEC = -485086.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 265580.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318103.7970 EKtot = 78278.1076 EPtot = -396381.9047 BOND = 1412.8397 ANGLE = 3633.5252 DIHED = 5383.1297 1-4 NB = 1806.4104 1-4 EEL = 24449.6339 VDWAALS = 52521.1641 EELEC = -485588.6076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 265581.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318102.8526 EKtot = 77914.3736 EPtot = -396017.2262 BOND = 1413.6298 ANGLE = 3748.6255 DIHED = 5332.2002 1-4 NB = 1756.6603 1-4 EEL = 24420.5596 VDWAALS = 52725.2137 EELEC = -485414.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 265582.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318103.6965 EKtot = 78172.0118 EPtot = -396275.7084 BOND = 1398.9292 ANGLE = 3721.5334 DIHED = 5315.9217 1-4 NB = 1809.0514 1-4 EEL = 24374.8410 VDWAALS = 52624.7144 EELEC = -485520.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 265583.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318103.8030 EKtot = 78060.1158 EPtot = -396163.9188 BOND = 1432.6430 ANGLE = 3718.8372 DIHED = 5376.9821 1-4 NB = 1808.8928 1-4 EEL = 24371.3475 VDWAALS = 52393.6420 EELEC = -485266.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 265584.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318102.0011 EKtot = 77753.5502 EPtot = -395855.5513 BOND = 1414.5344 ANGLE = 3760.5274 DIHED = 5356.7500 1-4 NB = 1799.1329 1-4 EEL = 24457.3981 VDWAALS = 52225.6360 EELEC = -484869.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 265585.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318103.5858 EKtot = 77881.5067 EPtot = -395985.0925 BOND = 1416.0932 ANGLE = 3735.6101 DIHED = 5393.4331 1-4 NB = 1778.7350 1-4 EEL = 24407.3610 VDWAALS = 52474.9279 EELEC = -485191.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 265586.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318103.9502 EKtot = 78245.6792 EPtot = -396349.6293 BOND = 1412.3526 ANGLE = 3843.4828 DIHED = 5349.7482 1-4 NB = 1796.5130 1-4 EEL = 24431.7878 VDWAALS = 52412.3008 EELEC = -485595.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 265587.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318105.5643 EKtot = 78447.7074 EPtot = -396553.2717 BOND = 1397.5266 ANGLE = 3750.7899 DIHED = 5329.8924 1-4 NB = 1776.3056 1-4 EEL = 24357.8210 VDWAALS = 52648.4121 EELEC = -485814.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 265588.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318104.2591 EKtot = 78318.9321 EPtot = -396423.1912 BOND = 1487.5362 ANGLE = 3689.0596 DIHED = 5329.6937 1-4 NB = 1800.1998 1-4 EEL = 24410.4131 VDWAALS = 52263.5012 EELEC = -485403.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 265589.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318102.1942 EKtot = 77940.0190 EPtot = -396042.2132 BOND = 1432.3461 ANGLE = 3861.6434 DIHED = 5364.7282 1-4 NB = 1798.0475 1-4 EEL = 24452.8331 VDWAALS = 52599.9128 EELEC = -485551.7244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 265590.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318104.3201 EKtot = 78215.1011 EPtot = -396319.4212 BOND = 1437.1777 ANGLE = 3716.7103 DIHED = 5368.2589 1-4 NB = 1794.1667 1-4 EEL = 24403.5579 VDWAALS = 52163.4609 EELEC = -485202.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 265591.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318105.1979 EKtot = 78202.8760 EPtot = -396308.0740 BOND = 1417.3571 ANGLE = 3721.9158 DIHED = 5388.0917 1-4 NB = 1813.3993 1-4 EEL = 24472.4026 VDWAALS = 52330.2072 EELEC = -485451.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 265592.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318105.2687 EKtot = 78278.3359 EPtot = -396383.6046 BOND = 1404.7705 ANGLE = 3771.9384 DIHED = 5385.0493 1-4 NB = 1760.6443 1-4 EEL = 24353.0588 VDWAALS = 52246.5396 EELEC = -485305.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 265593.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318103.7325 EKtot = 78319.6538 EPtot = -396423.3863 BOND = 1451.3584 ANGLE = 3721.8028 DIHED = 5383.2483 1-4 NB = 1752.6325 1-4 EEL = 24380.3560 VDWAALS = 52692.2102 EELEC = -485804.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 265594.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318104.1878 EKtot = 78058.0749 EPtot = -396162.2627 BOND = 1447.3384 ANGLE = 3722.7106 DIHED = 5357.5686 1-4 NB = 1766.4580 1-4 EEL = 24375.9636 VDWAALS = 52772.5941 EELEC = -485604.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 265595.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318104.1149 EKtot = 78032.2902 EPtot = -396136.4051 BOND = 1343.4056 ANGLE = 3746.1864 DIHED = 5393.2646 1-4 NB = 1787.5889 1-4 EEL = 24469.7906 VDWAALS = 52093.0492 EELEC = -484969.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 265596.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318103.5306 EKtot = 77856.5261 EPtot = -395960.0568 BOND = 1454.2683 ANGLE = 3776.8399 DIHED = 5403.6223 1-4 NB = 1779.3684 1-4 EEL = 24408.2775 VDWAALS = 51964.2064 EELEC = -484746.6395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 265597.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318103.2736 EKtot = 78090.8016 EPtot = -396194.0752 BOND = 1402.4722 ANGLE = 3764.5504 DIHED = 5382.7632 1-4 NB = 1773.6538 1-4 EEL = 24369.6341 VDWAALS = 52827.0818 EELEC = -485714.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 265598.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318104.9816 EKtot = 78150.4529 EPtot = -396255.4344 BOND = 1408.3107 ANGLE = 3776.1374 DIHED = 5374.7316 1-4 NB = 1772.2233 1-4 EEL = 24297.0966 VDWAALS = 52226.2337 EELEC = -485110.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 265599.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318103.9105 EKtot = 78091.1601 EPtot = -396195.0706 BOND = 1414.1767 ANGLE = 3746.9142 DIHED = 5369.4825 1-4 NB = 1779.2176 1-4 EEL = 24415.3599 VDWAALS = 52387.7377 EELEC = -485307.9591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 265600.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318105.4089 EKtot = 78144.3165 EPtot = -396249.7254 BOND = 1416.5816 ANGLE = 3777.1174 DIHED = 5385.7875 1-4 NB = 1793.0563 1-4 EEL = 24373.3961 VDWAALS = 52552.5785 EELEC = -485548.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 265601.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318104.3084 EKtot = 78118.2932 EPtot = -396222.6016 BOND = 1433.2927 ANGLE = 3702.2179 DIHED = 5381.8085 1-4 NB = 1794.8512 1-4 EEL = 24467.8076 VDWAALS = 52910.7681 EELEC = -485913.3475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 265602.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318102.0530 EKtot = 78085.5941 EPtot = -396187.6471 BOND = 1435.8805 ANGLE = 3830.9150 DIHED = 5401.0206 1-4 NB = 1788.9025 1-4 EEL = 24373.9113 VDWAALS = 52055.5215 EELEC = -485073.7985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 265603.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318103.5610 EKtot = 77937.6320 EPtot = -396041.1930 BOND = 1417.5317 ANGLE = 3752.9698 DIHED = 5360.4188 1-4 NB = 1776.9197 1-4 EEL = 24385.2092 VDWAALS = 52140.6866 EELEC = -484874.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 265604.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318103.0287 EKtot = 78202.8839 EPtot = -396305.9126 BOND = 1438.8098 ANGLE = 3757.6176 DIHED = 5363.6769 1-4 NB = 1802.6745 1-4 EEL = 24370.9548 VDWAALS = 52304.4054 EELEC = -485344.0517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 265605.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318103.9520 EKtot = 78064.2235 EPtot = -396168.1755 BOND = 1420.7041 ANGLE = 3786.6855 DIHED = 5396.9151 1-4 NB = 1755.7536 1-4 EEL = 24270.1213 VDWAALS = 52954.0156 EELEC = -485752.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 265606.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318104.6862 EKtot = 78151.0744 EPtot = -396255.7606 BOND = 1387.7573 ANGLE = 3656.0168 DIHED = 5353.7851 1-4 NB = 1774.5191 1-4 EEL = 24392.0999 VDWAALS = 52719.5032 EELEC = -485539.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 265607.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318104.4512 EKtot = 78007.0430 EPtot = -396111.4942 BOND = 1377.9005 ANGLE = 3629.6725 DIHED = 5366.8647 1-4 NB = 1768.2891 1-4 EEL = 24370.5461 VDWAALS = 52110.3290 EELEC = -484735.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 265608.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318104.0657 EKtot = 78177.6079 EPtot = -396281.6736 BOND = 1363.0239 ANGLE = 3707.6191 DIHED = 5351.7926 1-4 NB = 1836.9621 1-4 EEL = 24391.9744 VDWAALS = 52372.4489 EELEC = -485305.4945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 265609.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318104.0509 EKtot = 78020.8176 EPtot = -396124.8684 BOND = 1427.0689 ANGLE = 3702.1185 DIHED = 5358.9287 1-4 NB = 1778.6220 1-4 EEL = 24329.0046 VDWAALS = 52360.1147 EELEC = -485080.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 265610.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318104.4168 EKtot = 78075.9526 EPtot = -396180.3694 BOND = 1406.5991 ANGLE = 3646.3023 DIHED = 5348.5877 1-4 NB = 1804.6299 1-4 EEL = 24424.9127 VDWAALS = 52150.1998 EELEC = -484961.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 265611.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318103.3650 EKtot = 78091.4497 EPtot = -396194.8147 BOND = 1351.5246 ANGLE = 3684.1992 DIHED = 5392.5653 1-4 NB = 1804.3378 1-4 EEL = 24393.4494 VDWAALS = 52238.0759 EELEC = -485058.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 265612.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318103.0625 EKtot = 78175.0460 EPtot = -396278.1085 BOND = 1381.4193 ANGLE = 3732.5343 DIHED = 5321.1691 1-4 NB = 1783.3077 1-4 EEL = 24384.5539 VDWAALS = 51964.4909 EELEC = -484845.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 265613.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318103.1419 EKtot = 78198.9739 EPtot = -396302.1158 BOND = 1375.0078 ANGLE = 3649.2307 DIHED = 5363.2537 1-4 NB = 1765.5721 1-4 EEL = 24441.8699 VDWAALS = 52279.9531 EELEC = -485177.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 265614.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318105.3145 EKtot = 78269.0292 EPtot = -396374.3438 BOND = 1338.4339 ANGLE = 3689.0749 DIHED = 5408.1896 1-4 NB = 1762.2198 1-4 EEL = 24323.2685 VDWAALS = 52149.1599 EELEC = -485044.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 265615.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318104.5827 EKtot = 78243.4707 EPtot = -396348.0534 BOND = 1374.1351 ANGLE = 3695.3635 DIHED = 5356.1560 1-4 NB = 1751.2954 1-4 EEL = 24422.1415 VDWAALS = 52670.1577 EELEC = -485617.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 265616.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318104.6686 EKtot = 78222.9489 EPtot = -396327.6175 BOND = 1363.5007 ANGLE = 3718.0193 DIHED = 5422.0290 1-4 NB = 1768.3355 1-4 EEL = 24387.1693 VDWAALS = 52396.6543 EELEC = -485383.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 265617.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318105.8864 EKtot = 78135.2702 EPtot = -396241.1565 BOND = 1372.8003 ANGLE = 3658.3957 DIHED = 5371.6306 1-4 NB = 1784.5981 1-4 EEL = 24391.9856 VDWAALS = 52650.3819 EELEC = -485470.9488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 265618.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318104.3537 EKtot = 77979.3968 EPtot = -396083.7506 BOND = 1395.6178 ANGLE = 3691.9901 DIHED = 5338.4440 1-4 NB = 1782.3021 1-4 EEL = 24396.2273 VDWAALS = 52639.3396 EELEC = -485327.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 265619.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318102.5325 EKtot = 77996.7500 EPtot = -396099.2825 BOND = 1387.5414 ANGLE = 3719.0406 DIHED = 5353.6510 1-4 NB = 1801.1188 1-4 EEL = 24406.2168 VDWAALS = 52483.1718 EELEC = -485250.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 265620.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318105.2788 EKtot = 78246.3207 EPtot = -396351.5995 BOND = 1387.0088 ANGLE = 3663.0970 DIHED = 5361.6693 1-4 NB = 1789.8698 1-4 EEL = 24404.8624 VDWAALS = 52831.0255 EELEC = -485789.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 265621.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318103.3993 EKtot = 77731.9068 EPtot = -395835.3061 BOND = 1420.7415 ANGLE = 3745.1248 DIHED = 5389.9792 1-4 NB = 1803.4364 1-4 EEL = 24398.4854 VDWAALS = 52371.1450 EELEC = -484964.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 265622.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318103.0121 EKtot = 77940.8353 EPtot = -396043.8474 BOND = 1399.2300 ANGLE = 3760.2222 DIHED = 5373.2526 1-4 NB = 1786.4375 1-4 EEL = 24419.8714 VDWAALS = 52848.6958 EELEC = -485631.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 265623.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318103.0667 EKtot = 77991.5275 EPtot = -396094.5942 BOND = 1379.4687 ANGLE = 3695.4903 DIHED = 5375.0934 1-4 NB = 1812.2532 1-4 EEL = 24497.3769 VDWAALS = 52183.9113 EELEC = -485038.1881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 265624.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318103.4140 EKtot = 78301.6649 EPtot = -396405.0789 BOND = 1415.1199 ANGLE = 3678.6179 DIHED = 5333.5480 1-4 NB = 1779.6183 1-4 EEL = 24348.4567 VDWAALS = 51933.8239 EELEC = -484894.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 265625.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318102.4548 EKtot = 77991.4820 EPtot = -396093.9368 BOND = 1356.5666 ANGLE = 3780.3683 DIHED = 5369.4985 1-4 NB = 1780.4895 1-4 EEL = 24414.4131 VDWAALS = 52380.8925 EELEC = -485176.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 265626.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318104.5259 EKtot = 78232.4318 EPtot = -396336.9578 BOND = 1365.1452 ANGLE = 3659.1632 DIHED = 5392.2850 1-4 NB = 1805.2025 1-4 EEL = 24472.0389 VDWAALS = 52809.0019 EELEC = -485839.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 265627.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318103.6548 EKtot = 77767.9478 EPtot = -395871.6025 BOND = 1391.9933 ANGLE = 3671.3932 DIHED = 5391.1222 1-4 NB = 1788.1679 1-4 EEL = 24429.2416 VDWAALS = 52363.8942 EELEC = -484907.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 265628.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318103.7446 EKtot = 78196.6060 EPtot = -396300.3506 BOND = 1368.7829 ANGLE = 3676.9507 DIHED = 5403.2955 1-4 NB = 1797.6545 1-4 EEL = 24456.3415 VDWAALS = 52338.2336 EELEC = -485341.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 265629.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318103.8558 EKtot = 78066.6983 EPtot = -396170.5540 BOND = 1374.1920 ANGLE = 3693.5382 DIHED = 5403.9746 1-4 NB = 1778.5086 1-4 EEL = 24415.2201 VDWAALS = 52388.4370 EELEC = -485224.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 265630.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318104.6735 EKtot = 78138.5261 EPtot = -396243.1996 BOND = 1390.9681 ANGLE = 3718.2780 DIHED = 5396.8398 1-4 NB = 1761.2877 1-4 EEL = 24361.1999 VDWAALS = 52589.2492 EELEC = -485461.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 265631.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318104.5228 EKtot = 78434.2407 EPtot = -396538.7635 BOND = 1367.1473 ANGLE = 3732.1731 DIHED = 5361.1232 1-4 NB = 1757.2390 1-4 EEL = 24345.9326 VDWAALS = 52064.5052 EELEC = -485166.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 265632.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318101.8615 EKtot = 77950.6546 EPtot = -396052.5161 BOND = 1381.0333 ANGLE = 3718.4175 DIHED = 5402.6582 1-4 NB = 1778.1775 1-4 EEL = 24449.4442 VDWAALS = 52230.6607 EELEC = -485012.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 265633.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318102.5777 EKtot = 78113.9015 EPtot = -396216.4792 BOND = 1438.6264 ANGLE = 3713.7072 DIHED = 5416.0963 1-4 NB = 1771.0971 1-4 EEL = 24428.2973 VDWAALS = 52917.9278 EELEC = -485902.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 265634.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318103.2149 EKtot = 78358.6691 EPtot = -396461.8841 BOND = 1358.0598 ANGLE = 3654.6228 DIHED = 5358.3041 1-4 NB = 1774.2153 1-4 EEL = 24335.7814 VDWAALS = 52696.1700 EELEC = -485639.0375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 265635.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318102.0473 EKtot = 77952.1518 EPtot = -396054.1990 BOND = 1395.7767 ANGLE = 3710.6031 DIHED = 5392.3266 1-4 NB = 1795.3718 1-4 EEL = 24392.0539 VDWAALS = 52106.1524 EELEC = -484846.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 265636.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318104.8511 EKtot = 78195.6663 EPtot = -396300.5174 BOND = 1365.6359 ANGLE = 3639.5629 DIHED = 5401.3594 1-4 NB = 1816.7989 1-4 EEL = 24449.1953 VDWAALS = 52533.2724 EELEC = -485506.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 265637.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318102.3298 EKtot = 78149.5456 EPtot = -396251.8754 BOND = 1388.8383 ANGLE = 3704.4997 DIHED = 5380.8868 1-4 NB = 1799.8645 1-4 EEL = 24420.8852 VDWAALS = 52743.5859 EELEC = -485690.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 265638.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318104.1236 EKtot = 78153.5980 EPtot = -396257.7216 BOND = 1369.5002 ANGLE = 3710.4057 DIHED = 5391.3239 1-4 NB = 1772.2252 1-4 EEL = 24468.0823 VDWAALS = 51975.0692 EELEC = -484944.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 265639.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318101.3347 EKtot = 77766.0007 EPtot = -395867.3353 BOND = 1469.1654 ANGLE = 3748.0023 DIHED = 5415.0183 1-4 NB = 1756.0802 1-4 EEL = 24400.8903 VDWAALS = 52649.0894 EELEC = -485305.5812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 265640.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318104.0054 EKtot = 77927.9202 EPtot = -396031.9256 BOND = 1351.9206 ANGLE = 3702.8286 DIHED = 5376.4703 1-4 NB = 1813.3074 1-4 EEL = 24471.3910 VDWAALS = 52620.0606 EELEC = -485367.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 265641.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318105.6095 EKtot = 78349.0414 EPtot = -396454.6509 BOND = 1372.0618 ANGLE = 3799.1479 DIHED = 5423.1589 1-4 NB = 1768.3408 1-4 EEL = 24360.2764 VDWAALS = 52467.4370 EELEC = -485645.0737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 265642.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318103.4435 EKtot = 78175.4400 EPtot = -396278.8835 BOND = 1403.0901 ANGLE = 3695.2843 DIHED = 5416.5309 1-4 NB = 1775.1594 1-4 EEL = 24424.9603 VDWAALS = 52713.3548 EELEC = -485707.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 265643.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318103.7666 EKtot = 78368.9086 EPtot = -396472.6752 BOND = 1408.4540 ANGLE = 3672.5137 DIHED = 5355.9220 1-4 NB = 1758.8864 1-4 EEL = 24439.6959 VDWAALS = 52536.8604 EELEC = -485645.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 265644.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318102.8299 EKtot = 78161.4137 EPtot = -396264.2436 BOND = 1430.9544 ANGLE = 3715.8347 DIHED = 5431.6538 1-4 NB = 1772.0042 1-4 EEL = 24406.0259 VDWAALS = 52428.4908 EELEC = -485449.2075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 265645.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318104.3773 EKtot = 78229.8410 EPtot = -396334.2183 BOND = 1348.2976 ANGLE = 3698.9567 DIHED = 5381.4208 1-4 NB = 1759.7581 1-4 EEL = 24417.2116 VDWAALS = 52514.6652 EELEC = -485454.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 265646.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318102.9825 EKtot = 78164.1784 EPtot = -396267.1609 BOND = 1380.5150 ANGLE = 3792.2206 DIHED = 5397.8509 1-4 NB = 1767.3084 1-4 EEL = 24373.0726 VDWAALS = 52018.4993 EELEC = -484996.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 265647.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318103.6083 EKtot = 78291.5801 EPtot = -396395.1884 BOND = 1394.6247 ANGLE = 3673.1557 DIHED = 5396.9194 1-4 NB = 1781.5309 1-4 EEL = 24425.0976 VDWAALS = 52626.4562 EELEC = -485692.9729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 265648.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318102.5865 EKtot = 77987.3860 EPtot = -396089.9725 BOND = 1360.0825 ANGLE = 3718.5239 DIHED = 5374.8957 1-4 NB = 1782.3074 1-4 EEL = 24340.0346 VDWAALS = 52042.5973 EELEC = -484708.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 265649.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318102.5872 EKtot = 77863.6506 EPtot = -395966.2378 BOND = 1400.7846 ANGLE = 3718.5255 DIHED = 5374.0654 1-4 NB = 1776.6239 1-4 EEL = 24348.3542 VDWAALS = 52431.5028 EELEC = -485016.0942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 265650.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318103.2556 EKtot = 78301.5866 EPtot = -396404.8422 BOND = 1356.8773 ANGLE = 3772.1671 DIHED = 5392.7453 1-4 NB = 1803.9296 1-4 EEL = 24430.8755 VDWAALS = 52141.2301 EELEC = -485302.6670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 265651.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318104.6973 EKtot = 78197.8679 EPtot = -396302.5652 BOND = 1375.3221 ANGLE = 3641.3994 DIHED = 5363.5467 1-4 NB = 1788.6604 1-4 EEL = 24387.9042 VDWAALS = 52609.0289 EELEC = -485468.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 265652.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318102.8174 EKtot = 77901.5949 EPtot = -396004.4122 BOND = 1361.9293 ANGLE = 3771.6946 DIHED = 5406.8024 1-4 NB = 1770.7714 1-4 EEL = 24441.0349 VDWAALS = 52218.4207 EELEC = -484975.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 265653.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318102.7967 EKtot = 78463.9470 EPtot = -396566.7438 BOND = 1422.2856 ANGLE = 3656.7344 DIHED = 5416.5114 1-4 NB = 1793.7354 1-4 EEL = 24394.1699 VDWAALS = 52524.6862 EELEC = -485774.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 265654.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318103.0964 EKtot = 77938.7107 EPtot = -396041.8071 BOND = 1398.7947 ANGLE = 3590.7024 DIHED = 5379.2505 1-4 NB = 1794.6333 1-4 EEL = 24478.5836 VDWAALS = 52385.8175 EELEC = -485069.5890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 265655.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318103.5488 EKtot = 78433.3779 EPtot = -396536.9266 BOND = 1375.1408 ANGLE = 3648.3503 DIHED = 5401.0032 1-4 NB = 1773.8584 1-4 EEL = 24351.1983 VDWAALS = 51996.3190 EELEC = -485082.7966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 265656.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318102.2914 EKtot = 77847.1756 EPtot = -395949.4671 BOND = 1389.8947 ANGLE = 3653.5839 DIHED = 5354.8669 1-4 NB = 1778.8062 1-4 EEL = 24398.1108 VDWAALS = 52167.0957 EELEC = -484691.8253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 265657.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318104.6371 EKtot = 78151.7670 EPtot = -396256.4041 BOND = 1358.8084 ANGLE = 3634.5940 DIHED = 5363.9601 1-4 NB = 1794.8023 1-4 EEL = 24418.7317 VDWAALS = 52182.3647 EELEC = -485009.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 265658.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318103.7185 EKtot = 78262.8246 EPtot = -396366.5431 BOND = 1343.6889 ANGLE = 3722.2578 DIHED = 5375.1374 1-4 NB = 1751.4040 1-4 EEL = 24330.0242 VDWAALS = 52716.8148 EELEC = -485605.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 265659.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318102.9711 EKtot = 78169.2745 EPtot = -396272.2456 BOND = 1352.8975 ANGLE = 3688.0563 DIHED = 5392.4130 1-4 NB = 1800.3635 1-4 EEL = 24443.2049 VDWAALS = 51905.6628 EELEC = -484854.8435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 265660.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318101.4926 EKtot = 78222.1773 EPtot = -396323.6699 BOND = 1360.6634 ANGLE = 3769.7210 DIHED = 5414.2482 1-4 NB = 1756.5400 1-4 EEL = 24362.6667 VDWAALS = 52564.4771 EELEC = -485551.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 265661.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318101.3609 EKtot = 78005.2543 EPtot = -396106.6151 BOND = 1398.5343 ANGLE = 3697.0052 DIHED = 5401.3461 1-4 NB = 1765.5552 1-4 EEL = 24358.2255 VDWAALS = 52405.7463 EELEC = -485133.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 265662.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318102.5482 EKtot = 78272.7189 EPtot = -396375.2671 BOND = 1374.0292 ANGLE = 3689.2060 DIHED = 5438.7476 1-4 NB = 1759.5530 1-4 EEL = 24441.6040 VDWAALS = 52678.9981 EELEC = -485757.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 265663.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318103.8712 EKtot = 77998.9228 EPtot = -396102.7940 BOND = 1371.6800 ANGLE = 3652.6606 DIHED = 5413.9540 1-4 NB = 1787.4134 1-4 EEL = 24332.7693 VDWAALS = 52413.4976 EELEC = -485074.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 265664.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318103.8187 EKtot = 78114.3274 EPtot = -396218.1461 BOND = 1353.4926 ANGLE = 3707.5335 DIHED = 5428.0776 1-4 NB = 1760.4394 1-4 EEL = 24410.7613 VDWAALS = 52313.2915 EELEC = -485191.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 265665.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318102.9899 EKtot = 78198.5130 EPtot = -396301.5029 BOND = 1434.6083 ANGLE = 3668.3993 DIHED = 5444.0209 1-4 NB = 1784.4222 1-4 EEL = 24388.6292 VDWAALS = 52731.1077 EELEC = -485752.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 265666.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318104.3383 EKtot = 78409.0946 EPtot = -396513.4329 BOND = 1385.0659 ANGLE = 3646.8017 DIHED = 5395.4199 1-4 NB = 1750.7814 1-4 EEL = 24312.0221 VDWAALS = 52845.1686 EELEC = -485848.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 265667.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318103.1387 EKtot = 78157.6049 EPtot = -396260.7436 BOND = 1410.4532 ANGLE = 3613.0828 DIHED = 5417.3967 1-4 NB = 1826.5724 1-4 EEL = 24472.1143 VDWAALS = 52336.1991 EELEC = -485336.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 265668.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318102.4412 EKtot = 78031.6257 EPtot = -396134.0669 BOND = 1375.7119 ANGLE = 3654.9590 DIHED = 5378.1751 1-4 NB = 1793.7562 1-4 EEL = 24430.2188 VDWAALS = 53034.1931 EELEC = -485801.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 265669.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318101.9569 EKtot = 77803.5610 EPtot = -395905.5179 BOND = 1392.5701 ANGLE = 3658.8743 DIHED = 5394.0087 1-4 NB = 1783.1689 1-4 EEL = 24382.9519 VDWAALS = 52605.0513 EELEC = -485122.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 265670.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318102.3350 EKtot = 78016.7766 EPtot = -396119.1115 BOND = 1365.0105 ANGLE = 3653.2518 DIHED = 5381.2965 1-4 NB = 1807.6323 1-4 EEL = 24478.4353 VDWAALS = 52425.5749 EELEC = -485230.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 265671.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318104.1808 EKtot = 78329.9068 EPtot = -396434.0876 BOND = 1329.3765 ANGLE = 3698.8379 DIHED = 5383.8268 1-4 NB = 1813.1646 1-4 EEL = 24384.1140 VDWAALS = 52338.7770 EELEC = -485382.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 265672.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318102.5716 EKtot = 78285.7819 EPtot = -396388.3535 BOND = 1367.5157 ANGLE = 3609.7332 DIHED = 5435.9060 1-4 NB = 1781.0508 1-4 EEL = 24463.3731 VDWAALS = 52240.3811 EELEC = -485286.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 265673.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318104.1747 EKtot = 78025.5507 EPtot = -396129.7254 BOND = 1362.7693 ANGLE = 3702.6074 DIHED = 5409.0606 1-4 NB = 1767.6810 1-4 EEL = 24346.5121 VDWAALS = 52454.0134 EELEC = -485172.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 265674.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318102.0750 EKtot = 78189.5000 EPtot = -396291.5750 BOND = 1362.2015 ANGLE = 3708.1394 DIHED = 5409.0019 1-4 NB = 1800.2487 1-4 EEL = 24428.1240 VDWAALS = 52135.8385 EELEC = -485135.1290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 265675.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318103.8694 EKtot = 78260.3911 EPtot = -396364.2604 BOND = 1387.6297 ANGLE = 3674.1681 DIHED = 5393.6506 1-4 NB = 1790.5196 1-4 EEL = 24425.7694 VDWAALS = 51840.4183 EELEC = -484876.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 265676.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318105.1349 EKtot = 78033.8821 EPtot = -396139.0170 BOND = 1360.7472 ANGLE = 3647.7031 DIHED = 5382.3067 1-4 NB = 1787.8420 1-4 EEL = 24392.3585 VDWAALS = 51528.3179 EELEC = -484238.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 265677.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318103.3548 EKtot = 78479.5218 EPtot = -396582.8766 BOND = 1391.5269 ANGLE = 3682.7421 DIHED = 5359.1685 1-4 NB = 1758.0788 1-4 EEL = 24358.3713 VDWAALS = 52401.4013 EELEC = -485534.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9211E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 265678.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318102.0587 EKtot = 77911.0519 EPtot = -396013.1106 BOND = 1415.3667 ANGLE = 3664.8674 DIHED = 5351.5739 1-4 NB = 1788.4857 1-4 EEL = 24458.6597 VDWAALS = 52396.4860 EELEC = -485088.5501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 265679.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318103.4649 EKtot = 77874.1354 EPtot = -395977.6002 BOND = 1360.9922 ANGLE = 3691.9230 DIHED = 5390.5032 1-4 NB = 1779.8352 1-4 EEL = 24420.2496 VDWAALS = 52640.0353 EELEC = -485261.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 265680.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318104.2173 EKtot = 78453.2425 EPtot = -396557.4598 BOND = 1362.2266 ANGLE = 3645.7370 DIHED = 5374.8982 1-4 NB = 1801.2981 1-4 EEL = 24380.4243 VDWAALS = 52342.4136 EELEC = -485464.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 265681.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318102.3029 EKtot = 78352.2466 EPtot = -396454.5496 BOND = 1379.8685 ANGLE = 3757.3548 DIHED = 5355.2526 1-4 NB = 1753.2409 1-4 EEL = 24398.2904 VDWAALS = 52158.0508 EELEC = -485256.6076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 265682.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318103.3180 EKtot = 77712.1620 EPtot = -395815.4800 BOND = 1411.8173 ANGLE = 3667.1669 DIHED = 5375.6811 1-4 NB = 1801.1287 1-4 EEL = 24451.7353 VDWAALS = 51820.9748 EELEC = -484343.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 265683.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318102.9927 EKtot = 77801.9146 EPtot = -395904.9073 BOND = 1370.6701 ANGLE = 3819.1749 DIHED = 5395.5448 1-4 NB = 1783.2303 1-4 EEL = 24355.0304 VDWAALS = 52385.6789 EELEC = -485014.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 265684.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318101.1914 EKtot = 78066.1802 EPtot = -396167.3716 BOND = 1352.7240 ANGLE = 3745.5128 DIHED = 5371.7890 1-4 NB = 1801.1795 1-4 EEL = 24397.2535 VDWAALS = 52503.6903 EELEC = -485339.5207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 265685.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318102.7727 EKtot = 77835.6736 EPtot = -395938.4463 BOND = 1370.3964 ANGLE = 3736.7528 DIHED = 5370.7198 1-4 NB = 1782.0924 1-4 EEL = 24411.3487 VDWAALS = 52568.2597 EELEC = -485178.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 265686.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318104.6829 EKtot = 78145.3535 EPtot = -396250.0364 BOND = 1411.8800 ANGLE = 3687.6121 DIHED = 5466.1515 1-4 NB = 1790.6254 1-4 EEL = 24354.1881 VDWAALS = 52322.0082 EELEC = -485282.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 265687.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318104.4375 EKtot = 78245.1657 EPtot = -396349.6033 BOND = 1442.1124 ANGLE = 3653.4974 DIHED = 5386.1396 1-4 NB = 1771.5396 1-4 EEL = 24400.6917 VDWAALS = 52742.1630 EELEC = -485745.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 265688.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318104.4682 EKtot = 77750.5550 EPtot = -395855.0232 BOND = 1415.9563 ANGLE = 3674.2272 DIHED = 5435.6336 1-4 NB = 1807.5692 1-4 EEL = 24370.6251 VDWAALS = 52530.8345 EELEC = -485089.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 265689.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318103.3970 EKtot = 78024.1647 EPtot = -396127.5617 BOND = 1417.9440 ANGLE = 3710.3824 DIHED = 5369.3270 1-4 NB = 1774.4319 1-4 EEL = 24406.0501 VDWAALS = 51771.7091 EELEC = -484577.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 265690.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318103.6479 EKtot = 78194.5985 EPtot = -396298.2464 BOND = 1380.2557 ANGLE = 3732.7316 DIHED = 5432.0385 1-4 NB = 1789.5531 1-4 EEL = 24417.1111 VDWAALS = 53071.5264 EELEC = -486121.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 265691.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318102.1127 EKtot = 77747.2233 EPtot = -395849.3361 BOND = 1386.3315 ANGLE = 3727.8964 DIHED = 5337.9262 1-4 NB = 1804.5437 1-4 EEL = 24392.9245 VDWAALS = 52442.3309 EELEC = -484941.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 265692.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318104.6494 EKtot = 78159.9110 EPtot = -396264.5605 BOND = 1360.9294 ANGLE = 3632.5838 DIHED = 5402.5277 1-4 NB = 1765.8619 1-4 EEL = 24380.4186 VDWAALS = 52190.8514 EELEC = -484997.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 265693.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318102.3189 EKtot = 77824.3614 EPtot = -395926.6803 BOND = 1402.0158 ANGLE = 3652.3137 DIHED = 5323.7466 1-4 NB = 1801.1236 1-4 EEL = 24451.0190 VDWAALS = 52346.9596 EELEC = -484903.8586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 265694.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318104.3575 EKtot = 78335.7630 EPtot = -396440.1205 BOND = 1346.9210 ANGLE = 3605.9655 DIHED = 5388.2578 1-4 NB = 1787.6624 1-4 EEL = 24435.2206 VDWAALS = 52871.0294 EELEC = -485875.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 265695.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318103.8040 EKtot = 77931.9598 EPtot = -396035.7638 BOND = 1363.7141 ANGLE = 3663.9344 DIHED = 5378.0936 1-4 NB = 1774.4468 1-4 EEL = 24430.6075 VDWAALS = 52089.8596 EELEC = -484736.4198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 265696.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318103.9674 EKtot = 78172.3731 EPtot = -396276.3405 BOND = 1380.7121 ANGLE = 3636.4851 DIHED = 5367.0967 1-4 NB = 1798.1885 1-4 EEL = 24388.6790 VDWAALS = 52406.2047 EELEC = -485253.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2523E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 265697.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318105.8223 EKtot = 78425.0847 EPtot = -396530.9070 BOND = 1363.3892 ANGLE = 3661.7924 DIHED = 5353.1737 1-4 NB = 1796.0041 1-4 EEL = 24376.5110 VDWAALS = 52341.6977 EELEC = -485423.4751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 265698.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318102.9583 EKtot = 78214.6743 EPtot = -396317.6325 BOND = 1407.3231 ANGLE = 3723.8359 DIHED = 5407.9502 1-4 NB = 1759.0357 1-4 EEL = 24399.4606 VDWAALS = 52009.1244 EELEC = -485024.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 265699.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318102.9304 EKtot = 78455.1957 EPtot = -396558.1261 BOND = 1341.1846 ANGLE = 3726.3543 DIHED = 5361.2418 1-4 NB = 1751.6510 1-4 EEL = 24371.6461 VDWAALS = 52620.6152 EELEC = -485730.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 265700.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318102.9453 EKtot = 78150.5890 EPtot = -396253.5343 BOND = 1334.5842 ANGLE = 3639.7110 DIHED = 5377.2877 1-4 NB = 1809.7950 1-4 EEL = 24457.3597 VDWAALS = 52535.8425 EELEC = -485408.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 265701.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318102.9085 EKtot = 77968.5086 EPtot = -396071.4171 BOND = 1332.1062 ANGLE = 3844.6711 DIHED = 5376.7258 1-4 NB = 1784.2189 1-4 EEL = 24334.2400 VDWAALS = 52685.8651 EELEC = -485429.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 265702.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318102.3722 EKtot = 77866.0533 EPtot = -395968.4255 BOND = 1364.1220 ANGLE = 3712.6590 DIHED = 5393.8424 1-4 NB = 1779.9633 1-4 EEL = 24413.3214 VDWAALS = 52322.9157 EELEC = -484955.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 265703.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318103.1017 EKtot = 78247.0963 EPtot = -396350.1980 BOND = 1373.2530 ANGLE = 3720.3463 DIHED = 5397.8065 1-4 NB = 1763.3371 1-4 EEL = 24320.8076 VDWAALS = 52616.3106 EELEC = -485542.0590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 265704.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318103.2591 EKtot = 77988.5068 EPtot = -396091.7658 BOND = 1418.7216 ANGLE = 3723.6588 DIHED = 5400.4349 1-4 NB = 1745.2953 1-4 EEL = 24380.8850 VDWAALS = 52341.9856 EELEC = -485102.7471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 265705.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318102.7446 EKtot = 77857.3839 EPtot = -395960.1286 BOND = 1368.5444 ANGLE = 3706.3825 DIHED = 5427.5882 1-4 NB = 1790.4490 1-4 EEL = 24362.8806 VDWAALS = 52518.0665 EELEC = -485134.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 265706.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318104.8857 EKtot = 78243.6299 EPtot = -396348.5156 BOND = 1348.6651 ANGLE = 3793.5463 DIHED = 5404.3431 1-4 NB = 1789.5032 1-4 EEL = 24422.5806 VDWAALS = 52489.4321 EELEC = -485596.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 265707.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318103.0800 EKtot = 78068.8455 EPtot = -396171.9255 BOND = 1433.6018 ANGLE = 3687.0083 DIHED = 5443.2955 1-4 NB = 1762.4046 1-4 EEL = 24385.0695 VDWAALS = 52685.8419 EELEC = -485569.1471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 265708.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318102.7494 EKtot = 78555.5006 EPtot = -396658.2500 BOND = 1391.8280 ANGLE = 3785.6716 DIHED = 5401.8998 1-4 NB = 1779.9243 1-4 EEL = 24413.5564 VDWAALS = 52292.3980 EELEC = -485723.5281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 265709.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318101.6369 EKtot = 78081.2548 EPtot = -396182.8917 BOND = 1419.9643 ANGLE = 3679.9080 DIHED = 5371.3723 1-4 NB = 1803.2107 1-4 EEL = 24429.6968 VDWAALS = 52198.7411 EELEC = -485085.7849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 265710.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318103.2455 EKtot = 78136.1692 EPtot = -396239.4147 BOND = 1391.1587 ANGLE = 3782.3211 DIHED = 5390.0794 1-4 NB = 1791.6606 1-4 EEL = 24428.7964 VDWAALS = 52657.1889 EELEC = -485680.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 265711.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318103.9075 EKtot = 78102.1742 EPtot = -396206.0817 BOND = 1392.7685 ANGLE = 3737.5010 DIHED = 5377.9962 1-4 NB = 1807.6013 1-4 EEL = 24367.9217 VDWAALS = 52733.3234 EELEC = -485623.1939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 265712.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318103.6320 EKtot = 77980.3658 EPtot = -396083.9978 BOND = 1447.7235 ANGLE = 3684.6194 DIHED = 5376.9956 1-4 NB = 1830.5906 1-4 EEL = 24441.4070 VDWAALS = 52510.0327 EELEC = -485375.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 265713.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318101.4201 EKtot = 78007.7374 EPtot = -396109.1575 BOND = 1436.8470 ANGLE = 3735.8211 DIHED = 5385.3281 1-4 NB = 1768.2731 1-4 EEL = 24393.0139 VDWAALS = 52502.2538 EELEC = -485330.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 265714.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318102.7257 EKtot = 77991.9961 EPtot = -396094.7219 BOND = 1444.9792 ANGLE = 3797.1002 DIHED = 5399.6026 1-4 NB = 1781.8194 1-4 EEL = 24351.9337 VDWAALS = 52885.2859 EELEC = -485755.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 265715.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318103.1479 EKtot = 78119.1907 EPtot = -396222.3386 BOND = 1380.9993 ANGLE = 3740.6259 DIHED = 5393.8500 1-4 NB = 1819.3793 1-4 EEL = 24433.3178 VDWAALS = 51820.5441 EELEC = -484811.0550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 265716.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318103.2803 EKtot = 78208.2720 EPtot = -396311.5523 BOND = 1358.2145 ANGLE = 3701.3847 DIHED = 5415.2973 1-4 NB = 1825.9865 1-4 EEL = 24487.1283 VDWAALS = 52467.4964 EELEC = -485567.0601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 265717.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318101.5420 EKtot = 78054.8172 EPtot = -396156.3592 BOND = 1385.9676 ANGLE = 3789.3655 DIHED = 5429.7869 1-4 NB = 1814.3130 1-4 EEL = 24490.4011 VDWAALS = 52653.2086 EELEC = -485719.4019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 265718.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318102.6692 EKtot = 77938.3193 EPtot = -396040.9885 BOND = 1396.4149 ANGLE = 3838.8893 DIHED = 5373.1897 1-4 NB = 1789.5308 1-4 EEL = 24483.1580 VDWAALS = 52205.5428 EELEC = -485127.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 265719.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318104.4403 EKtot = 78291.7740 EPtot = -396396.2143 BOND = 1453.5644 ANGLE = 3713.3246 DIHED = 5363.3191 1-4 NB = 1762.5151 1-4 EEL = 24462.5934 VDWAALS = 52819.5752 EELEC = -485971.1062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 265720.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318104.3996 EKtot = 77932.9772 EPtot = -396037.3768 BOND = 1392.1357 ANGLE = 3722.2472 DIHED = 5396.4606 1-4 NB = 1832.2437 1-4 EEL = 24414.3659 VDWAALS = 52558.4498 EELEC = -485353.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 265721.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318101.9157 EKtot = 77947.7862 EPtot = -396049.7020 BOND = 1400.0174 ANGLE = 3783.6634 DIHED = 5400.8174 1-4 NB = 1804.9509 1-4 EEL = 24385.9682 VDWAALS = 52601.0330 EELEC = -485426.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 265722.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318100.6209 EKtot = 78435.5886 EPtot = -396536.2096 BOND = 1435.3937 ANGLE = 3795.8726 DIHED = 5392.9614 1-4 NB = 1778.9258 1-4 EEL = 24348.8995 VDWAALS = 52396.3185 EELEC = -485684.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 265723.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318102.5142 EKtot = 77908.7500 EPtot = -396011.2642 BOND = 1372.1720 ANGLE = 3818.2441 DIHED = 5352.1939 1-4 NB = 1777.4217 1-4 EEL = 24420.2434 VDWAALS = 52779.3733 EELEC = -485530.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 265724.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318104.7619 EKtot = 78058.2171 EPtot = -396162.9789 BOND = 1361.2060 ANGLE = 3734.0824 DIHED = 5386.8489 1-4 NB = 1774.6466 1-4 EEL = 24423.2886 VDWAALS = 52552.4856 EELEC = -485395.5370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 265725.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318102.8760 EKtot = 78082.6278 EPtot = -396185.5038 BOND = 1401.6322 ANGLE = 3790.3335 DIHED = 5379.8938 1-4 NB = 1797.4359 1-4 EEL = 24425.2460 VDWAALS = 52472.7428 EELEC = -485452.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 265726.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318103.8233 EKtot = 78233.9032 EPtot = -396337.7265 BOND = 1404.4532 ANGLE = 3771.8368 DIHED = 5366.3962 1-4 NB = 1759.7471 1-4 EEL = 24381.7123 VDWAALS = 52402.0915 EELEC = -485423.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 265727.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318104.0298 EKtot = 78268.6599 EPtot = -396372.6898 BOND = 1399.8426 ANGLE = 3764.4913 DIHED = 5400.4706 1-4 NB = 1789.6478 1-4 EEL = 24440.7887 VDWAALS = 52609.2812 EELEC = -485777.2119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 265728.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318105.0790 EKtot = 78118.7333 EPtot = -396223.8123 BOND = 1419.3609 ANGLE = 3708.5974 DIHED = 5351.8953 1-4 NB = 1783.5451 1-4 EEL = 24387.4036 VDWAALS = 52470.1347 EELEC = -485344.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 265729.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318103.0861 EKtot = 78263.5377 EPtot = -396366.6238 BOND = 1464.9895 ANGLE = 3757.0810 DIHED = 5366.2085 1-4 NB = 1777.7332 1-4 EEL = 24368.0269 VDWAALS = 53059.5206 EELEC = -486160.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 265730.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318102.8395 EKtot = 78221.2591 EPtot = -396324.0987 BOND = 1377.4882 ANGLE = 3732.0898 DIHED = 5390.7383 1-4 NB = 1803.6408 1-4 EEL = 24416.5970 VDWAALS = 52696.0670 EELEC = -485740.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 265731.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318103.9563 EKtot = 77907.4208 EPtot = -396011.3771 BOND = 1392.9417 ANGLE = 3719.2781 DIHED = 5389.9880 1-4 NB = 1791.9917 1-4 EEL = 24434.6558 VDWAALS = 52634.2501 EELEC = -485374.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 265732.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318102.6974 EKtot = 78444.8566 EPtot = -396547.5540 BOND = 1415.6914 ANGLE = 3782.5222 DIHED = 5372.8161 1-4 NB = 1796.3331 1-4 EEL = 24423.5848 VDWAALS = 52521.0030 EELEC = -485859.5046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 265733.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318102.4632 EKtot = 78067.0619 EPtot = -396169.5252 BOND = 1433.6666 ANGLE = 3737.2534 DIHED = 5377.9707 1-4 NB = 1788.7904 1-4 EEL = 24431.6563 VDWAALS = 52857.4316 EELEC = -485796.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 265734.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318104.8117 EKtot = 78321.3575 EPtot = -396426.1692 BOND = 1411.1479 ANGLE = 3703.9022 DIHED = 5374.2897 1-4 NB = 1770.7434 1-4 EEL = 24388.8507 VDWAALS = 52339.9934 EELEC = -485415.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 265735.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318103.4384 EKtot = 78172.9700 EPtot = -396276.4083 BOND = 1406.4479 ANGLE = 3698.6455 DIHED = 5384.0614 1-4 NB = 1793.5080 1-4 EEL = 24482.4009 VDWAALS = 53200.4667 EELEC = -486241.9387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 265736.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318102.8107 EKtot = 78174.1172 EPtot = -396276.9280 BOND = 1404.7309 ANGLE = 3754.6144 DIHED = 5388.2719 1-4 NB = 1806.0592 1-4 EEL = 24471.8950 VDWAALS = 53121.9454 EELEC = -486224.4448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 265737.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318101.5816 EKtot = 77993.4930 EPtot = -396095.0746 BOND = 1399.7841 ANGLE = 3785.7757 DIHED = 5408.4479 1-4 NB = 1784.5800 1-4 EEL = 24422.9445 VDWAALS = 52648.6359 EELEC = -485545.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 265738.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318102.8673 EKtot = 78131.8592 EPtot = -396234.7265 BOND = 1384.4106 ANGLE = 3737.7089 DIHED = 5390.0311 1-4 NB = 1765.4051 1-4 EEL = 24393.2708 VDWAALS = 52721.2620 EELEC = -485626.8149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9639E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 265739.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318103.4493 EKtot = 77741.5250 EPtot = -395844.9743 BOND = 1404.3654 ANGLE = 3692.6684 DIHED = 5431.2232 1-4 NB = 1792.6427 1-4 EEL = 24413.9495 VDWAALS = 52309.1836 EELEC = -484889.0071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 265740.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318102.8264 EKtot = 78007.3212 EPtot = -396110.1476 BOND = 1420.2273 ANGLE = 3705.2928 DIHED = 5397.6442 1-4 NB = 1764.4891 1-4 EEL = 24436.6722 VDWAALS = 52580.3322 EELEC = -485414.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 265741.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318102.4330 EKtot = 77901.3192 EPtot = -396003.7522 BOND = 1388.1570 ANGLE = 3745.2286 DIHED = 5382.0217 1-4 NB = 1791.0109 1-4 EEL = 24394.4362 VDWAALS = 51886.4825 EELEC = -484591.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 265742.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318102.8403 EKtot = 78133.2294 EPtot = -396236.0697 BOND = 1405.5886 ANGLE = 3740.6451 DIHED = 5356.5431 1-4 NB = 1784.0926 1-4 EEL = 24418.0453 VDWAALS = 52317.7380 EELEC = -485258.7225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 265743.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318103.6434 EKtot = 78253.5104 EPtot = -396357.1539 BOND = 1367.1432 ANGLE = 3732.6867 DIHED = 5422.6188 1-4 NB = 1793.1123 1-4 EEL = 24420.2622 VDWAALS = 52623.1684 EELEC = -485716.1454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 265744.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318102.4614 EKtot = 77922.9850 EPtot = -396025.4464 BOND = 1395.2027 ANGLE = 3686.3145 DIHED = 5367.4394 1-4 NB = 1802.5728 1-4 EEL = 24434.0677 VDWAALS = 52107.3232 EELEC = -484818.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 265745.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318103.2584 EKtot = 78373.5017 EPtot = -396476.7601 BOND = 1341.4451 ANGLE = 3805.7727 DIHED = 5362.3926 1-4 NB = 1767.3314 1-4 EEL = 24359.5360 VDWAALS = 51789.6029 EELEC = -484902.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 265746.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318102.3974 EKtot = 78144.0269 EPtot = -396246.4243 BOND = 1373.8835 ANGLE = 3701.8230 DIHED = 5372.3524 1-4 NB = 1803.9749 1-4 EEL = 24402.4489 VDWAALS = 52643.5579 EELEC = -485544.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 265747.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318102.6026 EKtot = 78107.0693 EPtot = -396209.6720 BOND = 1379.7095 ANGLE = 3750.6350 DIHED = 5413.2956 1-4 NB = 1782.8641 1-4 EEL = 24381.3583 VDWAALS = 52722.8911 EELEC = -485640.4256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 265748.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318102.7776 EKtot = 78030.0418 EPtot = -396132.8193 BOND = 1359.2247 ANGLE = 3715.8058 DIHED = 5391.2384 1-4 NB = 1821.0238 1-4 EEL = 24407.9422 VDWAALS = 52396.6781 EELEC = -485224.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 265749.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318104.0995 EKtot = 78294.6710 EPtot = -396398.7705 BOND = 1415.0960 ANGLE = 3743.9110 DIHED = 5377.9239 1-4 NB = 1791.2021 1-4 EEL = 24377.7463 VDWAALS = 52121.4785 EELEC = -485226.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 265750.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318106.3682 EKtot = 78295.3642 EPtot = -396401.7324 BOND = 1334.3921 ANGLE = 3653.3834 DIHED = 5413.3978 1-4 NB = 1811.0551 1-4 EEL = 24428.9160 VDWAALS = 52905.1870 EELEC = -485948.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 265751.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318103.2909 EKtot = 77973.8869 EPtot = -396077.1778 BOND = 1430.1751 ANGLE = 3693.2718 DIHED = 5416.2660 1-4 NB = 1775.2468 1-4 EEL = 24403.3249 VDWAALS = 52513.9125 EELEC = -485309.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 265752.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318103.0833 EKtot = 78092.9504 EPtot = -396196.0337 BOND = 1459.2448 ANGLE = 3664.8076 DIHED = 5377.5842 1-4 NB = 1782.2228 1-4 EEL = 24405.3487 VDWAALS = 52340.6907 EELEC = -485225.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 265753.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318102.4706 EKtot = 78032.5053 EPtot = -396134.9759 BOND = 1405.1786 ANGLE = 3659.9434 DIHED = 5387.6275 1-4 NB = 1774.0296 1-4 EEL = 24406.5115 VDWAALS = 51961.5918 EELEC = -484729.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 265754.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318104.8249 EKtot = 78155.4412 EPtot = -396260.2661 BOND = 1396.4058 ANGLE = 3649.5631 DIHED = 5342.9135 1-4 NB = 1786.7621 1-4 EEL = 24490.7178 VDWAALS = 52762.7388 EELEC = -485689.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 265755.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318101.4775 EKtot = 77925.7166 EPtot = -396027.1942 BOND = 1422.8729 ANGLE = 3680.8192 DIHED = 5397.4000 1-4 NB = 1801.0868 1-4 EEL = 24405.0852 VDWAALS = 51910.1222 EELEC = -484644.5806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 265756.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318103.4756 EKtot = 78212.2558 EPtot = -396315.7314 BOND = 1356.1524 ANGLE = 3725.0569 DIHED = 5372.1484 1-4 NB = 1811.1671 1-4 EEL = 24457.1178 VDWAALS = 52324.5397 EELEC = -485361.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 265757.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318103.0211 EKtot = 78187.3830 EPtot = -396290.4041 BOND = 1457.8041 ANGLE = 3725.4208 DIHED = 5389.2006 1-4 NB = 1773.7466 1-4 EEL = 24391.9629 VDWAALS = 52759.5400 EELEC = -485788.0791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 265758.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318104.3259 EKtot = 78255.6890 EPtot = -396360.0149 BOND = 1403.4164 ANGLE = 3712.0688 DIHED = 5374.0395 1-4 NB = 1794.1979 1-4 EEL = 24412.3623 VDWAALS = 52961.0992 EELEC = -486017.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 265759.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318102.7090 EKtot = 77986.8891 EPtot = -396089.5981 BOND = 1365.1412 ANGLE = 3752.3599 DIHED = 5370.6357 1-4 NB = 1792.3124 1-4 EEL = 24409.4713 VDWAALS = 52718.4169 EELEC = -485497.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 265760.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318101.9620 EKtot = 78161.3339 EPtot = -396263.2959 BOND = 1384.2493 ANGLE = 3705.9661 DIHED = 5325.0014 1-4 NB = 1808.8232 1-4 EEL = 24368.1351 VDWAALS = 52893.4555 EELEC = -485748.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 265761.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318100.8257 EKtot = 78121.5630 EPtot = -396222.3888 BOND = 1440.9814 ANGLE = 3653.8710 DIHED = 5409.5153 1-4 NB = 1780.8027 1-4 EEL = 24452.8909 VDWAALS = 52953.0779 EELEC = -485913.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 265762.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318103.5358 EKtot = 78332.5332 EPtot = -396436.0690 BOND = 1411.9200 ANGLE = 3732.4314 DIHED = 5385.4576 1-4 NB = 1774.0580 1-4 EEL = 24396.2576 VDWAALS = 52589.8734 EELEC = -485726.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 265763.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318101.9714 EKtot = 78027.9621 EPtot = -396129.9334 BOND = 1355.1098 ANGLE = 3750.5273 DIHED = 5407.6642 1-4 NB = 1752.7736 1-4 EEL = 24409.4224 VDWAALS = 52270.9137 EELEC = -485076.3444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 265764.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318102.0742 EKtot = 77901.1036 EPtot = -396003.1778 BOND = 1392.8110 ANGLE = 3714.6634 DIHED = 5434.3181 1-4 NB = 1804.1253 1-4 EEL = 24380.0840 VDWAALS = 52087.6434 EELEC = -484816.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9044E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 265765.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318104.7564 EKtot = 78393.4621 EPtot = -396498.2185 BOND = 1368.7166 ANGLE = 3721.8871 DIHED = 5416.8953 1-4 NB = 1777.0145 1-4 EEL = 24386.4830 VDWAALS = 52160.9389 EELEC = -485330.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 265766.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318104.0213 EKtot = 78119.8775 EPtot = -396223.8988 BOND = 1421.2403 ANGLE = 3688.0599 DIHED = 5380.8241 1-4 NB = 1756.9960 1-4 EEL = 24392.3475 VDWAALS = 52583.1818 EELEC = -485446.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 265767.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318102.2684 EKtot = 77905.0356 EPtot = -396007.3040 BOND = 1369.8637 ANGLE = 3701.3244 DIHED = 5436.2279 1-4 NB = 1811.1599 1-4 EEL = 24441.0252 VDWAALS = 52478.4213 EELEC = -485245.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 265768.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318101.7488 EKtot = 78196.2106 EPtot = -396297.9594 BOND = 1442.0265 ANGLE = 3726.7240 DIHED = 5407.9707 1-4 NB = 1765.3489 1-4 EEL = 24329.7912 VDWAALS = 52093.3147 EELEC = -485063.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 265769.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318104.0963 EKtot = 78365.1781 EPtot = -396469.2744 BOND = 1400.5191 ANGLE = 3696.4640 DIHED = 5415.9173 1-4 NB = 1811.6223 1-4 EEL = 24460.0105 VDWAALS = 52870.3285 EELEC = -486124.1361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 265770.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318103.1532 EKtot = 77768.3053 EPtot = -395871.4585 BOND = 1386.5132 ANGLE = 3769.2348 DIHED = 5367.6749 1-4 NB = 1779.4075 1-4 EEL = 24395.4410 VDWAALS = 52807.9550 EELEC = -485377.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 265771.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318102.8762 EKtot = 78211.5352 EPtot = -396314.4114 BOND = 1372.4146 ANGLE = 3715.9161 DIHED = 5369.2099 1-4 NB = 1808.6065 1-4 EEL = 24362.1552 VDWAALS = 52090.0858 EELEC = -485032.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 265772.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318103.5693 EKtot = 78307.5493 EPtot = -396411.1186 BOND = 1428.4042 ANGLE = 3690.2078 DIHED = 5365.6656 1-4 NB = 1804.2394 1-4 EEL = 24344.2885 VDWAALS = 52751.3868 EELEC = -485795.3109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 265773.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318102.2631 EKtot = 78275.6606 EPtot = -396377.9238 BOND = 1413.6724 ANGLE = 3742.3214 DIHED = 5440.5322 1-4 NB = 1796.3569 1-4 EEL = 24342.7203 VDWAALS = 52695.0540 EELEC = -485808.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 265774.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318102.0509 EKtot = 78097.4938 EPtot = -396199.5447 BOND = 1386.9899 ANGLE = 3852.4869 DIHED = 5390.5525 1-4 NB = 1777.7802 1-4 EEL = 24360.4130 VDWAALS = 52742.3263 EELEC = -485710.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 265775.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318103.3113 EKtot = 77883.2589 EPtot = -395986.5701 BOND = 1387.8891 ANGLE = 3707.5150 DIHED = 5410.8515 1-4 NB = 1789.2982 1-4 EEL = 24377.8123 VDWAALS = 51655.8277 EELEC = -484315.7639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 265776.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318102.1988 EKtot = 78123.6837 EPtot = -396225.8824 BOND = 1393.8438 ANGLE = 3799.1266 DIHED = 5409.4064 1-4 NB = 1783.5638 1-4 EEL = 24407.4815 VDWAALS = 52218.3768 EELEC = -485237.6814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 265777.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318101.9823 EKtot = 78421.4561 EPtot = -396523.4384 BOND = 1411.6010 ANGLE = 3668.9010 DIHED = 5428.4673 1-4 NB = 1774.2184 1-4 EEL = 24436.4268 VDWAALS = 52489.6161 EELEC = -485732.6689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 265778.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318101.5452 EKtot = 78156.7524 EPtot = -396258.2976 BOND = 1434.0239 ANGLE = 3826.3587 DIHED = 5383.0328 1-4 NB = 1781.8640 1-4 EEL = 24383.2074 VDWAALS = 52883.3703 EELEC = -485950.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 265779.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318103.2954 EKtot = 78156.9112 EPtot = -396260.2066 BOND = 1412.4222 ANGLE = 3721.5710 DIHED = 5439.0711 1-4 NB = 1782.0946 1-4 EEL = 24436.6216 VDWAALS = 52627.9431 EELEC = -485679.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 265780.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318101.7048 EKtot = 78013.0640 EPtot = -396114.7688 BOND = 1429.5139 ANGLE = 3676.3598 DIHED = 5379.4486 1-4 NB = 1825.1765 1-4 EEL = 24471.5439 VDWAALS = 52608.1117 EELEC = -485504.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 265781.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318104.2039 EKtot = 78336.9258 EPtot = -396441.1297 BOND = 1393.0423 ANGLE = 3708.5611 DIHED = 5406.1688 1-4 NB = 1821.2028 1-4 EEL = 24415.9809 VDWAALS = 51918.4029 EELEC = -485104.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 265782.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318104.0214 EKtot = 78114.2796 EPtot = -396218.3010 BOND = 1399.9515 ANGLE = 3738.9720 DIHED = 5404.6624 1-4 NB = 1798.1582 1-4 EEL = 24348.2297 VDWAALS = 52461.6372 EELEC = -485369.9120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 265783.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318103.1101 EKtot = 78023.0936 EPtot = -396126.2037 BOND = 1417.2218 ANGLE = 3829.0398 DIHED = 5373.3176 1-4 NB = 1772.4431 1-4 EEL = 24350.6036 VDWAALS = 51934.4584 EELEC = -484803.2879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 265784.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318101.2350 EKtot = 78078.1097 EPtot = -396179.3447 BOND = 1390.5729 ANGLE = 3761.4426 DIHED = 5425.5252 1-4 NB = 1765.5716 1-4 EEL = 24449.7333 VDWAALS = 52332.8501 EELEC = -485305.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 265785.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318103.5047 EKtot = 77957.8960 EPtot = -396061.4007 BOND = 1377.9529 ANGLE = 3771.6968 DIHED = 5386.5415 1-4 NB = 1818.7158 1-4 EEL = 24412.8173 VDWAALS = 52166.4308 EELEC = -484995.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 265786.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318101.1786 EKtot = 77736.3376 EPtot = -395837.5162 BOND = 1392.6962 ANGLE = 3709.9927 DIHED = 5425.3457 1-4 NB = 1791.1132 1-4 EEL = 24424.9950 VDWAALS = 52231.5865 EELEC = -484813.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 265787.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318103.7026 EKtot = 78245.0208 EPtot = -396348.7234 BOND = 1455.9502 ANGLE = 3709.1545 DIHED = 5382.8403 1-4 NB = 1776.7540 1-4 EEL = 24388.7769 VDWAALS = 52642.1293 EELEC = -485704.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 265788.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318101.9561 EKtot = 78083.5989 EPtot = -396185.5550 BOND = 1355.3389 ANGLE = 3699.1846 DIHED = 5426.9455 1-4 NB = 1789.5672 1-4 EEL = 24405.7534 VDWAALS = 52766.0886 EELEC = -485628.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 265789.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318103.6428 EKtot = 78127.4079 EPtot = -396231.0507 BOND = 1356.0383 ANGLE = 3681.4739 DIHED = 5407.3686 1-4 NB = 1769.6608 1-4 EEL = 24467.2580 VDWAALS = 52322.6040 EELEC = -485235.4544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 265790.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318103.3820 EKtot = 78368.5546 EPtot = -396471.9366 BOND = 1365.4997 ANGLE = 3711.3451 DIHED = 5389.1705 1-4 NB = 1773.4583 1-4 EEL = 24428.5760 VDWAALS = 52782.7031 EELEC = -485922.6894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 265791.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318104.2974 EKtot = 78137.0295 EPtot = -396241.3269 BOND = 1356.7112 ANGLE = 3663.3977 DIHED = 5393.5528 1-4 NB = 1810.6612 1-4 EEL = 24447.1817 VDWAALS = 51973.5554 EELEC = -484886.3869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 265792.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318102.9728 EKtot = 78082.7580 EPtot = -396185.7308 BOND = 1437.9088 ANGLE = 3728.1460 DIHED = 5394.0500 1-4 NB = 1772.1682 1-4 EEL = 24332.0316 VDWAALS = 52124.7270 EELEC = -484974.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 265793.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318105.0481 EKtot = 78407.5080 EPtot = -396512.5561 BOND = 1337.9075 ANGLE = 3704.7219 DIHED = 5423.1609 1-4 NB = 1809.6908 1-4 EEL = 24423.3448 VDWAALS = 52641.9002 EELEC = -485853.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 265794.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318102.5388 EKtot = 78059.2173 EPtot = -396161.7561 BOND = 1446.4121 ANGLE = 3772.1204 DIHED = 5458.9324 1-4 NB = 1771.6575 1-4 EEL = 24411.3739 VDWAALS = 52247.5034 EELEC = -485269.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2638E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 265795.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318105.3205 EKtot = 78254.7685 EPtot = -396360.0889 BOND = 1347.4819 ANGLE = 3666.0408 DIHED = 5385.0886 1-4 NB = 1792.2616 1-4 EEL = 24420.5778 VDWAALS = 52989.1295 EELEC = -485960.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 265796.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318104.0542 EKtot = 77973.7859 EPtot = -396077.8400 BOND = 1407.5436 ANGLE = 3763.2789 DIHED = 5377.4547 1-4 NB = 1804.6336 1-4 EEL = 24364.8014 VDWAALS = 52955.6429 EELEC = -485751.1952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 265797.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318102.5810 EKtot = 78119.7848 EPtot = -396222.3658 BOND = 1372.1271 ANGLE = 3753.4423 DIHED = 5434.3119 1-4 NB = 1758.0136 1-4 EEL = 24390.3595 VDWAALS = 52948.9458 EELEC = -485879.5660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 265798.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318102.3227 EKtot = 78043.3989 EPtot = -396145.7215 BOND = 1338.3801 ANGLE = 3703.2914 DIHED = 5402.7973 1-4 NB = 1808.7498 1-4 EEL = 24419.5712 VDWAALS = 52322.9744 EELEC = -485141.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 265799.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318100.5306 EKtot = 77925.3495 EPtot = -396025.8801 BOND = 1398.1557 ANGLE = 3712.9290 DIHED = 5426.0272 1-4 NB = 1799.7197 1-4 EEL = 24375.3812 VDWAALS = 52352.1635 EELEC = -485090.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 265800.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318102.2885 EKtot = 77763.9561 EPtot = -395866.2445 BOND = 1425.0248 ANGLE = 3641.5403 DIHED = 5402.8005 1-4 NB = 1778.9729 1-4 EEL = 24395.1283 VDWAALS = 52316.0903 EELEC = -484825.8016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 265800.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318103.8031 EKtot = 78123.8822 EPtot = -396227.6853 BOND = 1394.5854 ANGLE = 3715.3271 DIHED = 5387.7961 1-4 NB = 1788.3115 1-4 EEL = 24382.3014 VDWAALS = 52441.6962 EELEC = -485337.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7765E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 265800.000 TEMP(K) = 0.66 PRESS = 0.0 Etot = 1.0189 EKtot = 171.8088 EPtot = 172.1786 BOND = 30.6179 ANGLE = 47.3629 DIHED = 25.7493 1-4 NB = 18.3334 1-4 EEL = 47.0960 VDWAALS = 294.1867 EELEC = 361.3402 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1416 Ewald error estimate: 0.4293E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9283.62 31.25 | Nonbond 19711.91 66.36 | Bond 3.49 0.01 | Angle 27.73 0.09 | Dihedral 110.67 0.37 | Shake 150.20 0.51 | RunMD 416.86 1.40 | Other 1.28 0.00 | ------------------------------ | Total 29705.75 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 893.07 3.01 | Build List 921.00 3.10 | --------------------------------- | Total 1814.07 6.11 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11364.32 38.26 | Exclude Masked 234.61 0.79 | Other 1238.54 4.17 | --------------------------------- | Total 12837.47 43.22 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 366.71 1.23 | Grid Charges 295.96 1.00 | Scalar Sum 1308.22 4.40 | Gradient Sum 470.47 1.58 | FFT 2562.70 8.63 | --------------------------------- | Total 5004.06 16.85 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.18 0.16 | Image Reassign 9.56 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 55.81 0.19 | Master Setup CPU time: 1.01 seconds | Master NonSetup CPU time: 31145.77 seconds | Master Total CPU time: 31146.77 seconds 8.65 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31273 seconds | Master Total wall time: 31274 seconds 8.69 hours