------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/19/2008 at 13:22:42 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod251.out | INPCRD: 123_1SVT_chainA_apo_prod250.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod251.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod251.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 =246800.000 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) = 246801.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318119.2589 EKtot = 78145.8500 EPtot = -396265.1089 BOND = 1394.9260 ANGLE = 3743.8575 DIHED = 5393.0507 1-4 NB = 1763.4699 1-4 EEL = 24377.6539 VDWAALS = 52151.1839 EELEC = -485089.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 246802.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318121.1287 EKtot = 78145.3672 EPtot = -396266.4959 BOND = 1396.2999 ANGLE = 3673.8393 DIHED = 5386.6270 1-4 NB = 1796.0969 1-4 EEL = 24442.9491 VDWAALS = 52648.8300 EELEC = -485611.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 246803.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318120.8713 EKtot = 78086.7106 EPtot = -396207.5819 BOND = 1450.3071 ANGLE = 3719.6798 DIHED = 5356.2950 1-4 NB = 1775.9253 1-4 EEL = 24373.2699 VDWAALS = 52458.1262 EELEC = -485341.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 246804.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318123.0232 EKtot = 78239.8816 EPtot = -396362.9048 BOND = 1385.7789 ANGLE = 3683.1934 DIHED = 5359.0418 1-4 NB = 1768.9159 1-4 EEL = 24361.3199 VDWAALS = 52326.5874 EELEC = -485247.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 246805.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318122.9448 EKtot = 78134.9445 EPtot = -396257.8894 BOND = 1396.0278 ANGLE = 3724.9621 DIHED = 5432.4035 1-4 NB = 1786.8859 1-4 EEL = 24396.6855 VDWAALS = 52024.0750 EELEC = -485018.9291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 246806.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318119.7283 EKtot = 77938.2207 EPtot = -396057.9490 BOND = 1387.1682 ANGLE = 3740.4328 DIHED = 5368.2307 1-4 NB = 1790.6057 1-4 EEL = 24387.6102 VDWAALS = 52671.7441 EELEC = -485403.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 246807.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318122.7830 EKtot = 77839.6666 EPtot = -395962.4496 BOND = 1402.5392 ANGLE = 3696.5909 DIHED = 5387.0297 1-4 NB = 1789.2966 1-4 EEL = 24389.4799 VDWAALS = 52228.7303 EELEC = -484856.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 246808.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318120.6543 EKtot = 77925.8692 EPtot = -396046.5235 BOND = 1414.0860 ANGLE = 3612.1686 DIHED = 5383.0065 1-4 NB = 1802.3822 1-4 EEL = 24405.9041 VDWAALS = 52322.1231 EELEC = -484986.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 246809.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318120.4493 EKtot = 77910.9577 EPtot = -396031.4070 BOND = 1380.8694 ANGLE = 3790.9467 DIHED = 5398.8645 1-4 NB = 1823.7145 1-4 EEL = 24382.9082 VDWAALS = 52799.1519 EELEC = -485607.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 246810.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318120.0299 EKtot = 78373.5315 EPtot = -396493.5614 BOND = 1404.1648 ANGLE = 3698.5067 DIHED = 5378.9866 1-4 NB = 1796.6665 1-4 EEL = 24414.8097 VDWAALS = 52457.5811 EELEC = -485644.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 246811.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318120.8621 EKtot = 78237.5592 EPtot = -396358.4213 BOND = 1419.3394 ANGLE = 3718.7963 DIHED = 5371.7448 1-4 NB = 1795.5418 1-4 EEL = 24380.2854 VDWAALS = 52319.6514 EELEC = -485363.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 246812.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318121.3279 EKtot = 78202.0363 EPtot = -396323.3642 BOND = 1392.3416 ANGLE = 3669.8248 DIHED = 5349.4007 1-4 NB = 1813.3230 1-4 EEL = 24438.2787 VDWAALS = 51964.7655 EELEC = -484951.2986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 246813.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318120.8205 EKtot = 78126.9465 EPtot = -396247.7670 BOND = 1387.1555 ANGLE = 3720.0461 DIHED = 5410.0703 1-4 NB = 1781.7870 1-4 EEL = 24379.0209 VDWAALS = 52133.0280 EELEC = -485058.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 246814.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318120.4571 EKtot = 78015.1321 EPtot = -396135.5892 BOND = 1404.1511 ANGLE = 3741.8922 DIHED = 5400.4361 1-4 NB = 1758.8359 1-4 EEL = 24346.8949 VDWAALS = 52405.5251 EELEC = -485193.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 246815.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318120.7259 EKtot = 77885.9282 EPtot = -396006.6541 BOND = 1445.9168 ANGLE = 3696.8562 DIHED = 5449.6386 1-4 NB = 1754.2364 1-4 EEL = 24371.0147 VDWAALS = 52938.0710 EELEC = -485662.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 246816.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318120.9725 EKtot = 78187.5767 EPtot = -396308.5492 BOND = 1405.5914 ANGLE = 3697.3534 DIHED = 5351.1481 1-4 NB = 1765.8072 1-4 EEL = 24356.6389 VDWAALS = 52536.1770 EELEC = -485421.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 246817.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318121.8742 EKtot = 78242.7506 EPtot = -396364.6248 BOND = 1396.4165 ANGLE = 3721.4270 DIHED = 5347.3510 1-4 NB = 1761.7831 1-4 EEL = 24402.2491 VDWAALS = 52208.4607 EELEC = -485202.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 246818.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318121.6805 EKtot = 77979.6616 EPtot = -396101.3421 BOND = 1401.7282 ANGLE = 3678.1209 DIHED = 5367.2558 1-4 NB = 1781.2938 1-4 EEL = 24355.8852 VDWAALS = 52602.6189 EELEC = -485288.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 246819.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318122.1221 EKtot = 77962.1248 EPtot = -396084.2469 BOND = 1359.1056 ANGLE = 3741.2673 DIHED = 5384.7077 1-4 NB = 1771.2096 1-4 EEL = 24350.6151 VDWAALS = 52655.5628 EELEC = -485346.7150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 246820.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318121.5812 EKtot = 78148.5067 EPtot = -396270.0879 BOND = 1403.7330 ANGLE = 3744.6921 DIHED = 5364.2522 1-4 NB = 1791.1345 1-4 EEL = 24361.1407 VDWAALS = 52228.2425 EELEC = -485163.2829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 246821.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318122.0615 EKtot = 78059.6533 EPtot = -396181.7148 BOND = 1396.0604 ANGLE = 3664.0283 DIHED = 5385.6213 1-4 NB = 1796.0679 1-4 EEL = 24352.2462 VDWAALS = 52738.1749 EELEC = -485513.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 246822.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318122.9808 EKtot = 78286.7335 EPtot = -396409.7143 BOND = 1355.7707 ANGLE = 3735.5815 DIHED = 5371.3090 1-4 NB = 1743.7751 1-4 EEL = 24310.5882 VDWAALS = 52244.2471 EELEC = -485170.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 246823.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318121.6739 EKtot = 78103.8218 EPtot = -396225.4957 BOND = 1379.2971 ANGLE = 3652.3557 DIHED = 5386.4625 1-4 NB = 1811.6423 1-4 EEL = 24435.4492 VDWAALS = 52301.2102 EELEC = -485191.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 246824.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318121.2878 EKtot = 78014.4417 EPtot = -396135.7295 BOND = 1387.1683 ANGLE = 3627.1127 DIHED = 5360.6060 1-4 NB = 1789.5651 1-4 EEL = 24430.6457 VDWAALS = 52394.6931 EELEC = -485125.5204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 246825.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318122.8437 EKtot = 78207.4040 EPtot = -396330.2477 BOND = 1353.7549 ANGLE = 3629.2496 DIHED = 5375.1503 1-4 NB = 1787.7802 1-4 EEL = 24368.7777 VDWAALS = 52091.3557 EELEC = -484936.3161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 246826.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318121.5524 EKtot = 77894.8274 EPtot = -396016.3798 BOND = 1401.9384 ANGLE = 3703.1224 DIHED = 5391.7047 1-4 NB = 1786.0054 1-4 EEL = 24365.8469 VDWAALS = 52546.5153 EELEC = -485211.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 246827.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.6613 EKtot = 78021.2910 EPtot = -396141.9522 BOND = 1362.5856 ANGLE = 3786.6662 DIHED = 5377.3241 1-4 NB = 1762.6491 1-4 EEL = 24328.5333 VDWAALS = 52922.5342 EELEC = -485682.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 246828.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318120.8660 EKtot = 78267.8644 EPtot = -396388.7304 BOND = 1381.6915 ANGLE = 3653.1513 DIHED = 5334.5255 1-4 NB = 1782.0309 1-4 EEL = 24485.8956 VDWAALS = 52429.1543 EELEC = -485455.1793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 246829.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.4658 EKtot = 78021.6936 EPtot = -396142.1594 BOND = 1425.4487 ANGLE = 3710.4191 DIHED = 5368.7003 1-4 NB = 1780.0376 1-4 EEL = 24405.2993 VDWAALS = 51967.5960 EELEC = -484799.6605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 246830.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318120.7295 EKtot = 77840.7257 EPtot = -395961.4552 BOND = 1351.2623 ANGLE = 3688.0710 DIHED = 5404.2144 1-4 NB = 1775.3583 1-4 EEL = 24430.6830 VDWAALS = 52251.3574 EELEC = -484862.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 246831.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318120.3965 EKtot = 78213.7729 EPtot = -396334.1694 BOND = 1353.5189 ANGLE = 3743.8813 DIHED = 5368.5242 1-4 NB = 1790.6392 1-4 EEL = 24477.4842 VDWAALS = 52779.9187 EELEC = -485848.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 246832.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318122.8963 EKtot = 78196.3550 EPtot = -396319.2512 BOND = 1359.4571 ANGLE = 3677.6594 DIHED = 5417.9870 1-4 NB = 1799.2394 1-4 EEL = 24431.7314 VDWAALS = 52535.2928 EELEC = -485540.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 246833.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318121.6141 EKtot = 78162.7407 EPtot = -396284.3548 BOND = 1432.8524 ANGLE = 3570.4948 DIHED = 5349.5704 1-4 NB = 1796.6948 1-4 EEL = 24445.7952 VDWAALS = 52148.2253 EELEC = -485027.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 246834.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318120.8119 EKtot = 78303.7075 EPtot = -396424.5195 BOND = 1326.4316 ANGLE = 3692.3880 DIHED = 5390.8957 1-4 NB = 1791.8813 1-4 EEL = 24386.1242 VDWAALS = 52142.4830 EELEC = -485154.7233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 246835.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318119.9580 EKtot = 77862.1372 EPtot = -395982.0952 BOND = 1332.0112 ANGLE = 3690.1775 DIHED = 5385.7101 1-4 NB = 1818.1814 1-4 EEL = 24431.6769 VDWAALS = 51754.4908 EELEC = -484394.3432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 246836.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318121.2904 EKtot = 77886.8700 EPtot = -396008.1604 BOND = 1353.3738 ANGLE = 3762.6211 DIHED = 5383.9634 1-4 NB = 1799.8326 1-4 EEL = 24369.5885 VDWAALS = 52290.4344 EELEC = -484967.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 246837.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318119.7650 EKtot = 78099.2858 EPtot = -396219.0508 BOND = 1393.6627 ANGLE = 3705.4045 DIHED = 5363.4375 1-4 NB = 1775.8633 1-4 EEL = 24400.2600 VDWAALS = 52772.2031 EELEC = -485629.8819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 246838.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318120.9119 EKtot = 77826.0249 EPtot = -395946.9368 BOND = 1425.3661 ANGLE = 3702.2283 DIHED = 5382.0002 1-4 NB = 1800.2526 1-4 EEL = 24399.8132 VDWAALS = 52401.2698 EELEC = -485057.8669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5601E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 246839.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318120.2397 EKtot = 78024.6207 EPtot = -396144.8605 BOND = 1365.7338 ANGLE = 3706.6416 DIHED = 5353.8310 1-4 NB = 1809.4342 1-4 EEL = 24437.3553 VDWAALS = 52708.1863 EELEC = -485526.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 246840.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318119.1710 EKtot = 78021.7522 EPtot = -396140.9232 BOND = 1404.8591 ANGLE = 3675.9726 DIHED = 5357.0096 1-4 NB = 1781.7198 1-4 EEL = 24404.6526 VDWAALS = 52141.4449 EELEC = -484906.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 246841.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318121.2740 EKtot = 77997.7690 EPtot = -396119.0430 BOND = 1383.1848 ANGLE = 3699.3039 DIHED = 5404.0739 1-4 NB = 1803.8383 1-4 EEL = 24427.8519 VDWAALS = 52265.9665 EELEC = -485103.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 246842.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318121.6714 EKtot = 78166.6957 EPtot = -396288.3671 BOND = 1362.3792 ANGLE = 3710.1694 DIHED = 5350.7228 1-4 NB = 1805.5556 1-4 EEL = 24417.5890 VDWAALS = 52529.5820 EELEC = -485464.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 246843.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318121.4893 EKtot = 78262.9898 EPtot = -396384.4791 BOND = 1406.8820 ANGLE = 3635.6879 DIHED = 5386.0606 1-4 NB = 1773.2567 1-4 EEL = 24370.2706 VDWAALS = 51656.0203 EELEC = -484612.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 246844.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318120.6204 EKtot = 77931.5261 EPtot = -396052.1465 BOND = 1393.4547 ANGLE = 3680.1451 DIHED = 5391.7040 1-4 NB = 1811.1090 1-4 EEL = 24430.5113 VDWAALS = 52035.5991 EELEC = -484794.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 246845.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318121.7910 EKtot = 77919.0511 EPtot = -396040.8421 BOND = 1402.9985 ANGLE = 3680.4291 DIHED = 5359.3400 1-4 NB = 1802.9104 1-4 EEL = 24453.7698 VDWAALS = 52814.9197 EELEC = -485555.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 246846.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318119.2966 EKtot = 77884.3437 EPtot = -396003.6402 BOND = 1422.2478 ANGLE = 3741.1739 DIHED = 5376.6025 1-4 NB = 1813.8325 1-4 EEL = 24427.6347 VDWAALS = 52219.4459 EELEC = -485004.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 246847.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318121.4588 EKtot = 78017.5738 EPtot = -396139.0326 BOND = 1415.1018 ANGLE = 3723.1443 DIHED = 5402.6417 1-4 NB = 1777.5997 1-4 EEL = 24365.4689 VDWAALS = 52250.1836 EELEC = -485073.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 246848.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318121.7809 EKtot = 78398.5831 EPtot = -396520.3640 BOND = 1376.3515 ANGLE = 3668.7417 DIHED = 5369.1786 1-4 NB = 1808.4524 1-4 EEL = 24332.9221 VDWAALS = 52518.5685 EELEC = -485594.5788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 246849.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318121.5455 EKtot = 78086.3448 EPtot = -396207.8903 BOND = 1420.1015 ANGLE = 3713.3867 DIHED = 5366.5817 1-4 NB = 1767.1569 1-4 EEL = 24398.4399 VDWAALS = 52207.9648 EELEC = -485081.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 246850.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318120.1876 EKtot = 78276.8161 EPtot = -396397.0037 BOND = 1402.3194 ANGLE = 3684.3631 DIHED = 5368.0185 1-4 NB = 1784.1295 1-4 EEL = 24426.3709 VDWAALS = 53152.0489 EELEC = -486214.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 246851.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318120.7555 EKtot = 77876.3990 EPtot = -395997.1545 BOND = 1361.0449 ANGLE = 3708.3101 DIHED = 5325.3152 1-4 NB = 1780.7394 1-4 EEL = 24364.4300 VDWAALS = 51661.0186 EELEC = -484198.0127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 246852.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318121.9661 EKtot = 77974.8190 EPtot = -396096.7850 BOND = 1369.5263 ANGLE = 3734.9511 DIHED = 5381.7450 1-4 NB = 1801.5106 1-4 EEL = 24425.3117 VDWAALS = 52632.6195 EELEC = -485442.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 246853.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318119.2665 EKtot = 77848.0219 EPtot = -395967.2884 BOND = 1383.3504 ANGLE = 3690.9569 DIHED = 5372.5400 1-4 NB = 1785.3682 1-4 EEL = 24353.0987 VDWAALS = 51942.2275 EELEC = -484494.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 246854.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318120.0619 EKtot = 78261.0142 EPtot = -396381.0761 BOND = 1357.8844 ANGLE = 3720.5090 DIHED = 5381.4219 1-4 NB = 1793.1184 1-4 EEL = 24373.7560 VDWAALS = 52219.4892 EELEC = -485227.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 246855.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318121.7929 EKtot = 78161.7585 EPtot = -396283.5514 BOND = 1494.6598 ANGLE = 3569.9957 DIHED = 5364.9998 1-4 NB = 1764.7156 1-4 EEL = 24397.2631 VDWAALS = 52744.7152 EELEC = -485619.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9233E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 246856.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318120.8191 EKtot = 77978.5983 EPtot = -396099.4174 BOND = 1375.4598 ANGLE = 3694.4789 DIHED = 5360.2874 1-4 NB = 1782.3410 1-4 EEL = 24453.3107 VDWAALS = 52580.3686 EELEC = -485345.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 246857.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318121.9808 EKtot = 78344.1235 EPtot = -396466.1043 BOND = 1292.3769 ANGLE = 3690.9986 DIHED = 5381.0605 1-4 NB = 1806.2565 1-4 EEL = 24468.3658 VDWAALS = 52127.7598 EELEC = -485232.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 246858.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318121.7090 EKtot = 78201.8872 EPtot = -396323.5962 BOND = 1372.4510 ANGLE = 3674.2794 DIHED = 5386.4153 1-4 NB = 1801.2925 1-4 EEL = 24449.7063 VDWAALS = 52497.3141 EELEC = -485505.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 246859.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318121.2743 EKtot = 77855.2887 EPtot = -395976.5630 BOND = 1441.6412 ANGLE = 3683.2237 DIHED = 5375.5974 1-4 NB = 1818.8046 1-4 EEL = 24529.0211 VDWAALS = 53008.2824 EELEC = -485833.1335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 246860.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318121.0810 EKtot = 78304.3820 EPtot = -396425.4631 BOND = 1420.3099 ANGLE = 3756.8038 DIHED = 5374.1139 1-4 NB = 1771.6645 1-4 EEL = 24296.3910 VDWAALS = 52619.6803 EELEC = -485664.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 246861.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318121.4754 EKtot = 78062.9730 EPtot = -396184.4484 BOND = 1384.8037 ANGLE = 3721.3309 DIHED = 5396.9658 1-4 NB = 1775.7688 1-4 EEL = 24408.8044 VDWAALS = 52099.5762 EELEC = -484971.6981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 246862.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318119.6228 EKtot = 77853.7083 EPtot = -395973.3311 BOND = 1412.7763 ANGLE = 3704.5332 DIHED = 5368.8438 1-4 NB = 1774.5971 1-4 EEL = 24443.3427 VDWAALS = 52628.8879 EELEC = -485306.3123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 246863.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318120.5931 EKtot = 78400.7938 EPtot = -396521.3869 BOND = 1383.6795 ANGLE = 3769.6092 DIHED = 5378.2462 1-4 NB = 1781.4794 1-4 EEL = 24353.3923 VDWAALS = 52587.5105 EELEC = -485775.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 246864.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318120.8141 EKtot = 78091.3094 EPtot = -396212.1235 BOND = 1414.2175 ANGLE = 3744.3425 DIHED = 5381.4644 1-4 NB = 1812.6809 1-4 EEL = 24393.1092 VDWAALS = 52752.7896 EELEC = -485710.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 246865.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318121.7537 EKtot = 78278.1840 EPtot = -396399.9377 BOND = 1389.5765 ANGLE = 3763.3782 DIHED = 5350.7756 1-4 NB = 1808.4693 1-4 EEL = 24363.6727 VDWAALS = 52337.7884 EELEC = -485413.5984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 246866.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318121.3834 EKtot = 78103.1010 EPtot = -396224.4844 BOND = 1413.4620 ANGLE = 3740.0548 DIHED = 5367.1273 1-4 NB = 1817.7806 1-4 EEL = 24423.7151 VDWAALS = 52388.8664 EELEC = -485375.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5737E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 246867.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318119.5534 EKtot = 78271.7818 EPtot = -396391.3352 BOND = 1435.6083 ANGLE = 3773.2612 DIHED = 5358.4365 1-4 NB = 1782.8298 1-4 EEL = 24340.2591 VDWAALS = 52848.1127 EELEC = -485929.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 246868.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318121.8930 EKtot = 78270.4518 EPtot = -396392.3448 BOND = 1385.2375 ANGLE = 3761.9899 DIHED = 5334.2100 1-4 NB = 1807.2062 1-4 EEL = 24450.2378 VDWAALS = 52209.3308 EELEC = -485340.5571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 246869.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318122.1828 EKtot = 78056.5853 EPtot = -396178.7682 BOND = 1377.6829 ANGLE = 3712.1134 DIHED = 5356.9216 1-4 NB = 1806.9058 1-4 EEL = 24406.4624 VDWAALS = 52567.9738 EELEC = -485406.8281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 246870.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318120.2915 EKtot = 78144.4399 EPtot = -396264.7314 BOND = 1442.0731 ANGLE = 3789.8032 DIHED = 5380.2859 1-4 NB = 1772.7465 1-4 EEL = 24369.3660 VDWAALS = 52356.4157 EELEC = -485375.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 246871.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318122.2151 EKtot = 78084.7642 EPtot = -396206.9793 BOND = 1399.3348 ANGLE = 3740.5655 DIHED = 5342.2943 1-4 NB = 1804.4506 1-4 EEL = 24333.1601 VDWAALS = 52341.0486 EELEC = -485167.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 246872.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318121.2491 EKtot = 78357.0599 EPtot = -396478.3091 BOND = 1426.5173 ANGLE = 3747.9596 DIHED = 5339.6213 1-4 NB = 1784.1629 1-4 EEL = 24317.0695 VDWAALS = 52798.6304 EELEC = -485892.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 246873.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318121.1990 EKtot = 78116.9672 EPtot = -396238.1661 BOND = 1414.5315 ANGLE = 3844.6684 DIHED = 5401.9274 1-4 NB = 1763.3521 1-4 EEL = 24351.6770 VDWAALS = 52580.3861 EELEC = -485594.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 246874.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318122.2459 EKtot = 77917.9034 EPtot = -396040.1493 BOND = 1348.2120 ANGLE = 3747.4951 DIHED = 5378.7007 1-4 NB = 1770.5304 1-4 EEL = 24392.3546 VDWAALS = 52421.3740 EELEC = -485098.8163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 246875.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318122.2631 EKtot = 78128.6167 EPtot = -396250.8798 BOND = 1450.8952 ANGLE = 3737.4282 DIHED = 5391.0769 1-4 NB = 1781.5819 1-4 EEL = 24369.9362 VDWAALS = 52480.5483 EELEC = -485462.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 246876.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318121.0159 EKtot = 78029.5050 EPtot = -396150.5209 BOND = 1426.7529 ANGLE = 3685.6305 DIHED = 5358.9751 1-4 NB = 1763.6224 1-4 EEL = 24455.8677 VDWAALS = 52291.1053 EELEC = -485132.4748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9215E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 246877.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318122.4340 EKtot = 78387.4817 EPtot = -396509.9157 BOND = 1424.0756 ANGLE = 3651.8584 DIHED = 5333.7555 1-4 NB = 1814.5622 1-4 EEL = 24457.1708 VDWAALS = 52981.4223 EELEC = -486172.7605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 246878.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318120.0881 EKtot = 78284.0525 EPtot = -396404.1406 BOND = 1434.9064 ANGLE = 3789.9329 DIHED = 5411.7906 1-4 NB = 1776.1046 1-4 EEL = 24390.3534 VDWAALS = 52454.0421 EELEC = -485661.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 246879.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318121.4713 EKtot = 78217.1639 EPtot = -396338.6351 BOND = 1380.9429 ANGLE = 3781.3861 DIHED = 5373.6168 1-4 NB = 1804.4207 1-4 EEL = 24402.0288 VDWAALS = 52342.3913 EELEC = -485423.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 246880.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318120.9437 EKtot = 77949.6135 EPtot = -396070.5572 BOND = 1420.5603 ANGLE = 3737.1757 DIHED = 5431.9995 1-4 NB = 1790.3270 1-4 EEL = 24405.1862 VDWAALS = 52454.1255 EELEC = -485309.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 246881.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318119.6176 EKtot = 77975.1778 EPtot = -396094.7954 BOND = 1446.2598 ANGLE = 3722.7175 DIHED = 5406.6461 1-4 NB = 1798.2061 1-4 EEL = 24432.8568 VDWAALS = 52493.6648 EELEC = -485395.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 246882.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318120.9003 EKtot = 78426.1776 EPtot = -396547.0779 BOND = 1388.9679 ANGLE = 3868.6296 DIHED = 5388.4585 1-4 NB = 1771.2495 1-4 EEL = 24332.2090 VDWAALS = 52343.7645 EELEC = -485640.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2596E-09 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 246883.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318121.5400 EKtot = 78137.0514 EPtot = -396258.5914 BOND = 1373.8007 ANGLE = 3739.2340 DIHED = 5400.4844 1-4 NB = 1807.5998 1-4 EEL = 24365.4835 VDWAALS = 52300.4074 EELEC = -485245.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 246884.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318121.7543 EKtot = 78123.2273 EPtot = -396244.9816 BOND = 1351.0664 ANGLE = 3746.4016 DIHED = 5388.5959 1-4 NB = 1807.1592 1-4 EEL = 24438.1073 VDWAALS = 52671.5528 EELEC = -485647.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 246885.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318120.6095 EKtot = 78171.8345 EPtot = -396292.4439 BOND = 1440.5893 ANGLE = 3717.7737 DIHED = 5410.1287 1-4 NB = 1801.2981 1-4 EEL = 24333.7380 VDWAALS = 52220.3087 EELEC = -485216.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3561E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 246886.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318121.8790 EKtot = 78246.7703 EPtot = -396368.6493 BOND = 1406.4809 ANGLE = 3803.2579 DIHED = 5324.6260 1-4 NB = 1758.5183 1-4 EEL = 24389.9026 VDWAALS = 52335.6700 EELEC = -485387.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 246887.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318121.7601 EKtot = 78468.1035 EPtot = -396589.8636 BOND = 1469.6110 ANGLE = 3668.0944 DIHED = 5376.1963 1-4 NB = 1775.3632 1-4 EEL = 24334.4412 VDWAALS = 52435.0886 EELEC = -485648.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 246888.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318121.3626 EKtot = 78018.4223 EPtot = -396139.7849 BOND = 1399.9245 ANGLE = 3753.3184 DIHED = 5388.1998 1-4 NB = 1809.7373 1-4 EEL = 24425.2776 VDWAALS = 51847.3634 EELEC = -484763.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 246889.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318121.8618 EKtot = 78237.0561 EPtot = -396358.9179 BOND = 1358.4567 ANGLE = 3689.5020 DIHED = 5338.0269 1-4 NB = 1815.4084 1-4 EEL = 24377.4759 VDWAALS = 52581.5380 EELEC = -485519.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9413E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 246890.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318120.5848 EKtot = 78067.0999 EPtot = -396187.6847 BOND = 1385.9087 ANGLE = 3714.7475 DIHED = 5365.0969 1-4 NB = 1788.3795 1-4 EEL = 24371.8367 VDWAALS = 52468.9523 EELEC = -485282.6063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 246891.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318120.4655 EKtot = 78035.1302 EPtot = -396155.5957 BOND = 1414.8814 ANGLE = 3651.0516 DIHED = 5365.9442 1-4 NB = 1796.4074 1-4 EEL = 24417.0618 VDWAALS = 51928.1150 EELEC = -484729.0571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 246892.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318119.7468 EKtot = 78217.2626 EPtot = -396337.0094 BOND = 1446.1928 ANGLE = 3789.7590 DIHED = 5366.9134 1-4 NB = 1766.6897 1-4 EEL = 24404.8841 VDWAALS = 52911.7085 EELEC = -486023.1569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 246893.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318120.9885 EKtot = 77819.2290 EPtot = -395940.2175 BOND = 1476.7409 ANGLE = 3729.4194 DIHED = 5388.3361 1-4 NB = 1737.4076 1-4 EEL = 24340.8238 VDWAALS = 52387.8013 EELEC = -485000.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 246894.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318121.9936 EKtot = 78126.7129 EPtot = -396248.7065 BOND = 1407.3932 ANGLE = 3741.6859 DIHED = 5333.6273 1-4 NB = 1791.4800 1-4 EEL = 24386.1093 VDWAALS = 52667.9929 EELEC = -485576.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 246895.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318121.8086 EKtot = 78117.4248 EPtot = -396239.2334 BOND = 1418.1862 ANGLE = 3727.0096 DIHED = 5369.8422 1-4 NB = 1779.2779 1-4 EEL = 24350.5408 VDWAALS = 52091.3506 EELEC = -484975.4408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 246896.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318122.0993 EKtot = 78146.6973 EPtot = -396268.7965 BOND = 1373.4674 ANGLE = 3675.1601 DIHED = 5396.8238 1-4 NB = 1806.8584 1-4 EEL = 24408.6578 VDWAALS = 52791.0661 EELEC = -485720.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 246897.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318121.9745 EKtot = 78034.9101 EPtot = -396156.8846 BOND = 1394.2954 ANGLE = 3626.3437 DIHED = 5395.6175 1-4 NB = 1811.8664 1-4 EEL = 24402.5419 VDWAALS = 51817.0410 EELEC = -484604.5904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7540E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 246898.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318119.9471 EKtot = 77747.5278 EPtot = -395867.4749 BOND = 1408.5991 ANGLE = 3683.0608 DIHED = 5397.9364 1-4 NB = 1759.2716 1-4 EEL = 24339.5173 VDWAALS = 52436.6543 EELEC = -484892.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 246899.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318120.3045 EKtot = 77911.8091 EPtot = -396032.1136 BOND = 1380.2858 ANGLE = 3715.2014 DIHED = 5365.4636 1-4 NB = 1795.6238 1-4 EEL = 24440.9104 VDWAALS = 52391.3155 EELEC = -485120.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 246900.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318118.4035 EKtot = 77930.1601 EPtot = -396048.5636 BOND = 1367.7935 ANGLE = 3698.0360 DIHED = 5344.9697 1-4 NB = 1821.6835 1-4 EEL = 24367.8903 VDWAALS = 52479.8913 EELEC = -485128.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 246901.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318121.2003 EKtot = 77914.2695 EPtot = -396035.4698 BOND = 1410.6766 ANGLE = 3662.5251 DIHED = 5343.2220 1-4 NB = 1782.7580 1-4 EEL = 24376.1875 VDWAALS = 52290.1941 EELEC = -484901.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 246902.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318119.4340 EKtot = 78167.7306 EPtot = -396287.1646 BOND = 1382.7064 ANGLE = 3737.9617 DIHED = 5330.4591 1-4 NB = 1767.5150 1-4 EEL = 24301.5610 VDWAALS = 53043.4903 EELEC = -485850.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 246903.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318120.1186 EKtot = 77883.0453 EPtot = -396003.1639 BOND = 1449.2148 ANGLE = 3664.5136 DIHED = 5401.3036 1-4 NB = 1774.9470 1-4 EEL = 24285.8703 VDWAALS = 52139.0891 EELEC = -484718.1022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 246904.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318122.4566 EKtot = 78173.6708 EPtot = -396296.1274 BOND = 1377.1152 ANGLE = 3671.2041 DIHED = 5364.8359 1-4 NB = 1757.1210 1-4 EEL = 24383.5479 VDWAALS = 53008.5180 EELEC = -485858.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 246905.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318121.1792 EKtot = 77906.1496 EPtot = -396027.3287 BOND = 1339.4194 ANGLE = 3668.6023 DIHED = 5373.1294 1-4 NB = 1782.7991 1-4 EEL = 24361.2343 VDWAALS = 52146.9646 EELEC = -484699.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 246906.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318118.9290 EKtot = 77973.2800 EPtot = -396092.2090 BOND = 1423.8848 ANGLE = 3749.2566 DIHED = 5410.5382 1-4 NB = 1800.7252 1-4 EEL = 24426.2168 VDWAALS = 52423.8138 EELEC = -485326.6444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 246907.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318119.5366 EKtot = 77800.7281 EPtot = -395920.2647 BOND = 1420.4400 ANGLE = 3653.7526 DIHED = 5400.9000 1-4 NB = 1795.6781 1-4 EEL = 24410.7308 VDWAALS = 52022.9686 EELEC = -484624.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 246908.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318120.3868 EKtot = 77992.9258 EPtot = -396113.3126 BOND = 1404.3223 ANGLE = 3672.8478 DIHED = 5402.0785 1-4 NB = 1785.7604 1-4 EEL = 24358.4178 VDWAALS = 52577.0240 EELEC = -485313.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 246909.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318122.5894 EKtot = 78027.6785 EPtot = -396150.2678 BOND = 1396.4434 ANGLE = 3699.9705 DIHED = 5415.9055 1-4 NB = 1786.0867 1-4 EEL = 24305.0130 VDWAALS = 52524.4310 EELEC = -485278.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 246910.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318120.0150 EKtot = 78158.4355 EPtot = -396278.4504 BOND = 1376.6164 ANGLE = 3731.6106 DIHED = 5367.4971 1-4 NB = 1778.1729 1-4 EEL = 24357.8019 VDWAALS = 52320.2766 EELEC = -485210.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 246911.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318120.6584 EKtot = 78306.6875 EPtot = -396427.3459 BOND = 1396.2908 ANGLE = 3631.6570 DIHED = 5410.7062 1-4 NB = 1799.6859 1-4 EEL = 24413.6730 VDWAALS = 52963.8653 EELEC = -486043.2242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 246912.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318119.0681 EKtot = 78025.5067 EPtot = -396144.5749 BOND = 1370.6095 ANGLE = 3735.4873 DIHED = 5378.6166 1-4 NB = 1770.6362 1-4 EEL = 24360.8133 VDWAALS = 51899.3851 EELEC = -484660.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 246913.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318121.0868 EKtot = 78180.0821 EPtot = -396301.1689 BOND = 1391.1246 ANGLE = 3687.2012 DIHED = 5375.9818 1-4 NB = 1802.9348 1-4 EEL = 24442.4672 VDWAALS = 51579.1754 EELEC = -484580.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 246914.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318121.6101 EKtot = 78010.2987 EPtot = -396131.9089 BOND = 1397.2814 ANGLE = 3679.1095 DIHED = 5361.1339 1-4 NB = 1791.8866 1-4 EEL = 24314.2357 VDWAALS = 52913.6271 EELEC = -485589.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 246915.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318119.4289 EKtot = 77817.6804 EPtot = -395937.1093 BOND = 1410.2927 ANGLE = 3692.5854 DIHED = 5347.3363 1-4 NB = 1809.5055 1-4 EEL = 24373.6838 VDWAALS = 52214.2488 EELEC = -484784.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 246916.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318119.6609 EKtot = 78027.0058 EPtot = -396146.6666 BOND = 1365.3259 ANGLE = 3774.2107 DIHED = 5410.9124 1-4 NB = 1759.2522 1-4 EEL = 24399.1223 VDWAALS = 52230.2025 EELEC = -485085.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 246917.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318119.8097 EKtot = 78257.2803 EPtot = -396377.0900 BOND = 1373.2641 ANGLE = 3710.5461 DIHED = 5404.5254 1-4 NB = 1783.7589 1-4 EEL = 24420.2701 VDWAALS = 52386.3098 EELEC = -485455.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1621E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 246918.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318121.5126 EKtot = 78018.6608 EPtot = -396140.1734 BOND = 1357.4916 ANGLE = 3767.2475 DIHED = 5359.0268 1-4 NB = 1778.7083 1-4 EEL = 24359.9646 VDWAALS = 52430.3401 EELEC = -485192.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 246919.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318120.9570 EKtot = 77802.5233 EPtot = -395923.4803 BOND = 1369.1730 ANGLE = 3714.2280 DIHED = 5375.2243 1-4 NB = 1799.5383 1-4 EEL = 24405.2383 VDWAALS = 51975.7289 EELEC = -484562.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 246920.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318120.4438 EKtot = 77857.1579 EPtot = -395977.6017 BOND = 1438.0909 ANGLE = 3673.6668 DIHED = 5344.1507 1-4 NB = 1769.3348 1-4 EEL = 24363.6141 VDWAALS = 52336.6196 EELEC = -484903.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 246921.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318121.8214 EKtot = 78155.9027 EPtot = -396277.7241 BOND = 1346.4195 ANGLE = 3694.2573 DIHED = 5349.0192 1-4 NB = 1813.7413 1-4 EEL = 24394.4766 VDWAALS = 52510.9482 EELEC = -485386.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 246922.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318122.2085 EKtot = 78086.7262 EPtot = -396208.9347 BOND = 1402.2467 ANGLE = 3689.5288 DIHED = 5341.3909 1-4 NB = 1800.1937 1-4 EEL = 24395.1678 VDWAALS = 52434.5726 EELEC = -485272.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 246923.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318120.6197 EKtot = 78168.1074 EPtot = -396288.7271 BOND = 1404.2240 ANGLE = 3664.1916 DIHED = 5373.9343 1-4 NB = 1815.0073 1-4 EEL = 24468.3513 VDWAALS = 52411.8345 EELEC = -485426.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 246924.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318122.6052 EKtot = 78242.1810 EPtot = -396364.7862 BOND = 1392.8317 ANGLE = 3781.7056 DIHED = 5422.6470 1-4 NB = 1766.4222 1-4 EEL = 24361.6137 VDWAALS = 52631.9563 EELEC = -485721.9627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 246925.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318122.1153 EKtot = 78329.2632 EPtot = -396451.3784 BOND = 1419.6629 ANGLE = 3712.6876 DIHED = 5391.9929 1-4 NB = 1777.3666 1-4 EEL = 24384.4220 VDWAALS = 52957.9688 EELEC = -486095.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 246926.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318122.7977 EKtot = 78188.1865 EPtot = -396310.9842 BOND = 1387.9102 ANGLE = 3734.0169 DIHED = 5392.5344 1-4 NB = 1789.5442 1-4 EEL = 24367.0887 VDWAALS = 52491.8574 EELEC = -485473.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 246927.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318122.5418 EKtot = 78077.9800 EPtot = -396200.5218 BOND = 1327.0908 ANGLE = 3778.8244 DIHED = 5353.8628 1-4 NB = 1819.6975 1-4 EEL = 24371.8383 VDWAALS = 52617.3641 EELEC = -485469.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 246928.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318120.8182 EKtot = 77859.2501 EPtot = -395980.0683 BOND = 1433.0799 ANGLE = 3705.8743 DIHED = 5401.2992 1-4 NB = 1798.7065 1-4 EEL = 24448.2618 VDWAALS = 52326.1380 EELEC = -485093.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 246929.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318120.8354 EKtot = 77675.1185 EPtot = -395795.9539 BOND = 1445.5875 ANGLE = 3694.4362 DIHED = 5380.1500 1-4 NB = 1757.2306 1-4 EEL = 24347.7114 VDWAALS = 52185.6577 EELEC = -484606.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 246930.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318119.9339 EKtot = 78091.9443 EPtot = -396211.8781 BOND = 1442.8407 ANGLE = 3762.5164 DIHED = 5405.4841 1-4 NB = 1747.3261 1-4 EEL = 24288.4502 VDWAALS = 52190.7159 EELEC = -485049.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 246931.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318121.4179 EKtot = 78156.0597 EPtot = -396277.4777 BOND = 1377.7678 ANGLE = 3686.7631 DIHED = 5386.2247 1-4 NB = 1782.3018 1-4 EEL = 24383.4306 VDWAALS = 52737.0340 EELEC = -485630.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 246932.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318121.5306 EKtot = 77845.0217 EPtot = -395966.5523 BOND = 1416.5569 ANGLE = 3657.4605 DIHED = 5376.4466 1-4 NB = 1790.6841 1-4 EEL = 24349.6831 VDWAALS = 52222.5748 EELEC = -484779.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 246933.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318119.8597 EKtot = 78074.0957 EPtot = -396193.9554 BOND = 1336.5323 ANGLE = 3741.9628 DIHED = 5382.7262 1-4 NB = 1791.4003 1-4 EEL = 24396.1466 VDWAALS = 52090.0326 EELEC = -484932.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 246934.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318118.9293 EKtot = 78025.3548 EPtot = -396144.2841 BOND = 1382.1285 ANGLE = 3737.6451 DIHED = 5359.5253 1-4 NB = 1776.5632 1-4 EEL = 24393.3301 VDWAALS = 52714.3381 EELEC = -485507.8144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 246935.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318119.8036 EKtot = 77996.4603 EPtot = -396116.2639 BOND = 1370.2669 ANGLE = 3718.0146 DIHED = 5377.3152 1-4 NB = 1777.9473 1-4 EEL = 24293.4433 VDWAALS = 52136.1879 EELEC = -484789.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 246936.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318121.7837 EKtot = 78327.3316 EPtot = -396449.1153 BOND = 1381.5905 ANGLE = 3705.4279 DIHED = 5379.6487 1-4 NB = 1782.1752 1-4 EEL = 24317.1420 VDWAALS = 52385.5078 EELEC = -485400.6073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 246937.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318119.7267 EKtot = 78019.8947 EPtot = -396139.6215 BOND = 1357.9409 ANGLE = 3751.4554 DIHED = 5406.6465 1-4 NB = 1773.8359 1-4 EEL = 24342.0407 VDWAALS = 52775.3146 EELEC = -485546.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 246938.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318120.6897 EKtot = 78130.8694 EPtot = -396251.5591 BOND = 1355.2753 ANGLE = 3692.3216 DIHED = 5363.6995 1-4 NB = 1804.0731 1-4 EEL = 24332.9808 VDWAALS = 52590.8181 EELEC = -485390.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 246939.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318118.3904 EKtot = 77809.2658 EPtot = -395927.6563 BOND = 1396.4061 ANGLE = 3692.5247 DIHED = 5367.4094 1-4 NB = 1820.7503 1-4 EEL = 24381.3071 VDWAALS = 52535.6677 EELEC = -485121.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 246940.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318119.4236 EKtot = 78159.9256 EPtot = -396279.3491 BOND = 1412.7047 ANGLE = 3667.3165 DIHED = 5356.2288 1-4 NB = 1794.3741 1-4 EEL = 24352.0491 VDWAALS = 51980.3325 EELEC = -484842.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 246941.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318120.7886 EKtot = 77860.2502 EPtot = -395981.0388 BOND = 1366.2721 ANGLE = 3790.6857 DIHED = 5363.6755 1-4 NB = 1798.0987 1-4 EEL = 24390.2503 VDWAALS = 52348.0771 EELEC = -485038.0981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 246942.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318121.9076 EKtot = 78424.3976 EPtot = -396546.3052 BOND = 1364.0494 ANGLE = 3717.8906 DIHED = 5377.9256 1-4 NB = 1806.3848 1-4 EEL = 24316.7708 VDWAALS = 52686.2175 EELEC = -485815.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 246943.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318121.7264 EKtot = 78459.0566 EPtot = -396580.7831 BOND = 1367.1904 ANGLE = 3755.0796 DIHED = 5395.7902 1-4 NB = 1822.3819 1-4 EEL = 24456.6711 VDWAALS = 52619.5251 EELEC = -485997.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 246944.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318121.4642 EKtot = 78058.5289 EPtot = -396179.9930 BOND = 1388.9066 ANGLE = 3739.0122 DIHED = 5386.9048 1-4 NB = 1781.0863 1-4 EEL = 24399.1545 VDWAALS = 51807.8974 EELEC = -484682.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 246945.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318120.7571 EKtot = 78273.0661 EPtot = -396393.8232 BOND = 1388.5774 ANGLE = 3723.4616 DIHED = 5358.8943 1-4 NB = 1798.7293 1-4 EEL = 24399.6431 VDWAALS = 52306.1958 EELEC = -485369.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 246946.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318119.2914 EKtot = 78028.0159 EPtot = -396147.3073 BOND = 1391.3022 ANGLE = 3684.7427 DIHED = 5382.5121 1-4 NB = 1824.4965 1-4 EEL = 24402.5951 VDWAALS = 52335.6012 EELEC = -485168.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 246947.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318120.9365 EKtot = 78052.7091 EPtot = -396173.6456 BOND = 1386.7981 ANGLE = 3682.1094 DIHED = 5370.4061 1-4 NB = 1787.0447 1-4 EEL = 24418.1952 VDWAALS = 52184.5070 EELEC = -485002.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 246948.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318120.2886 EKtot = 77935.1698 EPtot = -396055.4584 BOND = 1381.3867 ANGLE = 3673.5949 DIHED = 5381.6123 1-4 NB = 1785.7637 1-4 EEL = 24342.7429 VDWAALS = 52407.1231 EELEC = -485027.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 246949.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318121.1199 EKtot = 78376.2935 EPtot = -396497.4134 BOND = 1422.8589 ANGLE = 3692.1752 DIHED = 5383.7992 1-4 NB = 1781.2200 1-4 EEL = 24363.3770 VDWAALS = 52644.9447 EELEC = -485785.7885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 246950.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318120.5211 EKtot = 78124.6506 EPtot = -396245.1717 BOND = 1421.0537 ANGLE = 3747.0813 DIHED = 5336.3891 1-4 NB = 1790.6145 1-4 EEL = 24355.1427 VDWAALS = 52895.4714 EELEC = -485790.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 246951.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318120.0695 EKtot = 78038.1660 EPtot = -396158.2355 BOND = 1350.2486 ANGLE = 3792.7069 DIHED = 5427.9398 1-4 NB = 1795.6840 1-4 EEL = 24382.9414 VDWAALS = 52691.2151 EELEC = -485598.9713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 246952.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318121.1157 EKtot = 78075.2158 EPtot = -396196.3315 BOND = 1409.2950 ANGLE = 3665.5827 DIHED = 5359.6595 1-4 NB = 1789.8862 1-4 EEL = 24417.1391 VDWAALS = 51966.1870 EELEC = -484804.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 246953.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318120.9145 EKtot = 78227.8901 EPtot = -396348.8046 BOND = 1402.0728 ANGLE = 3657.2743 DIHED = 5377.6265 1-4 NB = 1789.3867 1-4 EEL = 24418.2039 VDWAALS = 52344.5494 EELEC = -485337.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 246954.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318121.4290 EKtot = 77987.8798 EPtot = -396109.3088 BOND = 1379.5360 ANGLE = 3745.8148 DIHED = 5364.2602 1-4 NB = 1810.6777 1-4 EEL = 24460.8811 VDWAALS = 52559.2993 EELEC = -485429.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 246955.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318120.3912 EKtot = 78146.9649 EPtot = -396267.3561 BOND = 1458.3290 ANGLE = 3693.7973 DIHED = 5406.5393 1-4 NB = 1774.1586 1-4 EEL = 24410.6392 VDWAALS = 52658.2538 EELEC = -485669.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 246956.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -318119.7189 EKtot = 77641.3982 EPtot = -395761.1171 BOND = 1422.0901 ANGLE = 3794.7050 DIHED = 5358.9316 1-4 NB = 1787.9675 1-4 EEL = 24401.4035 VDWAALS = 52021.3831 EELEC = -484547.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 246957.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318121.6362 EKtot = 77978.0509 EPtot = -396099.6871 BOND = 1361.1747 ANGLE = 3754.8553 DIHED = 5356.8540 1-4 NB = 1808.8924 1-4 EEL = 24475.7178 VDWAALS = 52964.5242 EELEC = -485821.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 246958.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318121.6746 EKtot = 77807.9346 EPtot = -395929.6092 BOND = 1441.7618 ANGLE = 3622.2506 DIHED = 5341.0452 1-4 NB = 1778.4206 1-4 EEL = 24408.0124 VDWAALS = 52204.9466 EELEC = -484726.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 246959.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318119.8671 EKtot = 78186.5750 EPtot = -396306.4421 BOND = 1375.3365 ANGLE = 3794.6930 DIHED = 5340.8075 1-4 NB = 1791.0174 1-4 EEL = 24387.6762 VDWAALS = 52586.2141 EELEC = -485582.1869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 246960.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318119.8510 EKtot = 78109.1079 EPtot = -396228.9588 BOND = 1435.9924 ANGLE = 3724.7324 DIHED = 5383.5216 1-4 NB = 1763.0214 1-4 EEL = 24370.1275 VDWAALS = 52678.9163 EELEC = -485585.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 246961.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318120.2994 EKtot = 77931.5446 EPtot = -396051.8440 BOND = 1352.9945 ANGLE = 3642.4056 DIHED = 5393.3955 1-4 NB = 1809.9795 1-4 EEL = 24477.2424 VDWAALS = 52801.0893 EELEC = -485528.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 246962.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318121.0933 EKtot = 78203.3055 EPtot = -396324.3988 BOND = 1423.9971 ANGLE = 3659.1079 DIHED = 5410.9486 1-4 NB = 1781.5395 1-4 EEL = 24428.3056 VDWAALS = 52406.9050 EELEC = -485435.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 246963.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318120.6294 EKtot = 78270.9511 EPtot = -396391.5805 BOND = 1366.3745 ANGLE = 3714.8031 DIHED = 5410.2584 1-4 NB = 1788.2557 1-4 EEL = 24419.2256 VDWAALS = 52170.5725 EELEC = -485261.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 246964.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318120.5252 EKtot = 78076.2897 EPtot = -396196.8150 BOND = 1394.2105 ANGLE = 3702.9851 DIHED = 5375.7429 1-4 NB = 1791.0053 1-4 EEL = 24329.5561 VDWAALS = 52926.0659 EELEC = -485716.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 246965.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318124.0989 EKtot = 78190.3883 EPtot = -396314.4871 BOND = 1436.4570 ANGLE = 3730.0657 DIHED = 5384.5680 1-4 NB = 1769.1088 1-4 EEL = 24314.6569 VDWAALS = 52303.1635 EELEC = -485252.5070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 246966.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318121.3569 EKtot = 77908.1561 EPtot = -396029.5130 BOND = 1440.0573 ANGLE = 3733.5440 DIHED = 5353.5279 1-4 NB = 1798.1166 1-4 EEL = 24366.9982 VDWAALS = 52050.0904 EELEC = -484771.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 246967.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318119.4565 EKtot = 77968.1649 EPtot = -396087.6214 BOND = 1348.1438 ANGLE = 3816.2401 DIHED = 5370.8484 1-4 NB = 1818.9226 1-4 EEL = 24420.5951 VDWAALS = 52566.2057 EELEC = -485428.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 246968.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318123.0329 EKtot = 78086.8189 EPtot = -396209.8518 BOND = 1366.7946 ANGLE = 3688.6585 DIHED = 5322.1250 1-4 NB = 1800.2606 1-4 EEL = 24416.4710 VDWAALS = 52688.2959 EELEC = -485492.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 246969.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318121.7988 EKtot = 78197.1199 EPtot = -396318.9187 BOND = 1436.7444 ANGLE = 3693.9922 DIHED = 5337.9553 1-4 NB = 1756.7072 1-4 EEL = 24397.9368 VDWAALS = 52574.4996 EELEC = -485516.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 246970.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318121.4588 EKtot = 78364.9964 EPtot = -396486.4552 BOND = 1423.6421 ANGLE = 3669.3835 DIHED = 5356.0698 1-4 NB = 1744.9219 1-4 EEL = 24338.4963 VDWAALS = 52673.7523 EELEC = -485692.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 246971.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318122.7034 EKtot = 78186.4243 EPtot = -396309.1277 BOND = 1384.5668 ANGLE = 3676.8796 DIHED = 5392.6491 1-4 NB = 1782.7846 1-4 EEL = 24354.4406 VDWAALS = 51772.5063 EELEC = -484672.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 246972.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318121.7865 EKtot = 78088.8645 EPtot = -396210.6510 BOND = 1385.7670 ANGLE = 3721.6940 DIHED = 5382.1342 1-4 NB = 1762.4418 1-4 EEL = 24323.6189 VDWAALS = 52152.1662 EELEC = -484938.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 246973.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318120.7814 EKtot = 78235.2095 EPtot = -396355.9909 BOND = 1442.8109 ANGLE = 3737.8828 DIHED = 5337.1844 1-4 NB = 1780.1070 1-4 EEL = 24341.8899 VDWAALS = 52609.4142 EELEC = -485605.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 246974.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318122.2993 EKtot = 78042.2515 EPtot = -396164.5508 BOND = 1332.0244 ANGLE = 3666.6517 DIHED = 5351.0645 1-4 NB = 1788.1371 1-4 EEL = 24365.4254 VDWAALS = 52204.8013 EELEC = -484872.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5253E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 246975.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318118.6169 EKtot = 78043.2247 EPtot = -396161.8415 BOND = 1431.4642 ANGLE = 3773.4709 DIHED = 5359.3264 1-4 NB = 1736.5484 1-4 EEL = 24371.7297 VDWAALS = 52572.2202 EELEC = -485406.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 246976.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318120.6764 EKtot = 78269.2682 EPtot = -396389.9446 BOND = 1383.8966 ANGLE = 3655.3543 DIHED = 5377.9283 1-4 NB = 1779.0021 1-4 EEL = 24416.0404 VDWAALS = 52425.0485 EELEC = -485427.2148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 246977.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318121.6275 EKtot = 78273.1426 EPtot = -396394.7700 BOND = 1346.1396 ANGLE = 3706.2921 DIHED = 5389.7787 1-4 NB = 1781.6305 1-4 EEL = 24428.2716 VDWAALS = 52529.0362 EELEC = -485575.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 246978.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318121.2704 EKtot = 78040.0454 EPtot = -396161.3158 BOND = 1338.3094 ANGLE = 3660.2792 DIHED = 5344.0257 1-4 NB = 1779.0248 1-4 EEL = 24461.7776 VDWAALS = 52552.7234 EELEC = -485297.4559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 246979.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318119.5392 EKtot = 78344.9712 EPtot = -396464.5105 BOND = 1426.6987 ANGLE = 3681.7129 DIHED = 5364.9678 1-4 NB = 1797.5020 1-4 EEL = 24408.1120 VDWAALS = 52708.2738 EELEC = -485851.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 246980.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318119.8784 EKtot = 77907.1136 EPtot = -396026.9920 BOND = 1407.5902 ANGLE = 3656.9173 DIHED = 5332.8277 1-4 NB = 1751.7987 1-4 EEL = 24327.9555 VDWAALS = 51988.9644 EELEC = -484493.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 246981.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318122.6067 EKtot = 77936.3584 EPtot = -396058.9650 BOND = 1393.0634 ANGLE = 3689.9824 DIHED = 5403.9910 1-4 NB = 1737.2837 1-4 EEL = 24346.6119 VDWAALS = 52145.2689 EELEC = -484775.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 246982.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318121.7440 EKtot = 78088.8507 EPtot = -396210.5947 BOND = 1438.0528 ANGLE = 3706.2493 DIHED = 5390.9534 1-4 NB = 1758.2707 1-4 EEL = 24290.7935 VDWAALS = 52612.5234 EELEC = -485407.4378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 246983.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318122.0827 EKtot = 78125.7560 EPtot = -396247.8387 BOND = 1362.5772 ANGLE = 3671.3572 DIHED = 5397.2617 1-4 NB = 1785.2286 1-4 EEL = 24362.6704 VDWAALS = 52157.0235 EELEC = -484983.9573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 246984.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318120.6885 EKtot = 78229.2214 EPtot = -396349.9098 BOND = 1354.5380 ANGLE = 3825.4350 DIHED = 5344.8270 1-4 NB = 1804.1256 1-4 EEL = 24399.1271 VDWAALS = 52895.4382 EELEC = -485973.4008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 246985.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318121.5382 EKtot = 78028.2175 EPtot = -396149.7557 BOND = 1389.2087 ANGLE = 3759.6215 DIHED = 5357.1324 1-4 NB = 1788.7659 1-4 EEL = 24362.9260 VDWAALS = 52267.5905 EELEC = -485075.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 246986.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -318123.7560 EKtot = 78612.8215 EPtot = -396736.5775 BOND = 1356.1929 ANGLE = 3696.3851 DIHED = 5382.0931 1-4 NB = 1764.9496 1-4 EEL = 24378.3578 VDWAALS = 52208.5529 EELEC = -485523.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 246987.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318121.6607 EKtot = 78282.4609 EPtot = -396404.1216 BOND = 1395.7354 ANGLE = 3721.8165 DIHED = 5374.1286 1-4 NB = 1780.4228 1-4 EEL = 24330.5602 VDWAALS = 52737.1712 EELEC = -485743.9563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 246988.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318124.5979 EKtot = 78453.8322 EPtot = -396578.4301 BOND = 1376.1349 ANGLE = 3683.4587 DIHED = 5351.5230 1-4 NB = 1777.0265 1-4 EEL = 24302.9556 VDWAALS = 52337.4348 EELEC = -485406.9635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 246989.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318121.1552 EKtot = 78149.0323 EPtot = -396270.1875 BOND = 1354.6830 ANGLE = 3799.7099 DIHED = 5398.9609 1-4 NB = 1791.2328 1-4 EEL = 24358.1488 VDWAALS = 52253.3986 EELEC = -485226.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 246990.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318122.5830 EKtot = 78334.6739 EPtot = -396457.2569 BOND = 1407.0903 ANGLE = 3711.6052 DIHED = 5399.6767 1-4 NB = 1765.5210 1-4 EEL = 24299.7066 VDWAALS = 52881.0031 EELEC = -485921.8598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 246991.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318122.3882 EKtot = 78229.7634 EPtot = -396352.1516 BOND = 1441.2832 ANGLE = 3647.7051 DIHED = 5399.6363 1-4 NB = 1779.4075 1-4 EEL = 24386.4263 VDWAALS = 52355.8793 EELEC = -485362.4892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 246992.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318120.9421 EKtot = 78418.7488 EPtot = -396539.6909 BOND = 1371.1539 ANGLE = 3706.3495 DIHED = 5380.5434 1-4 NB = 1777.5485 1-4 EEL = 24324.3355 VDWAALS = 52888.3435 EELEC = -485987.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 246993.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318120.2661 EKtot = 78192.1915 EPtot = -396312.4576 BOND = 1433.3936 ANGLE = 3808.4339 DIHED = 5344.5045 1-4 NB = 1764.5937 1-4 EEL = 24334.7761 VDWAALS = 52338.0817 EELEC = -485336.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 246994.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318120.1088 EKtot = 77830.8181 EPtot = -395950.9269 BOND = 1471.7493 ANGLE = 3734.6758 DIHED = 5368.2411 1-4 NB = 1806.4554 1-4 EEL = 24442.0633 VDWAALS = 52499.2544 EELEC = -485273.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 246995.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318120.7098 EKtot = 78061.9896 EPtot = -396182.6994 BOND = 1336.7014 ANGLE = 3797.4029 DIHED = 5375.5433 1-4 NB = 1815.1294 1-4 EEL = 24417.8685 VDWAALS = 52199.3420 EELEC = -485124.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 246996.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318121.8924 EKtot = 78188.9757 EPtot = -396310.8680 BOND = 1323.7606 ANGLE = 3831.5317 DIHED = 5388.1393 1-4 NB = 1791.4368 1-4 EEL = 24348.8019 VDWAALS = 52718.5709 EELEC = -485713.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 246997.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318120.4987 EKtot = 78160.4954 EPtot = -396280.9942 BOND = 1440.4386 ANGLE = 3772.5024 DIHED = 5328.0483 1-4 NB = 1755.8783 1-4 EEL = 24330.6555 VDWAALS = 52092.1886 EELEC = -485000.7058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 246998.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318121.3086 EKtot = 78285.1429 EPtot = -396406.4515 BOND = 1411.4102 ANGLE = 3725.7953 DIHED = 5388.0089 1-4 NB = 1796.9424 1-4 EEL = 24382.5105 VDWAALS = 53061.8810 EELEC = -486173.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 246999.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318121.7066 EKtot = 78131.8315 EPtot = -396253.5381 BOND = 1407.8701 ANGLE = 3677.3151 DIHED = 5363.0790 1-4 NB = 1818.8036 1-4 EEL = 24424.3798 VDWAALS = 52752.1318 EELEC = -485697.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 247000.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318122.1158 EKtot = 77948.3758 EPtot = -396070.4916 BOND = 1395.7206 ANGLE = 3710.6213 DIHED = 5368.2474 1-4 NB = 1778.7943 1-4 EEL = 24420.9794 VDWAALS = 52045.5076 EELEC = -484790.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 247001.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318120.3213 EKtot = 78291.2840 EPtot = -396411.6053 BOND = 1399.0189 ANGLE = 3829.1426 DIHED = 5418.5753 1-4 NB = 1795.9018 1-4 EEL = 24365.9626 VDWAALS = 52107.7584 EELEC = -485327.9648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 247002.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318120.3981 EKtot = 77902.9052 EPtot = -396023.3033 BOND = 1345.0339 ANGLE = 3762.0330 DIHED = 5382.6503 1-4 NB = 1807.0620 1-4 EEL = 24360.9243 VDWAALS = 52160.7988 EELEC = -484841.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 247003.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318119.2411 EKtot = 78195.6711 EPtot = -396314.9122 BOND = 1389.5803 ANGLE = 3761.5551 DIHED = 5363.6402 1-4 NB = 1790.0588 1-4 EEL = 24392.4574 VDWAALS = 52015.0106 EELEC = -485027.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 247004.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318122.2577 EKtot = 78129.1252 EPtot = -396251.3828 BOND = 1400.6632 ANGLE = 3702.3005 DIHED = 5368.6389 1-4 NB = 1834.6567 1-4 EEL = 24361.7992 VDWAALS = 52773.9201 EELEC = -485693.3615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 247005.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318121.9478 EKtot = 78298.4201 EPtot = -396420.3680 BOND = 1340.3002 ANGLE = 3787.2590 DIHED = 5374.8100 1-4 NB = 1779.9156 1-4 EEL = 24337.1093 VDWAALS = 52934.9152 EELEC = -485974.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 247006.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318120.3705 EKtot = 78057.4610 EPtot = -396177.8315 BOND = 1369.1178 ANGLE = 3721.1966 DIHED = 5385.8675 1-4 NB = 1818.6177 1-4 EEL = 24346.1708 VDWAALS = 52638.9728 EELEC = -485457.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 247007.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318122.1471 EKtot = 78160.7848 EPtot = -396282.9318 BOND = 1405.5021 ANGLE = 3757.1094 DIHED = 5397.5520 1-4 NB = 1772.6462 1-4 EEL = 24275.5731 VDWAALS = 52558.4061 EELEC = -485449.7208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 247008.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318120.0603 EKtot = 78119.0987 EPtot = -396239.1590 BOND = 1388.8898 ANGLE = 3688.2668 DIHED = 5342.5453 1-4 NB = 1796.6040 1-4 EEL = 24368.7099 VDWAALS = 52201.9625 EELEC = -485026.1373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 247009.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318118.9865 EKtot = 77945.1108 EPtot = -396064.0973 BOND = 1389.9072 ANGLE = 3760.7951 DIHED = 5395.0458 1-4 NB = 1780.9411 1-4 EEL = 24378.2905 VDWAALS = 52336.4809 EELEC = -485105.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 247010.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318119.8137 EKtot = 78031.7821 EPtot = -396151.5958 BOND = 1386.9186 ANGLE = 3727.2481 DIHED = 5401.8936 1-4 NB = 1808.2896 1-4 EEL = 24415.8214 VDWAALS = 51778.9467 EELEC = -484670.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 247011.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318120.9111 EKtot = 78150.9193 EPtot = -396271.8304 BOND = 1354.6222 ANGLE = 3717.7838 DIHED = 5336.5475 1-4 NB = 1790.7630 1-4 EEL = 24419.3138 VDWAALS = 52802.8407 EELEC = -485693.7014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 247012.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318120.6115 EKtot = 78131.7333 EPtot = -396252.3449 BOND = 1411.5856 ANGLE = 3750.2634 DIHED = 5401.6651 1-4 NB = 1755.6257 1-4 EEL = 24402.5891 VDWAALS = 51912.8177 EELEC = -484886.8915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 247013.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318121.2751 EKtot = 77859.5074 EPtot = -395980.7825 BOND = 1445.0347 ANGLE = 3717.3939 DIHED = 5367.8178 1-4 NB = 1748.1509 1-4 EEL = 24268.6319 VDWAALS = 52678.1198 EELEC = -485205.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 247014.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318120.9834 EKtot = 78057.7790 EPtot = -396178.7625 BOND = 1367.5816 ANGLE = 3740.4843 DIHED = 5356.8017 1-4 NB = 1796.9662 1-4 EEL = 24413.3217 VDWAALS = 52218.9530 EELEC = -485072.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 247015.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318121.8741 EKtot = 77704.2569 EPtot = -395826.1310 BOND = 1407.5013 ANGLE = 3774.2613 DIHED = 5391.9496 1-4 NB = 1751.6900 1-4 EEL = 24347.1851 VDWAALS = 51952.5271 EELEC = -484451.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3241E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 247016.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318122.2961 EKtot = 78000.5933 EPtot = -396122.8894 BOND = 1361.1637 ANGLE = 3690.0520 DIHED = 5327.8474 1-4 NB = 1781.8852 1-4 EEL = 24332.9992 VDWAALS = 53124.2943 EELEC = -485741.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 247017.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318120.9665 EKtot = 78184.8017 EPtot = -396305.7682 BOND = 1365.4770 ANGLE = 3675.1297 DIHED = 5386.0770 1-4 NB = 1801.5122 1-4 EEL = 24417.8247 VDWAALS = 52704.1916 EELEC = -485655.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9086E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 247018.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318120.0969 EKtot = 78204.3182 EPtot = -396324.4151 BOND = 1393.1802 ANGLE = 3704.1011 DIHED = 5371.5231 1-4 NB = 1792.9009 1-4 EEL = 24356.4981 VDWAALS = 52318.2949 EELEC = -485260.9133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 247019.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318121.7075 EKtot = 78349.2879 EPtot = -396470.9953 BOND = 1368.6488 ANGLE = 3715.0157 DIHED = 5412.6671 1-4 NB = 1804.7761 1-4 EEL = 24376.8172 VDWAALS = 52256.2791 EELEC = -485405.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 247020.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318122.3925 EKtot = 78197.8319 EPtot = -396320.2244 BOND = 1338.2531 ANGLE = 3744.5319 DIHED = 5343.2688 1-4 NB = 1794.6318 1-4 EEL = 24353.5270 VDWAALS = 52212.5494 EELEC = -485106.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 247021.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318121.5995 EKtot = 78195.7506 EPtot = -396317.3501 BOND = 1385.4633 ANGLE = 3669.5254 DIHED = 5407.9476 1-4 NB = 1776.9151 1-4 EEL = 24375.8260 VDWAALS = 52935.2413 EELEC = -485868.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 247022.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318120.1153 EKtot = 78144.4376 EPtot = -396264.5529 BOND = 1389.3987 ANGLE = 3721.9907 DIHED = 5431.9750 1-4 NB = 1771.0555 1-4 EEL = 24370.5152 VDWAALS = 52431.5244 EELEC = -485381.0124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 247023.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318120.9093 EKtot = 77984.9726 EPtot = -396105.8819 BOND = 1405.2042 ANGLE = 3608.5363 DIHED = 5388.3639 1-4 NB = 1761.9659 1-4 EEL = 24394.1320 VDWAALS = 52174.3989 EELEC = -484838.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 247024.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318121.2953 EKtot = 78094.4401 EPtot = -396215.7354 BOND = 1414.3997 ANGLE = 3712.4474 DIHED = 5366.2434 1-4 NB = 1811.2563 1-4 EEL = 24384.7388 VDWAALS = 52692.5985 EELEC = -485597.4195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 247025.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318119.4243 EKtot = 78077.5940 EPtot = -396197.0182 BOND = 1384.8834 ANGLE = 3692.8146 DIHED = 5411.9039 1-4 NB = 1783.5395 1-4 EEL = 24338.7430 VDWAALS = 52427.5502 EELEC = -485236.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 247026.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318121.3858 EKtot = 77964.2338 EPtot = -396085.6197 BOND = 1418.1678 ANGLE = 3689.1249 DIHED = 5345.1208 1-4 NB = 1794.5419 1-4 EEL = 24368.0796 VDWAALS = 52748.6044 EELEC = -485449.2591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 247027.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318120.1375 EKtot = 78216.9292 EPtot = -396337.0667 BOND = 1366.4171 ANGLE = 3667.2448 DIHED = 5357.9694 1-4 NB = 1786.5380 1-4 EEL = 24336.0623 VDWAALS = 52875.9180 EELEC = -485727.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 247028.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318120.8412 EKtot = 77907.2126 EPtot = -396028.0538 BOND = 1369.6370 ANGLE = 3659.8305 DIHED = 5379.0295 1-4 NB = 1796.7363 1-4 EEL = 24269.1592 VDWAALS = 52432.5223 EELEC = -484934.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 247029.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318120.4590 EKtot = 78005.8283 EPtot = -396126.2873 BOND = 1384.7795 ANGLE = 3595.4500 DIHED = 5411.2118 1-4 NB = 1793.1621 1-4 EEL = 24386.1737 VDWAALS = 51838.9804 EELEC = -484536.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 247030.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318120.9071 EKtot = 78307.1510 EPtot = -396428.0582 BOND = 1379.8072 ANGLE = 3600.8287 DIHED = 5415.4129 1-4 NB = 1793.4200 1-4 EEL = 24338.9948 VDWAALS = 52493.2361 EELEC = -485449.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 247031.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318120.9127 EKtot = 78180.4922 EPtot = -396301.4048 BOND = 1363.7946 ANGLE = 3655.5639 DIHED = 5357.9687 1-4 NB = 1791.0587 1-4 EEL = 24353.8300 VDWAALS = 52519.5909 EELEC = -485343.2117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 247032.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318119.9843 EKtot = 78271.2045 EPtot = -396391.1888 BOND = 1444.9981 ANGLE = 3691.2125 DIHED = 5341.1458 1-4 NB = 1778.3824 1-4 EEL = 24294.7774 VDWAALS = 52612.1893 EELEC = -485553.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 247033.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318120.7213 EKtot = 78083.2810 EPtot = -396204.0023 BOND = 1401.2669 ANGLE = 3718.6254 DIHED = 5357.9862 1-4 NB = 1826.2314 1-4 EEL = 24351.3953 VDWAALS = 52385.5005 EELEC = -485245.0082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 247034.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318120.7643 EKtot = 78166.9559 EPtot = -396287.7202 BOND = 1420.1435 ANGLE = 3633.6054 DIHED = 5381.1312 1-4 NB = 1795.9438 1-4 EEL = 24375.2207 VDWAALS = 52822.1883 EELEC = -485715.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 247035.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318118.3212 EKtot = 78074.0589 EPtot = -396192.3801 BOND = 1357.5869 ANGLE = 3700.8508 DIHED = 5392.5080 1-4 NB = 1776.0283 1-4 EEL = 24353.9549 VDWAALS = 52871.8760 EELEC = -485645.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 247036.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318121.0764 EKtot = 78376.6464 EPtot = -396497.7228 BOND = 1349.4714 ANGLE = 3672.9812 DIHED = 5354.7116 1-4 NB = 1810.8865 1-4 EEL = 24411.1315 VDWAALS = 53007.9816 EELEC = -486104.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 247037.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318119.5561 EKtot = 77907.2215 EPtot = -396026.7775 BOND = 1394.9817 ANGLE = 3694.3516 DIHED = 5411.4663 1-4 NB = 1780.5180 1-4 EEL = 24283.6801 VDWAALS = 52360.5398 EELEC = -484952.3149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 247038.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318120.3731 EKtot = 77936.0210 EPtot = -396056.3941 BOND = 1388.9142 ANGLE = 3718.3677 DIHED = 5394.7797 1-4 NB = 1760.6353 1-4 EEL = 24241.5751 VDWAALS = 52556.1031 EELEC = -485116.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 247039.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318121.0567 EKtot = 77920.4628 EPtot = -396041.5195 BOND = 1389.7672 ANGLE = 3700.1759 DIHED = 5378.4598 1-4 NB = 1771.5094 1-4 EEL = 24388.3355 VDWAALS = 52753.1541 EELEC = -485422.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 247040.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318120.3422 EKtot = 78113.3617 EPtot = -396233.7040 BOND = 1412.3144 ANGLE = 3710.9722 DIHED = 5318.0934 1-4 NB = 1785.0041 1-4 EEL = 24342.3075 VDWAALS = 52214.2201 EELEC = -485016.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 247041.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318120.4982 EKtot = 78440.7889 EPtot = -396561.2871 BOND = 1346.5614 ANGLE = 3669.9612 DIHED = 5350.4097 1-4 NB = 1796.5285 1-4 EEL = 24347.7471 VDWAALS = 52594.7760 EELEC = -485667.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 247042.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318120.8231 EKtot = 78336.3412 EPtot = -396457.1643 BOND = 1350.8718 ANGLE = 3666.8354 DIHED = 5338.3123 1-4 NB = 1831.0336 1-4 EEL = 24310.2359 VDWAALS = 52568.3999 EELEC = -485522.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 247043.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318120.6155 EKtot = 77907.9282 EPtot = -396028.5437 BOND = 1418.8510 ANGLE = 3686.9200 DIHED = 5353.6789 1-4 NB = 1779.7264 1-4 EEL = 24413.0447 VDWAALS = 52377.5692 EELEC = -485058.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 247044.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318120.3209 EKtot = 77941.5927 EPtot = -396061.9136 BOND = 1380.6091 ANGLE = 3722.2645 DIHED = 5361.5877 1-4 NB = 1756.3459 1-4 EEL = 24241.9856 VDWAALS = 52391.0449 EELEC = -484915.7513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 247045.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318119.8725 EKtot = 77963.1642 EPtot = -396083.0367 BOND = 1419.3930 ANGLE = 3747.4934 DIHED = 5389.5464 1-4 NB = 1782.9013 1-4 EEL = 24355.3309 VDWAALS = 51946.1037 EELEC = -484723.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 247046.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318120.2650 EKtot = 78131.3470 EPtot = -396251.6120 BOND = 1346.9965 ANGLE = 3687.2016 DIHED = 5364.2939 1-4 NB = 1797.6429 1-4 EEL = 24312.0882 VDWAALS = 52304.3001 EELEC = -485064.1352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 247047.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318121.6907 EKtot = 78245.8774 EPtot = -396367.5681 BOND = 1341.2477 ANGLE = 3703.8180 DIHED = 5328.5260 1-4 NB = 1808.7507 1-4 EEL = 24321.2296 VDWAALS = 51553.9419 EELEC = -484425.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 247048.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318121.6106 EKtot = 78238.3498 EPtot = -396359.9605 BOND = 1371.5033 ANGLE = 3672.7017 DIHED = 5350.4147 1-4 NB = 1825.2240 1-4 EEL = 24418.6741 VDWAALS = 52458.9864 EELEC = -485457.4647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 247049.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318119.9222 EKtot = 78227.7991 EPtot = -396347.7213 BOND = 1376.1198 ANGLE = 3693.5908 DIHED = 5378.0476 1-4 NB = 1814.2561 1-4 EEL = 24378.3163 VDWAALS = 52170.6784 EELEC = -485158.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 247050.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318119.5232 EKtot = 77968.6732 EPtot = -396088.1964 BOND = 1374.4342 ANGLE = 3664.9752 DIHED = 5390.7156 1-4 NB = 1778.6654 1-4 EEL = 24356.4082 VDWAALS = 52802.0857 EELEC = -485455.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 247051.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318121.3247 EKtot = 78280.2715 EPtot = -396401.5961 BOND = 1335.2528 ANGLE = 3661.5993 DIHED = 5337.8531 1-4 NB = 1806.1334 1-4 EEL = 24393.4675 VDWAALS = 51806.9816 EELEC = -484742.8838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 247052.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.0937 EKtot = 78020.7517 EPtot = -396140.8454 BOND = 1414.8846 ANGLE = 3618.4651 DIHED = 5367.6332 1-4 NB = 1744.0486 1-4 EEL = 24345.0847 VDWAALS = 52466.5423 EELEC = -485097.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 247053.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318121.0955 EKtot = 78463.8109 EPtot = -396584.9065 BOND = 1372.7169 ANGLE = 3627.8653 DIHED = 5362.7257 1-4 NB = 1774.2998 1-4 EEL = 24377.0414 VDWAALS = 52771.2693 EELEC = -485870.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 247054.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318121.3199 EKtot = 78168.4009 EPtot = -396289.7208 BOND = 1388.1551 ANGLE = 3614.1217 DIHED = 5365.5769 1-4 NB = 1765.8607 1-4 EEL = 24276.1043 VDWAALS = 52275.7066 EELEC = -484975.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 247055.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318120.9682 EKtot = 78334.5178 EPtot = -396455.4860 BOND = 1323.2454 ANGLE = 3648.0010 DIHED = 5388.5904 1-4 NB = 1774.0185 1-4 EEL = 24356.9406 VDWAALS = 52262.1102 EELEC = -485208.3921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 247056.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318119.2389 EKtot = 78215.2952 EPtot = -396334.5341 BOND = 1366.3967 ANGLE = 3651.4355 DIHED = 5401.0091 1-4 NB = 1776.8008 1-4 EEL = 24402.2649 VDWAALS = 52921.0918 EELEC = -485853.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 247057.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318120.2664 EKtot = 77999.5068 EPtot = -396119.7732 BOND = 1350.5334 ANGLE = 3690.8152 DIHED = 5345.3228 1-4 NB = 1798.8676 1-4 EEL = 24427.4350 VDWAALS = 52176.2538 EELEC = -484909.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 247058.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318121.2567 EKtot = 78223.6871 EPtot = -396344.9437 BOND = 1347.7365 ANGLE = 3703.0324 DIHED = 5327.6607 1-4 NB = 1798.5723 1-4 EEL = 24334.1976 VDWAALS = 52086.3565 EELEC = -484942.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 247059.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318121.6923 EKtot = 78162.7551 EPtot = -396284.4473 BOND = 1382.6627 ANGLE = 3677.3727 DIHED = 5371.7697 1-4 NB = 1799.8633 1-4 EEL = 24349.9663 VDWAALS = 52263.1948 EELEC = -485129.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 247060.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318123.0080 EKtot = 78138.9996 EPtot = -396262.0076 BOND = 1421.4932 ANGLE = 3577.9129 DIHED = 5342.1812 1-4 NB = 1747.6953 1-4 EEL = 24397.1037 VDWAALS = 52468.3123 EELEC = -485216.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 247061.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318121.2757 EKtot = 77979.5995 EPtot = -396100.8752 BOND = 1349.9785 ANGLE = 3706.7454 DIHED = 5364.0896 1-4 NB = 1801.1686 1-4 EEL = 24371.6214 VDWAALS = 52362.9247 EELEC = -485057.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 247062.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318121.2742 EKtot = 77971.7872 EPtot = -396093.0614 BOND = 1393.9666 ANGLE = 3682.7575 DIHED = 5385.6820 1-4 NB = 1796.8532 1-4 EEL = 24421.9529 VDWAALS = 52108.1159 EELEC = -484882.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 247063.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318119.6319 EKtot = 78136.3964 EPtot = -396256.0283 BOND = 1409.3183 ANGLE = 3671.6287 DIHED = 5353.3232 1-4 NB = 1760.7132 1-4 EEL = 24349.4513 VDWAALS = 52635.9214 EELEC = -485436.3845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 247064.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318121.8697 EKtot = 78123.1225 EPtot = -396244.9922 BOND = 1430.0898 ANGLE = 3641.9572 DIHED = 5333.5147 1-4 NB = 1794.0426 1-4 EEL = 24409.1379 VDWAALS = 52696.3737 EELEC = -485550.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 247065.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318120.0799 EKtot = 77937.7514 EPtot = -396057.8313 BOND = 1366.8089 ANGLE = 3685.8839 DIHED = 5389.7002 1-4 NB = 1776.4099 1-4 EEL = 24359.4225 VDWAALS = 53038.9386 EELEC = -485674.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 247066.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318119.6194 EKtot = 77791.9670 EPtot = -395911.5864 BOND = 1411.4820 ANGLE = 3697.3805 DIHED = 5342.6771 1-4 NB = 1779.7908 1-4 EEL = 24299.7363 VDWAALS = 51774.6020 EELEC = -484217.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 247067.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318119.9924 EKtot = 77941.3191 EPtot = -396061.3116 BOND = 1376.7960 ANGLE = 3637.7360 DIHED = 5380.4012 1-4 NB = 1784.4295 1-4 EEL = 24377.0721 VDWAALS = 52403.3026 EELEC = -485021.0491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 247068.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318121.8960 EKtot = 78133.6105 EPtot = -396255.5065 BOND = 1378.4842 ANGLE = 3611.3655 DIHED = 5336.6775 1-4 NB = 1786.6368 1-4 EEL = 24383.0702 VDWAALS = 52244.9044 EELEC = -484996.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 247069.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318120.9378 EKtot = 77968.8650 EPtot = -396089.8028 BOND = 1372.6342 ANGLE = 3671.0139 DIHED = 5380.4574 1-4 NB = 1785.8178 1-4 EEL = 24429.3847 VDWAALS = 52193.4348 EELEC = -484922.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 247070.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318120.8969 EKtot = 78087.7634 EPtot = -396208.6603 BOND = 1402.2950 ANGLE = 3730.3364 DIHED = 5356.0983 1-4 NB = 1782.1582 1-4 EEL = 24377.5110 VDWAALS = 51893.9469 EELEC = -484751.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 247071.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318120.5072 EKtot = 78090.4389 EPtot = -396210.9461 BOND = 1350.9891 ANGLE = 3652.9990 DIHED = 5423.5989 1-4 NB = 1789.6966 1-4 EEL = 24365.4882 VDWAALS = 52086.9417 EELEC = -484880.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 247072.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -318120.5347 EKtot = 77637.9620 EPtot = -395758.4967 BOND = 1382.6453 ANGLE = 3619.2869 DIHED = 5367.6301 1-4 NB = 1783.4274 1-4 EEL = 24401.3997 VDWAALS = 52655.9767 EELEC = -484968.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 247073.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318121.1320 EKtot = 78185.9744 EPtot = -396307.1064 BOND = 1410.8692 ANGLE = 3689.4369 DIHED = 5361.3320 1-4 NB = 1789.2759 1-4 EEL = 24375.2281 VDWAALS = 52876.3129 EELEC = -485809.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 247074.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318122.4548 EKtot = 78501.1543 EPtot = -396623.6091 BOND = 1367.9897 ANGLE = 3701.4549 DIHED = 5353.4360 1-4 NB = 1774.9951 1-4 EEL = 24324.3044 VDWAALS = 52618.8024 EELEC = -485764.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 247075.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318120.9280 EKtot = 78299.0791 EPtot = -396420.0071 BOND = 1406.8554 ANGLE = 3684.6913 DIHED = 5350.4262 1-4 NB = 1794.9190 1-4 EEL = 24344.8212 VDWAALS = 52119.6962 EELEC = -485121.4165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 247076.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318121.6493 EKtot = 78118.4349 EPtot = -396240.0842 BOND = 1376.2259 ANGLE = 3739.9199 DIHED = 5400.5564 1-4 NB = 1769.3447 1-4 EEL = 24286.0496 VDWAALS = 52909.7795 EELEC = -485721.9603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 247077.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318118.9487 EKtot = 77819.6595 EPtot = -395938.6082 BOND = 1387.6348 ANGLE = 3636.6619 DIHED = 5373.3035 1-4 NB = 1799.9644 1-4 EEL = 24372.0543 VDWAALS = 51996.5862 EELEC = -484504.8132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 247078.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318121.4622 EKtot = 77991.2120 EPtot = -396112.6742 BOND = 1355.7182 ANGLE = 3694.8204 DIHED = 5361.0344 1-4 NB = 1799.6246 1-4 EEL = 24398.3328 VDWAALS = 52645.9263 EELEC = -485368.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 247079.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318120.9998 EKtot = 78195.2982 EPtot = -396316.2980 BOND = 1410.3539 ANGLE = 3682.0646 DIHED = 5352.2558 1-4 NB = 1778.6898 1-4 EEL = 24347.1924 VDWAALS = 52506.3788 EELEC = -485393.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 247080.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318120.7665 EKtot = 78235.4415 EPtot = -396356.2079 BOND = 1367.5716 ANGLE = 3735.5547 DIHED = 5306.0170 1-4 NB = 1798.8439 1-4 EEL = 24320.3589 VDWAALS = 52812.1826 EELEC = -485696.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 247081.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318120.9367 EKtot = 78232.9054 EPtot = -396353.8421 BOND = 1400.5747 ANGLE = 3634.5457 DIHED = 5361.5921 1-4 NB = 1773.6353 1-4 EEL = 24346.5767 VDWAALS = 52250.2026 EELEC = -485120.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 247082.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318120.0377 EKtot = 78164.1380 EPtot = -396284.1758 BOND = 1433.3471 ANGLE = 3741.9801 DIHED = 5377.0186 1-4 NB = 1786.3163 1-4 EEL = 24350.4861 VDWAALS = 52282.2187 EELEC = -485255.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 247083.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318119.3172 EKtot = 78301.8904 EPtot = -396421.2076 BOND = 1368.0172 ANGLE = 3727.1736 DIHED = 5382.2394 1-4 NB = 1793.3343 1-4 EEL = 24286.2710 VDWAALS = 52634.0171 EELEC = -485612.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 247084.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318119.1936 EKtot = 77756.5230 EPtot = -395875.7166 BOND = 1403.7194 ANGLE = 3747.4258 DIHED = 5344.1431 1-4 NB = 1764.7556 1-4 EEL = 24292.6825 VDWAALS = 52343.2374 EELEC = -484771.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 247085.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318121.7003 EKtot = 78184.3248 EPtot = -396306.0252 BOND = 1453.1059 ANGLE = 3602.1307 DIHED = 5343.0866 1-4 NB = 1792.1002 1-4 EEL = 24365.6619 VDWAALS = 52722.2716 EELEC = -485584.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 247086.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318121.2410 EKtot = 77895.3063 EPtot = -396016.5473 BOND = 1366.0576 ANGLE = 3717.2503 DIHED = 5382.0325 1-4 NB = 1807.1613 1-4 EEL = 24356.8785 VDWAALS = 52661.3585 EELEC = -485307.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 247087.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318122.3986 EKtot = 78468.9749 EPtot = -396591.3736 BOND = 1422.7021 ANGLE = 3688.3316 DIHED = 5327.3412 1-4 NB = 1771.7235 1-4 EEL = 24375.3437 VDWAALS = 52288.1008 EELEC = -485464.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 247088.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318120.7793 EKtot = 78158.6691 EPtot = -396279.4484 BOND = 1382.1157 ANGLE = 3716.5543 DIHED = 5381.8392 1-4 NB = 1795.5969 1-4 EEL = 24410.6907 VDWAALS = 52339.8368 EELEC = -485306.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 247089.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318121.6854 EKtot = 77994.3848 EPtot = -396116.0702 BOND = 1337.5938 ANGLE = 3684.6851 DIHED = 5326.0100 1-4 NB = 1790.6834 1-4 EEL = 24421.9865 VDWAALS = 51931.4415 EELEC = -484608.4703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 247090.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318119.9381 EKtot = 78261.9378 EPtot = -396381.8758 BOND = 1358.4520 ANGLE = 3658.7651 DIHED = 5391.0769 1-4 NB = 1786.9376 1-4 EEL = 24344.4193 VDWAALS = 51969.2523 EELEC = -484890.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 247091.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318119.8058 EKtot = 77948.7657 EPtot = -396068.5715 BOND = 1402.7165 ANGLE = 3608.0987 DIHED = 5353.9286 1-4 NB = 1800.4395 1-4 EEL = 24396.7762 VDWAALS = 52584.2040 EELEC = -485214.7351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 247092.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318121.4658 EKtot = 78045.3079 EPtot = -396166.7738 BOND = 1394.9993 ANGLE = 3665.8015 DIHED = 5348.8685 1-4 NB = 1801.3261 1-4 EEL = 24401.4903 VDWAALS = 52172.9985 EELEC = -484952.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 247093.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318119.4396 EKtot = 78272.0769 EPtot = -396391.5166 BOND = 1442.1471 ANGLE = 3692.9703 DIHED = 5374.5566 1-4 NB = 1801.9685 1-4 EEL = 24308.4809 VDWAALS = 52661.8096 EELEC = -485673.4496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 247094.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318121.6608 EKtot = 78354.9022 EPtot = -396476.5630 BOND = 1316.5628 ANGLE = 3732.6056 DIHED = 5372.1819 1-4 NB = 1784.9814 1-4 EEL = 24358.2993 VDWAALS = 52479.5315 EELEC = -485520.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 247095.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318120.7642 EKtot = 78161.6713 EPtot = -396282.4355 BOND = 1404.6575 ANGLE = 3659.1277 DIHED = 5388.7358 1-4 NB = 1810.4611 1-4 EEL = 24406.3731 VDWAALS = 52134.1411 EELEC = -485085.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 247096.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318121.6457 EKtot = 77942.2466 EPtot = -396063.8924 BOND = 1386.2229 ANGLE = 3719.8159 DIHED = 5365.5821 1-4 NB = 1804.6594 1-4 EEL = 24357.0904 VDWAALS = 52564.8862 EELEC = -485262.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 247097.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318120.4584 EKtot = 78012.9105 EPtot = -396133.3689 BOND = 1412.3664 ANGLE = 3664.3523 DIHED = 5373.6466 1-4 NB = 1778.6287 1-4 EEL = 24298.4955 VDWAALS = 52514.5676 EELEC = -485175.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 247098.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318119.5069 EKtot = 77958.0138 EPtot = -396077.5207 BOND = 1332.4446 ANGLE = 3640.2744 DIHED = 5389.0989 1-4 NB = 1831.2956 1-4 EEL = 24411.7992 VDWAALS = 52656.1611 EELEC = -485338.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 247099.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318119.9158 EKtot = 77806.8316 EPtot = -395926.7474 BOND = 1352.8166 ANGLE = 3738.8695 DIHED = 5353.9680 1-4 NB = 1803.6852 1-4 EEL = 24413.3428 VDWAALS = 52910.5263 EELEC = -485499.9557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 247100.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318120.4961 EKtot = 78196.9627 EPtot = -396317.4587 BOND = 1406.9978 ANGLE = 3702.0681 DIHED = 5390.9959 1-4 NB = 1793.6789 1-4 EEL = 24324.9839 VDWAALS = 52298.3153 EELEC = -485234.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 247101.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318120.8356 EKtot = 78030.7283 EPtot = -396151.5639 BOND = 1435.7199 ANGLE = 3685.0918 DIHED = 5417.5082 1-4 NB = 1776.4592 1-4 EEL = 24264.5317 VDWAALS = 52196.4854 EELEC = -484927.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 247102.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318121.5086 EKtot = 78181.6960 EPtot = -396303.2046 BOND = 1439.8869 ANGLE = 3742.4416 DIHED = 5392.0661 1-4 NB = 1729.2424 1-4 EEL = 24261.6219 VDWAALS = 52210.0844 EELEC = -485078.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 247103.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318120.3290 EKtot = 77938.5071 EPtot = -396058.8360 BOND = 1388.1783 ANGLE = 3722.2930 DIHED = 5388.3356 1-4 NB = 1765.9950 1-4 EEL = 24310.6840 VDWAALS = 52292.2842 EELEC = -484926.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 247104.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318121.5546 EKtot = 77829.1216 EPtot = -395950.6762 BOND = 1411.6740 ANGLE = 3674.6845 DIHED = 5369.5989 1-4 NB = 1801.3579 1-4 EEL = 24427.9334 VDWAALS = 52193.4357 EELEC = -484829.3607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 247105.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318123.5203 EKtot = 78171.5686 EPtot = -396295.0889 BOND = 1361.6649 ANGLE = 3655.9157 DIHED = 5381.3060 1-4 NB = 1832.9593 1-4 EEL = 24400.4134 VDWAALS = 52578.7032 EELEC = -485506.0515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 247106.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318121.1099 EKtot = 78261.1465 EPtot = -396382.2563 BOND = 1402.2307 ANGLE = 3645.5769 DIHED = 5377.4909 1-4 NB = 1795.0630 1-4 EEL = 24308.2854 VDWAALS = 53032.1699 EELEC = -485943.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 247107.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318120.7292 EKtot = 78044.8892 EPtot = -396165.6183 BOND = 1431.8956 ANGLE = 3693.9719 DIHED = 5404.0678 1-4 NB = 1753.4203 1-4 EEL = 24328.0688 VDWAALS = 51749.0966 EELEC = -484526.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 247108.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318120.2407 EKtot = 78274.6355 EPtot = -396394.8762 BOND = 1393.9245 ANGLE = 3643.6280 DIHED = 5365.8454 1-4 NB = 1795.3839 1-4 EEL = 24375.8772 VDWAALS = 52155.0545 EELEC = -485124.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 247109.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318120.6883 EKtot = 78019.8187 EPtot = -396140.5069 BOND = 1397.8101 ANGLE = 3668.8349 DIHED = 5360.5357 1-4 NB = 1769.3454 1-4 EEL = 24367.7622 VDWAALS = 52292.9789 EELEC = -484997.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 247110.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318119.2981 EKtot = 78110.4520 EPtot = -396229.7500 BOND = 1398.6475 ANGLE = 3718.6439 DIHED = 5343.1536 1-4 NB = 1793.3401 1-4 EEL = 24320.5500 VDWAALS = 52580.4194 EELEC = -485384.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 247111.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318122.1059 EKtot = 78311.4540 EPtot = -396433.5599 BOND = 1399.2390 ANGLE = 3625.2088 DIHED = 5366.4700 1-4 NB = 1800.2429 1-4 EEL = 24347.3315 VDWAALS = 52857.3211 EELEC = -485829.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 247112.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318119.6179 EKtot = 78035.9047 EPtot = -396155.5227 BOND = 1422.0015 ANGLE = 3766.0683 DIHED = 5363.2711 1-4 NB = 1742.1746 1-4 EEL = 24356.4640 VDWAALS = 52399.9576 EELEC = -485205.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 247113.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318121.4967 EKtot = 78041.4129 EPtot = -396162.9096 BOND = 1371.9370 ANGLE = 3655.4949 DIHED = 5371.9577 1-4 NB = 1782.0116 1-4 EEL = 24409.8648 VDWAALS = 52533.3474 EELEC = -485287.5230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 247114.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318121.7335 EKtot = 78286.2499 EPtot = -396407.9834 BOND = 1410.6115 ANGLE = 3705.5074 DIHED = 5347.6780 1-4 NB = 1772.6298 1-4 EEL = 24345.7821 VDWAALS = 52395.2687 EELEC = -485385.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 247115.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318121.5590 EKtot = 78239.9891 EPtot = -396361.5481 BOND = 1434.3812 ANGLE = 3737.9772 DIHED = 5356.9637 1-4 NB = 1754.7113 1-4 EEL = 24383.5693 VDWAALS = 52187.9734 EELEC = -485217.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 247116.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318119.8472 EKtot = 78054.1114 EPtot = -396173.9586 BOND = 1449.6765 ANGLE = 3742.2356 DIHED = 5373.3891 1-4 NB = 1782.9523 1-4 EEL = 24297.7141 VDWAALS = 52409.9122 EELEC = -485229.8384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 247117.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318121.6154 EKtot = 77879.2765 EPtot = -396000.8919 BOND = 1370.1075 ANGLE = 3727.5253 DIHED = 5419.8692 1-4 NB = 1806.2974 1-4 EEL = 24343.4410 VDWAALS = 52049.0721 EELEC = -484717.2044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 247118.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318121.5500 EKtot = 78407.7204 EPtot = -396529.2705 BOND = 1385.0159 ANGLE = 3717.0259 DIHED = 5398.4895 1-4 NB = 1789.5379 1-4 EEL = 24370.0440 VDWAALS = 52311.0069 EELEC = -485500.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 247119.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318122.1456 EKtot = 77941.0294 EPtot = -396063.1750 BOND = 1408.6905 ANGLE = 3692.6356 DIHED = 5342.0300 1-4 NB = 1809.2687 1-4 EEL = 24387.7286 VDWAALS = 52575.8776 EELEC = -485279.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 247120.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318121.3004 EKtot = 78050.9376 EPtot = -396172.2380 BOND = 1392.9947 ANGLE = 3743.1810 DIHED = 5398.9814 1-4 NB = 1799.0027 1-4 EEL = 24348.3583 VDWAALS = 52062.5420 EELEC = -484917.2982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 247121.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318122.6096 EKtot = 78448.1141 EPtot = -396570.7237 BOND = 1414.3943 ANGLE = 3724.2810 DIHED = 5392.0926 1-4 NB = 1785.6515 1-4 EEL = 24396.3865 VDWAALS = 51976.0530 EELEC = -485259.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 247122.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318121.0445 EKtot = 78433.5578 EPtot = -396554.6023 BOND = 1439.6330 ANGLE = 3761.6560 DIHED = 5396.2409 1-4 NB = 1776.6227 1-4 EEL = 24343.5177 VDWAALS = 52013.5421 EELEC = -485285.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 247123.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318121.1472 EKtot = 77973.3101 EPtot = -396094.4573 BOND = 1413.4929 ANGLE = 3746.5060 DIHED = 5349.2852 1-4 NB = 1797.8672 1-4 EEL = 24339.5661 VDWAALS = 52326.8211 EELEC = -485067.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 247124.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318123.1065 EKtot = 78062.6359 EPtot = -396185.7425 BOND = 1407.1749 ANGLE = 3696.2278 DIHED = 5346.4359 1-4 NB = 1805.2600 1-4 EEL = 24426.3339 VDWAALS = 52418.3589 EELEC = -485285.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 247125.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318121.2872 EKtot = 78210.3439 EPtot = -396331.6311 BOND = 1334.1296 ANGLE = 3731.0614 DIHED = 5365.8091 1-4 NB = 1782.6613 1-4 EEL = 24346.8243 VDWAALS = 52268.0217 EELEC = -485160.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 247126.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318120.9644 EKtot = 78507.2094 EPtot = -396628.1739 BOND = 1449.6722 ANGLE = 3670.7098 DIHED = 5315.4590 1-4 NB = 1800.4869 1-4 EEL = 24341.8582 VDWAALS = 52100.1406 EELEC = -485306.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 247127.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318120.2290 EKtot = 78252.5369 EPtot = -396372.7659 BOND = 1354.1912 ANGLE = 3807.6103 DIHED = 5356.9100 1-4 NB = 1795.2535 1-4 EEL = 24312.4973 VDWAALS = 52719.9826 EELEC = -485719.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 247128.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318122.5366 EKtot = 78204.6221 EPtot = -396327.1587 BOND = 1387.2762 ANGLE = 3721.7632 DIHED = 5378.0557 1-4 NB = 1772.5508 1-4 EEL = 24339.7526 VDWAALS = 52031.6421 EELEC = -484958.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5247E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 247129.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318119.1857 EKtot = 77841.0515 EPtot = -395960.2372 BOND = 1441.9138 ANGLE = 3717.7292 DIHED = 5376.1553 1-4 NB = 1789.5451 1-4 EEL = 24402.8323 VDWAALS = 52816.6681 EELEC = -485505.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 247130.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318121.5656 EKtot = 78108.9588 EPtot = -396230.5244 BOND = 1396.5762 ANGLE = 3780.8392 DIHED = 5397.7301 1-4 NB = 1818.6891 1-4 EEL = 24333.4318 VDWAALS = 52421.1629 EELEC = -485378.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 247131.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318121.5004 EKtot = 78143.5436 EPtot = -396265.0441 BOND = 1374.7226 ANGLE = 3779.7800 DIHED = 5384.8262 1-4 NB = 1791.9003 1-4 EEL = 24335.7267 VDWAALS = 52206.6575 EELEC = -485138.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 247132.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318123.0453 EKtot = 78148.6166 EPtot = -396271.6619 BOND = 1375.9159 ANGLE = 3685.2363 DIHED = 5337.1773 1-4 NB = 1809.1268 1-4 EEL = 24336.0479 VDWAALS = 52474.2245 EELEC = -485289.3907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 247133.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318121.6994 EKtot = 78267.6319 EPtot = -396389.3313 BOND = 1469.3186 ANGLE = 3694.4683 DIHED = 5384.8574 1-4 NB = 1789.6828 1-4 EEL = 24257.2554 VDWAALS = 52493.1119 EELEC = -485478.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 247134.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318120.5339 EKtot = 77810.2283 EPtot = -395930.7622 BOND = 1387.5031 ANGLE = 3681.6078 DIHED = 5346.0947 1-4 NB = 1774.7674 1-4 EEL = 24304.5440 VDWAALS = 52203.7817 EELEC = -484629.0609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 247135.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318120.8788 EKtot = 78054.6674 EPtot = -396175.5462 BOND = 1362.7128 ANGLE = 3662.3804 DIHED = 5341.8698 1-4 NB = 1774.7148 1-4 EEL = 24340.0953 VDWAALS = 52312.1132 EELEC = -484969.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 247136.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318121.6048 EKtot = 78291.7443 EPtot = -396413.3492 BOND = 1389.0397 ANGLE = 3685.3235 DIHED = 5355.7163 1-4 NB = 1780.1902 1-4 EEL = 24405.1018 VDWAALS = 52579.0889 EELEC = -485607.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 247137.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318121.1909 EKtot = 78288.0862 EPtot = -396409.2771 BOND = 1380.7118 ANGLE = 3757.8488 DIHED = 5363.1097 1-4 NB = 1770.1043 1-4 EEL = 24380.9551 VDWAALS = 52069.3040 EELEC = -485131.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 247138.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318120.7094 EKtot = 78210.3506 EPtot = -396331.0601 BOND = 1370.0536 ANGLE = 3712.8512 DIHED = 5433.0208 1-4 NB = 1785.9161 1-4 EEL = 24366.9497 VDWAALS = 52468.7727 EELEC = -485468.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 247139.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318120.3097 EKtot = 77932.4708 EPtot = -396052.7805 BOND = 1406.8871 ANGLE = 3655.0444 DIHED = 5405.9209 1-4 NB = 1791.8940 1-4 EEL = 24412.4359 VDWAALS = 52576.8638 EELEC = -485301.8266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 247140.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318119.9329 EKtot = 78078.4430 EPtot = -396198.3759 BOND = 1373.8003 ANGLE = 3730.3516 DIHED = 5383.0752 1-4 NB = 1783.0368 1-4 EEL = 24392.7632 VDWAALS = 52700.6078 EELEC = -485562.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 247141.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318119.5096 EKtot = 78057.8448 EPtot = -396177.3545 BOND = 1356.6946 ANGLE = 3697.6624 DIHED = 5359.4705 1-4 NB = 1833.9889 1-4 EEL = 24382.8336 VDWAALS = 52608.3804 EELEC = -485416.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 247142.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318121.1878 EKtot = 78096.1738 EPtot = -396217.3615 BOND = 1353.5612 ANGLE = 3731.3532 DIHED = 5384.2290 1-4 NB = 1785.2377 1-4 EEL = 24357.2594 VDWAALS = 52854.5820 EELEC = -485683.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 247143.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318121.1356 EKtot = 78135.7575 EPtot = -396256.8931 BOND = 1335.8075 ANGLE = 3736.1755 DIHED = 5372.5720 1-4 NB = 1753.3517 1-4 EEL = 24310.1673 VDWAALS = 52247.8248 EELEC = -485012.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 247144.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318121.2467 EKtot = 78064.3939 EPtot = -396185.6405 BOND = 1373.1898 ANGLE = 3659.9849 DIHED = 5344.7585 1-4 NB = 1797.7811 1-4 EEL = 24406.3638 VDWAALS = 52410.3902 EELEC = -485178.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 247145.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318121.4773 EKtot = 78090.3217 EPtot = -396211.7991 BOND = 1410.5412 ANGLE = 3715.3201 DIHED = 5407.6526 1-4 NB = 1785.9043 1-4 EEL = 24282.0144 VDWAALS = 52313.9452 EELEC = -485127.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 247146.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318122.8838 EKtot = 78036.9982 EPtot = -396159.8820 BOND = 1381.3708 ANGLE = 3733.0130 DIHED = 5368.5823 1-4 NB = 1783.0310 1-4 EEL = 24324.6334 VDWAALS = 52845.0525 EELEC = -485595.5649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 247147.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318121.5113 EKtot = 78015.1660 EPtot = -396136.6773 BOND = 1383.8037 ANGLE = 3612.1594 DIHED = 5372.8604 1-4 NB = 1833.8620 1-4 EEL = 24357.5460 VDWAALS = 51798.7047 EELEC = -484495.6135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 247148.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318120.9926 EKtot = 78185.2439 EPtot = -396306.2365 BOND = 1386.5006 ANGLE = 3660.5641 DIHED = 5314.4654 1-4 NB = 1789.2593 1-4 EEL = 24391.4622 VDWAALS = 52983.5492 EELEC = -485832.0372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 247149.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318122.0329 EKtot = 78280.3633 EPtot = -396402.3962 BOND = 1417.8396 ANGLE = 3667.8617 DIHED = 5370.6288 1-4 NB = 1746.9887 1-4 EEL = 24325.4040 VDWAALS = 52395.4893 EELEC = -485326.6083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 247150.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318121.3173 EKtot = 77963.5496 EPtot = -396084.8670 BOND = 1353.5382 ANGLE = 3601.4440 DIHED = 5396.1568 1-4 NB = 1772.9322 1-4 EEL = 24375.4301 VDWAALS = 52279.6148 EELEC = -484863.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 247151.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318123.0140 EKtot = 78064.6490 EPtot = -396187.6630 BOND = 1370.2443 ANGLE = 3611.7465 DIHED = 5329.2751 1-4 NB = 1786.9377 1-4 EEL = 24325.1766 VDWAALS = 52604.9029 EELEC = -485215.9461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 247152.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318121.3407 EKtot = 78168.7478 EPtot = -396290.0885 BOND = 1362.6402 ANGLE = 3685.3144 DIHED = 5340.0611 1-4 NB = 1783.6527 1-4 EEL = 24370.2658 VDWAALS = 52348.4931 EELEC = -485180.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 247153.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318122.4038 EKtot = 78374.2181 EPtot = -396496.6218 BOND = 1367.4111 ANGLE = 3624.2142 DIHED = 5329.5620 1-4 NB = 1818.8558 1-4 EEL = 24378.9543 VDWAALS = 52482.1897 EELEC = -485497.8088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 247154.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318121.2662 EKtot = 78182.2088 EPtot = -396303.4750 BOND = 1381.5582 ANGLE = 3703.8511 DIHED = 5392.0909 1-4 NB = 1776.8972 1-4 EEL = 24237.1368 VDWAALS = 53048.0582 EELEC = -485843.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 247155.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318122.9398 EKtot = 78375.9962 EPtot = -396498.9359 BOND = 1320.2743 ANGLE = 3672.6836 DIHED = 5380.9543 1-4 NB = 1778.7091 1-4 EEL = 24322.6827 VDWAALS = 52195.9503 EELEC = -485170.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 247156.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318121.5695 EKtot = 77797.5150 EPtot = -395919.0846 BOND = 1367.4432 ANGLE = 3701.6575 DIHED = 5342.6203 1-4 NB = 1763.4548 1-4 EEL = 24321.0769 VDWAALS = 52291.9914 EELEC = -484707.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 247157.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318121.8511 EKtot = 78128.6136 EPtot = -396250.4646 BOND = 1352.3115 ANGLE = 3718.7671 DIHED = 5408.5272 1-4 NB = 1782.5092 1-4 EEL = 24318.2303 VDWAALS = 52769.0020 EELEC = -485599.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 247158.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318119.9449 EKtot = 78215.4665 EPtot = -396335.4113 BOND = 1404.1032 ANGLE = 3640.7107 DIHED = 5383.3888 1-4 NB = 1774.9002 1-4 EEL = 24313.8925 VDWAALS = 52689.8284 EELEC = -485542.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 247159.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318120.9162 EKtot = 78277.5008 EPtot = -396398.4169 BOND = 1418.2389 ANGLE = 3719.8756 DIHED = 5343.1114 1-4 NB = 1769.2714 1-4 EEL = 24370.5231 VDWAALS = 52358.2323 EELEC = -485377.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 247160.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318121.4955 EKtot = 78118.2381 EPtot = -396239.7336 BOND = 1348.8394 ANGLE = 3615.8148 DIHED = 5353.7727 1-4 NB = 1771.4891 1-4 EEL = 24408.8560 VDWAALS = 52624.9883 EELEC = -485363.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 247161.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318119.7571 EKtot = 78210.1649 EPtot = -396329.9220 BOND = 1402.2371 ANGLE = 3686.8143 DIHED = 5341.4568 1-4 NB = 1797.7664 1-4 EEL = 24376.4799 VDWAALS = 52443.5524 EELEC = -485378.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 247162.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318120.2836 EKtot = 78164.6777 EPtot = -396284.9613 BOND = 1356.2456 ANGLE = 3727.1189 DIHED = 5364.2717 1-4 NB = 1780.8158 1-4 EEL = 24391.6017 VDWAALS = 52150.1755 EELEC = -485055.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 247163.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318119.8069 EKtot = 78143.5777 EPtot = -396263.3845 BOND = 1378.9630 ANGLE = 3764.0888 DIHED = 5319.8864 1-4 NB = 1796.2660 1-4 EEL = 24440.9783 VDWAALS = 52320.4405 EELEC = -485284.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 247164.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318121.6159 EKtot = 78075.1509 EPtot = -396196.7668 BOND = 1399.7905 ANGLE = 3778.1874 DIHED = 5337.4536 1-4 NB = 1752.6644 1-4 EEL = 24263.3388 VDWAALS = 53093.6560 EELEC = -485821.8574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 247165.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318120.9084 EKtot = 77982.3808 EPtot = -396103.2892 BOND = 1381.7709 ANGLE = 3719.9516 DIHED = 5394.4061 1-4 NB = 1789.9952 1-4 EEL = 24314.7939 VDWAALS = 52600.7138 EELEC = -485304.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 247166.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318119.9845 EKtot = 78044.3036 EPtot = -396164.2882 BOND = 1466.3554 ANGLE = 3700.3882 DIHED = 5401.8556 1-4 NB = 1780.3157 1-4 EEL = 24371.9423 VDWAALS = 52179.0141 EELEC = -485064.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 247167.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318120.2429 EKtot = 77820.7122 EPtot = -395940.9551 BOND = 1386.8795 ANGLE = 3801.4869 DIHED = 5351.6543 1-4 NB = 1759.7220 1-4 EEL = 24298.2443 VDWAALS = 52634.1653 EELEC = -485173.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9474E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 247168.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318121.8142 EKtot = 78267.8810 EPtot = -396389.6952 BOND = 1417.3612 ANGLE = 3677.3674 DIHED = 5376.1959 1-4 NB = 1789.8275 1-4 EEL = 24260.9570 VDWAALS = 52649.7267 EELEC = -485561.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 247169.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318120.5857 EKtot = 77835.0852 EPtot = -395955.6709 BOND = 1368.6608 ANGLE = 3660.6617 DIHED = 5348.6234 1-4 NB = 1793.0397 1-4 EEL = 24377.2353 VDWAALS = 51803.8465 EELEC = -484307.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 247170.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318120.8399 EKtot = 78133.4010 EPtot = -396254.2409 BOND = 1382.6116 ANGLE = 3653.2248 DIHED = 5359.9049 1-4 NB = 1792.7777 1-4 EEL = 24352.5061 VDWAALS = 53254.4651 EELEC = -486049.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 247171.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318120.4135 EKtot = 78061.7050 EPtot = -396182.1186 BOND = 1401.0497 ANGLE = 3679.3342 DIHED = 5322.2061 1-4 NB = 1793.7604 1-4 EEL = 24353.3333 VDWAALS = 52455.3556 EELEC = -485187.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 247172.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318120.0820 EKtot = 77917.8602 EPtot = -396037.9422 BOND = 1400.6236 ANGLE = 3666.3526 DIHED = 5337.4558 1-4 NB = 1791.0490 1-4 EEL = 24312.3218 VDWAALS = 52755.6674 EELEC = -485301.4124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 247173.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318120.0345 EKtot = 77998.8936 EPtot = -396118.9281 BOND = 1350.6826 ANGLE = 3737.6901 DIHED = 5403.0376 1-4 NB = 1787.9785 1-4 EEL = 24365.6507 VDWAALS = 52840.7748 EELEC = -485604.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 247174.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318121.9972 EKtot = 78014.4749 EPtot = -396136.4721 BOND = 1392.1650 ANGLE = 3725.7907 DIHED = 5354.9123 1-4 NB = 1771.8884 1-4 EEL = 24319.6856 VDWAALS = 52323.0941 EELEC = -485024.0082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 247175.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318120.9032 EKtot = 78087.1775 EPtot = -396208.0807 BOND = 1440.6915 ANGLE = 3690.0868 DIHED = 5335.0580 1-4 NB = 1792.7153 1-4 EEL = 24334.0704 VDWAALS = 52553.6866 EELEC = -485354.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 247176.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318121.5367 EKtot = 78087.1888 EPtot = -396208.7255 BOND = 1398.3000 ANGLE = 3706.1422 DIHED = 5359.7329 1-4 NB = 1759.3160 1-4 EEL = 24387.3345 VDWAALS = 51828.3531 EELEC = -484647.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 247177.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318122.3508 EKtot = 78296.8144 EPtot = -396419.1652 BOND = 1398.8159 ANGLE = 3648.1727 DIHED = 5392.9945 1-4 NB = 1771.6052 1-4 EEL = 24374.0014 VDWAALS = 52718.8962 EELEC = -485723.6510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 247178.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.9901 EKtot = 78021.2410 EPtot = -396142.2312 BOND = 1357.4169 ANGLE = 3740.7874 DIHED = 5375.4527 1-4 NB = 1783.7949 1-4 EEL = 24279.7991 VDWAALS = 52265.7414 EELEC = -484945.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 247179.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318122.3891 EKtot = 78296.2692 EPtot = -396418.6582 BOND = 1427.4430 ANGLE = 3654.7733 DIHED = 5344.3673 1-4 NB = 1802.7393 1-4 EEL = 24304.1785 VDWAALS = 52459.9044 EELEC = -485412.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 247180.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318121.5474 EKtot = 78366.0123 EPtot = -396487.5596 BOND = 1453.4448 ANGLE = 3644.2091 DIHED = 5306.7654 1-4 NB = 1782.4058 1-4 EEL = 24324.6824 VDWAALS = 52075.8280 EELEC = -485074.8951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 247181.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318120.8786 EKtot = 78286.0211 EPtot = -396406.8997 BOND = 1303.5139 ANGLE = 3757.6051 DIHED = 5333.8958 1-4 NB = 1819.1682 1-4 EEL = 24319.7512 VDWAALS = 53183.7761 EELEC = -486124.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2840E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 247182.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318121.9639 EKtot = 78261.8925 EPtot = -396383.8564 BOND = 1353.9457 ANGLE = 3720.7317 DIHED = 5382.8032 1-4 NB = 1789.7038 1-4 EEL = 24308.7409 VDWAALS = 52011.6440 EELEC = -484951.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 247183.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318122.9118 EKtot = 77994.4191 EPtot = -396117.3310 BOND = 1363.1720 ANGLE = 3695.8888 DIHED = 5352.8143 1-4 NB = 1817.5040 1-4 EEL = 24413.6193 VDWAALS = 52546.6926 EELEC = -485307.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 247184.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318122.5015 EKtot = 78297.2052 EPtot = -396419.7067 BOND = 1387.9881 ANGLE = 3727.9210 DIHED = 5374.5861 1-4 NB = 1809.7741 1-4 EEL = 24303.0648 VDWAALS = 52189.3318 EELEC = -485212.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 247185.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318121.5444 EKtot = 78424.9377 EPtot = -396546.4821 BOND = 1432.8630 ANGLE = 3723.6362 DIHED = 5327.2830 1-4 NB = 1786.7448 1-4 EEL = 24340.6552 VDWAALS = 52493.2605 EELEC = -485650.9247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 247186.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318120.8590 EKtot = 78083.6088 EPtot = -396204.4679 BOND = 1366.6445 ANGLE = 3652.7184 DIHED = 5365.5452 1-4 NB = 1813.7134 1-4 EEL = 24339.9752 VDWAALS = 52663.7999 EELEC = -485406.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 247187.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318122.3036 EKtot = 78181.2567 EPtot = -396303.5603 BOND = 1380.0438 ANGLE = 3664.4287 DIHED = 5383.4411 1-4 NB = 1810.1164 1-4 EEL = 24368.5478 VDWAALS = 52118.2911 EELEC = -485028.4293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 247188.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318120.9560 EKtot = 77943.8088 EPtot = -396064.7648 BOND = 1428.0845 ANGLE = 3586.9441 DIHED = 5409.0888 1-4 NB = 1810.0397 1-4 EEL = 24338.7502 VDWAALS = 52844.5750 EELEC = -485482.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 247189.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318121.1057 EKtot = 77942.5684 EPtot = -396063.6741 BOND = 1378.4579 ANGLE = 3680.6508 DIHED = 5381.8362 1-4 NB = 1790.0837 1-4 EEL = 24328.4118 VDWAALS = 53434.2844 EELEC = -486057.3989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 247190.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318121.8349 EKtot = 78242.5282 EPtot = -396364.3631 BOND = 1410.8791 ANGLE = 3639.4498 DIHED = 5384.8621 1-4 NB = 1757.4684 1-4 EEL = 24365.4915 VDWAALS = 52610.6210 EELEC = -485533.1350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 247191.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318120.7006 EKtot = 77718.0138 EPtot = -395838.7144 BOND = 1367.1847 ANGLE = 3692.3205 DIHED = 5349.7880 1-4 NB = 1779.1493 1-4 EEL = 24352.9444 VDWAALS = 52642.9622 EELEC = -485023.0635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 247192.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318121.5762 EKtot = 78377.1169 EPtot = -396498.6931 BOND = 1364.7049 ANGLE = 3714.5041 DIHED = 5356.8982 1-4 NB = 1768.6698 1-4 EEL = 24398.6277 VDWAALS = 52350.0284 EELEC = -485452.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 247193.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318119.8651 EKtot = 78152.3973 EPtot = -396272.2625 BOND = 1365.6090 ANGLE = 3659.4927 DIHED = 5377.6827 1-4 NB = 1780.5756 1-4 EEL = 24351.8170 VDWAALS = 52667.4600 EELEC = -485474.8996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 247194.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318119.7706 EKtot = 78217.7495 EPtot = -396337.5201 BOND = 1362.3638 ANGLE = 3710.0832 DIHED = 5352.1539 1-4 NB = 1781.9911 1-4 EEL = 24408.9645 VDWAALS = 52668.4950 EELEC = -485621.5715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 247195.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318120.7265 EKtot = 78194.5822 EPtot = -396315.3087 BOND = 1409.3808 ANGLE = 3580.6846 DIHED = 5337.5974 1-4 NB = 1797.5089 1-4 EEL = 24373.5210 VDWAALS = 52233.6003 EELEC = -485047.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 247196.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318121.3325 EKtot = 78039.8846 EPtot = -396161.2171 BOND = 1433.1540 ANGLE = 3717.2578 DIHED = 5395.1166 1-4 NB = 1745.3292 1-4 EEL = 24255.8002 VDWAALS = 51711.5948 EELEC = -484419.4698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 247197.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318120.0706 EKtot = 78110.9567 EPtot = -396231.0273 BOND = 1375.0567 ANGLE = 3714.6809 DIHED = 5345.7627 1-4 NB = 1797.7348 1-4 EEL = 24386.4772 VDWAALS = 51712.7189 EELEC = -484563.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 247198.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318119.2131 EKtot = 77992.8443 EPtot = -396112.0574 BOND = 1396.1859 ANGLE = 3645.3977 DIHED = 5369.9787 1-4 NB = 1771.2033 1-4 EEL = 24306.8535 VDWAALS = 52565.0783 EELEC = -485166.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 247199.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318121.7665 EKtot = 78027.5082 EPtot = -396149.2747 BOND = 1361.8005 ANGLE = 3606.9936 DIHED = 5396.1716 1-4 NB = 1815.1181 1-4 EEL = 24362.0129 VDWAALS = 52875.6896 EELEC = -485567.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 247200.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318121.6831 EKtot = 78163.5037 EPtot = -396285.1868 BOND = 1409.1084 ANGLE = 3658.8833 DIHED = 5357.3550 1-4 NB = 1803.8564 1-4 EEL = 24388.1688 VDWAALS = 52766.7721 EELEC = -485669.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 247201.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318121.7880 EKtot = 78365.6994 EPtot = -396487.4874 BOND = 1334.9344 ANGLE = 3726.1507 DIHED = 5388.9511 1-4 NB = 1769.5985 1-4 EEL = 24371.6866 VDWAALS = 52491.5744 EELEC = -485570.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 247202.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318122.0445 EKtot = 77983.1270 EPtot = -396105.1715 BOND = 1412.1040 ANGLE = 3749.4251 DIHED = 5390.7547 1-4 NB = 1802.0266 1-4 EEL = 24341.5147 VDWAALS = 51936.2170 EELEC = -484737.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 247203.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318121.4976 EKtot = 78025.9580 EPtot = -396147.4555 BOND = 1391.8836 ANGLE = 3762.1419 DIHED = 5389.9048 1-4 NB = 1783.4906 1-4 EEL = 24375.5352 VDWAALS = 51967.0755 EELEC = -484817.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 247204.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318120.3880 EKtot = 78380.4933 EPtot = -396500.8813 BOND = 1409.3694 ANGLE = 3663.5215 DIHED = 5355.1413 1-4 NB = 1767.8857 1-4 EEL = 24341.2525 VDWAALS = 52832.0440 EELEC = -485870.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5283E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 247205.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318121.6938 EKtot = 78106.0041 EPtot = -396227.6980 BOND = 1354.8635 ANGLE = 3692.8155 DIHED = 5375.0397 1-4 NB = 1806.3226 1-4 EEL = 24393.5944 VDWAALS = 52460.6063 EELEC = -485310.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 247206.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318121.5658 EKtot = 78270.5252 EPtot = -396392.0911 BOND = 1340.1983 ANGLE = 3671.6124 DIHED = 5383.5766 1-4 NB = 1793.0698 1-4 EEL = 24332.9468 VDWAALS = 52728.1169 EELEC = -485641.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 247207.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318119.7960 EKtot = 77931.1424 EPtot = -396050.9384 BOND = 1380.9428 ANGLE = 3724.2666 DIHED = 5391.9724 1-4 NB = 1782.3147 1-4 EEL = 24347.1565 VDWAALS = 52349.7130 EELEC = -485027.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 247208.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318121.8431 EKtot = 78300.1143 EPtot = -396421.9574 BOND = 1370.5944 ANGLE = 3720.5818 DIHED = 5341.2722 1-4 NB = 1794.3067 1-4 EEL = 24332.2370 VDWAALS = 52245.3047 EELEC = -485226.2543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 247209.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318121.2564 EKtot = 78074.1801 EPtot = -396195.4365 BOND = 1344.0468 ANGLE = 3748.5024 DIHED = 5386.8002 1-4 NB = 1800.3394 1-4 EEL = 24275.3001 VDWAALS = 52463.7841 EELEC = -485214.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 247210.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318122.0608 EKtot = 78181.7449 EPtot = -396303.8057 BOND = 1369.4313 ANGLE = 3760.7754 DIHED = 5347.1891 1-4 NB = 1786.7423 1-4 EEL = 24358.1884 VDWAALS = 52956.5131 EELEC = -485882.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 247211.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318121.7647 EKtot = 78055.3193 EPtot = -396177.0840 BOND = 1405.8846 ANGLE = 3711.9008 DIHED = 5387.6288 1-4 NB = 1799.7260 1-4 EEL = 24368.8367 VDWAALS = 52343.4925 EELEC = -485194.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 247212.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318121.3675 EKtot = 77992.9142 EPtot = -396114.2817 BOND = 1396.2302 ANGLE = 3696.9980 DIHED = 5360.4079 1-4 NB = 1777.6514 1-4 EEL = 24233.7567 VDWAALS = 52371.8041 EELEC = -484951.1299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 247213.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318120.7556 EKtot = 78122.3041 EPtot = -396243.0597 BOND = 1391.8822 ANGLE = 3737.1579 DIHED = 5325.0506 1-4 NB = 1783.5109 1-4 EEL = 24376.1634 VDWAALS = 52241.9105 EELEC = -485098.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 247214.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318121.8844 EKtot = 78226.6571 EPtot = -396348.5415 BOND = 1424.5134 ANGLE = 3693.3214 DIHED = 5344.3068 1-4 NB = 1773.1075 1-4 EEL = 24325.4772 VDWAALS = 52784.7770 EELEC = -485694.0448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 247215.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318120.6921 EKtot = 77978.3551 EPtot = -396099.0472 BOND = 1424.5998 ANGLE = 3758.7382 DIHED = 5370.1544 1-4 NB = 1760.6740 1-4 EEL = 24348.8400 VDWAALS = 52719.8420 EELEC = -485481.8956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 247216.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318120.7129 EKtot = 78064.3791 EPtot = -396185.0920 BOND = 1378.2672 ANGLE = 3687.0454 DIHED = 5373.1397 1-4 NB = 1787.8584 1-4 EEL = 24359.2319 VDWAALS = 52153.0253 EELEC = -484923.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 247217.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318121.2593 EKtot = 78167.0109 EPtot = -396288.2702 BOND = 1375.5509 ANGLE = 3656.1626 DIHED = 5358.1032 1-4 NB = 1784.8330 1-4 EEL = 24293.7696 VDWAALS = 52458.6611 EELEC = -485215.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 247218.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318121.8213 EKtot = 78242.1970 EPtot = -396364.0183 BOND = 1378.1131 ANGLE = 3668.9729 DIHED = 5361.2773 1-4 NB = 1774.1598 1-4 EEL = 24297.1433 VDWAALS = 52093.7909 EELEC = -484937.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 247219.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318121.5194 EKtot = 77944.3844 EPtot = -396065.9037 BOND = 1351.4313 ANGLE = 3726.8929 DIHED = 5362.4785 1-4 NB = 1791.0063 1-4 EEL = 24432.9855 VDWAALS = 52232.4903 EELEC = -484963.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 247220.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318121.1991 EKtot = 78357.8668 EPtot = -396479.0659 BOND = 1347.0771 ANGLE = 3732.0944 DIHED = 5383.6116 1-4 NB = 1784.0355 1-4 EEL = 24365.6270 VDWAALS = 52572.9264 EELEC = -485664.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 247221.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318122.4867 EKtot = 78358.4065 EPtot = -396480.8932 BOND = 1450.4063 ANGLE = 3696.8560 DIHED = 5424.6025 1-4 NB = 1784.9683 1-4 EEL = 24364.1392 VDWAALS = 53024.5844 EELEC = -486226.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 247222.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318120.5118 EKtot = 78238.1702 EPtot = -396358.6819 BOND = 1401.5320 ANGLE = 3827.9014 DIHED = 5393.6109 1-4 NB = 1800.9378 1-4 EEL = 24312.0432 VDWAALS = 52091.9543 EELEC = -485186.6615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5765E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 247223.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318122.4934 EKtot = 78301.7496 EPtot = -396424.2430 BOND = 1369.3664 ANGLE = 3739.5640 DIHED = 5415.8509 1-4 NB = 1784.8329 1-4 EEL = 24399.0230 VDWAALS = 53020.7475 EELEC = -486153.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 247224.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318122.4545 EKtot = 78392.2542 EPtot = -396514.7087 BOND = 1430.6112 ANGLE = 3826.0159 DIHED = 5367.8924 1-4 NB = 1783.9176 1-4 EEL = 24359.9247 VDWAALS = 52802.7056 EELEC = -486085.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 247225.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318121.5605 EKtot = 78095.9398 EPtot = -396217.5003 BOND = 1460.3065 ANGLE = 3719.5466 DIHED = 5383.4314 1-4 NB = 1792.5263 1-4 EEL = 24384.7214 VDWAALS = 52011.6397 EELEC = -484969.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 247226.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318122.0653 EKtot = 78054.4181 EPtot = -396176.4834 BOND = 1398.2456 ANGLE = 3783.7932 DIHED = 5393.4522 1-4 NB = 1776.2001 1-4 EEL = 24331.5423 VDWAALS = 52484.6507 EELEC = -485344.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 247227.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318121.1130 EKtot = 78395.8398 EPtot = -396516.9528 BOND = 1395.0193 ANGLE = 3699.3513 DIHED = 5401.8472 1-4 NB = 1792.1729 1-4 EEL = 24385.1301 VDWAALS = 52425.2789 EELEC = -485615.7525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 247228.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318121.0436 EKtot = 78322.8637 EPtot = -396443.9073 BOND = 1368.4658 ANGLE = 3765.5598 DIHED = 5402.1812 1-4 NB = 1799.1843 1-4 EEL = 24374.3234 VDWAALS = 52315.7578 EELEC = -485469.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 247229.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318122.0220 EKtot = 78216.5071 EPtot = -396338.5290 BOND = 1446.6461 ANGLE = 3725.5178 DIHED = 5357.6803 1-4 NB = 1758.7263 1-4 EEL = 24298.8569 VDWAALS = 52485.3395 EELEC = -485411.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 247230.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318122.1664 EKtot = 78128.7029 EPtot = -396250.8692 BOND = 1397.2055 ANGLE = 3638.2215 DIHED = 5386.0963 1-4 NB = 1792.5633 1-4 EEL = 24347.4077 VDWAALS = 52033.3175 EELEC = -484845.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 247231.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318121.1739 EKtot = 78266.0643 EPtot = -396387.2382 BOND = 1369.0690 ANGLE = 3709.6354 DIHED = 5398.1078 1-4 NB = 1804.8836 1-4 EEL = 24315.8345 VDWAALS = 52732.7743 EELEC = -485717.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 247232.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318120.1317 EKtot = 77934.2269 EPtot = -396054.3586 BOND = 1419.0874 ANGLE = 3678.6487 DIHED = 5391.5708 1-4 NB = 1795.1317 1-4 EEL = 24305.3330 VDWAALS = 52521.7278 EELEC = -485165.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 247233.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318119.9765 EKtot = 78024.4316 EPtot = -396144.4081 BOND = 1436.2293 ANGLE = 3705.9446 DIHED = 5413.1271 1-4 NB = 1794.7528 1-4 EEL = 24319.6241 VDWAALS = 52277.9220 EELEC = -485092.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 247234.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318120.9374 EKtot = 78070.3676 EPtot = -396191.3050 BOND = 1373.8683 ANGLE = 3716.2689 DIHED = 5378.4296 1-4 NB = 1783.9962 1-4 EEL = 24314.1532 VDWAALS = 52353.5056 EELEC = -485111.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 247235.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318119.2583 EKtot = 77804.9992 EPtot = -395924.2574 BOND = 1409.6308 ANGLE = 3818.8453 DIHED = 5371.8933 1-4 NB = 1761.0248 1-4 EEL = 24365.7426 VDWAALS = 52350.8091 EELEC = -485002.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 247236.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318121.3094 EKtot = 78185.8454 EPtot = -396307.1548 BOND = 1440.4849 ANGLE = 3681.4290 DIHED = 5367.5134 1-4 NB = 1753.1099 1-4 EEL = 24350.5371 VDWAALS = 52003.5599 EELEC = -484903.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 247237.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318120.2329 EKtot = 78034.0267 EPtot = -396154.2596 BOND = 1353.9446 ANGLE = 3739.0129 DIHED = 5372.9088 1-4 NB = 1799.2360 1-4 EEL = 24311.0203 VDWAALS = 52497.0427 EELEC = -485227.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 247238.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318120.9351 EKtot = 78197.9795 EPtot = -396318.9147 BOND = 1396.2858 ANGLE = 3712.8652 DIHED = 5389.5963 1-4 NB = 1767.5840 1-4 EEL = 24307.9102 VDWAALS = 52621.4633 EELEC = -485514.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 247239.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318119.8007 EKtot = 78282.8654 EPtot = -396402.6661 BOND = 1418.4903 ANGLE = 3696.3529 DIHED = 5351.5494 1-4 NB = 1793.4014 1-4 EEL = 24282.8833 VDWAALS = 52562.9709 EELEC = -485508.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 247240.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318123.6989 EKtot = 78176.7223 EPtot = -396300.4213 BOND = 1380.2739 ANGLE = 3631.3171 DIHED = 5375.7803 1-4 NB = 1766.5259 1-4 EEL = 24328.9289 VDWAALS = 51718.6693 EELEC = -484501.9167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 247241.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318120.4963 EKtot = 78115.4136 EPtot = -396235.9100 BOND = 1400.1132 ANGLE = 3800.4796 DIHED = 5340.7892 1-4 NB = 1775.3767 1-4 EEL = 24302.1531 VDWAALS = 52193.3370 EELEC = -485048.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 247242.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318121.4668 EKtot = 78507.2205 EPtot = -396628.6873 BOND = 1412.3860 ANGLE = 3750.8488 DIHED = 5358.9468 1-4 NB = 1777.3231 1-4 EEL = 24275.1012 VDWAALS = 52158.7278 EELEC = -485362.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 247243.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318121.1325 EKtot = 78271.8180 EPtot = -396392.9505 BOND = 1460.0864 ANGLE = 3691.8556 DIHED = 5361.0350 1-4 NB = 1763.8786 1-4 EEL = 24283.9627 VDWAALS = 52050.2471 EELEC = -485004.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 247244.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318120.6327 EKtot = 78324.0418 EPtot = -396444.6746 BOND = 1377.4863 ANGLE = 3750.7114 DIHED = 5368.9392 1-4 NB = 1811.0485 1-4 EEL = 24325.4869 VDWAALS = 52104.4844 EELEC = -485182.8313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 247245.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318120.3614 EKtot = 78053.8368 EPtot = -396174.1983 BOND = 1421.7098 ANGLE = 3711.2486 DIHED = 5368.2048 1-4 NB = 1792.3392 1-4 EEL = 24320.5435 VDWAALS = 52571.2278 EELEC = -485359.4720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 247246.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318122.6150 EKtot = 78328.9952 EPtot = -396451.6102 BOND = 1362.2440 ANGLE = 3740.6913 DIHED = 5360.2132 1-4 NB = 1788.1620 1-4 EEL = 24329.9300 VDWAALS = 52858.8919 EELEC = -485891.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 247247.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318122.0050 EKtot = 78248.3731 EPtot = -396370.3780 BOND = 1368.0732 ANGLE = 3701.8235 DIHED = 5364.5128 1-4 NB = 1763.4989 1-4 EEL = 24365.0552 VDWAALS = 52577.3622 EELEC = -485510.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 247248.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318120.8872 EKtot = 78163.7617 EPtot = -396284.6489 BOND = 1417.6825 ANGLE = 3664.4987 DIHED = 5356.5173 1-4 NB = 1780.6818 1-4 EEL = 24363.1772 VDWAALS = 52554.3098 EELEC = -485421.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 247249.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318120.2727 EKtot = 78070.4614 EPtot = -396190.7341 BOND = 1392.8481 ANGLE = 3738.8558 DIHED = 5392.7522 1-4 NB = 1773.0590 1-4 EEL = 24234.2260 VDWAALS = 52575.6227 EELEC = -485298.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 247250.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318120.4498 EKtot = 78087.4749 EPtot = -396207.9247 BOND = 1436.5079 ANGLE = 3723.6862 DIHED = 5344.9152 1-4 NB = 1796.7860 1-4 EEL = 24385.7554 VDWAALS = 52371.7879 EELEC = -485267.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 247251.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318120.3296 EKtot = 78259.7622 EPtot = -396380.0918 BOND = 1431.0459 ANGLE = 3721.8515 DIHED = 5396.3199 1-4 NB = 1807.1728 1-4 EEL = 24351.6456 VDWAALS = 53268.1714 EELEC = -486356.2990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 247252.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318121.2172 EKtot = 78456.5185 EPtot = -396577.7357 BOND = 1363.2157 ANGLE = 3708.7879 DIHED = 5414.0597 1-4 NB = 1788.3701 1-4 EEL = 24411.5150 VDWAALS = 53006.1050 EELEC = -486269.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 247253.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318120.5451 EKtot = 78036.5627 EPtot = -396157.1078 BOND = 1434.5355 ANGLE = 3709.1147 DIHED = 5375.3166 1-4 NB = 1770.3505 1-4 EEL = 24358.0762 VDWAALS = 52349.7560 EELEC = -485154.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 247254.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318121.3222 EKtot = 78501.1000 EPtot = -396622.4222 BOND = 1380.3363 ANGLE = 3697.6879 DIHED = 5398.6640 1-4 NB = 1769.0524 1-4 EEL = 24454.4701 VDWAALS = 53015.0185 EELEC = -486337.6514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 247255.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318121.5869 EKtot = 78060.2269 EPtot = -396181.8138 BOND = 1407.9658 ANGLE = 3766.4618 DIHED = 5328.0604 1-4 NB = 1806.7185 1-4 EEL = 24287.5698 VDWAALS = 52430.3575 EELEC = -485208.9477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 247256.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318121.5680 EKtot = 78159.2206 EPtot = -396280.7886 BOND = 1382.3912 ANGLE = 3758.8575 DIHED = 5358.4080 1-4 NB = 1814.5395 1-4 EEL = 24335.8632 VDWAALS = 53062.3428 EELEC = -485993.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 247257.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318119.5923 EKtot = 78037.6373 EPtot = -396157.2296 BOND = 1392.2902 ANGLE = 3792.7663 DIHED = 5327.4003 1-4 NB = 1811.9000 1-4 EEL = 24416.7443 VDWAALS = 52695.4234 EELEC = -485593.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 247258.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318121.5698 EKtot = 78265.4220 EPtot = -396386.9918 BOND = 1365.0288 ANGLE = 3678.5952 DIHED = 5419.8392 1-4 NB = 1791.3180 1-4 EEL = 24351.0196 VDWAALS = 52652.1135 EELEC = -485644.9061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 247259.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318120.8378 EKtot = 78105.9870 EPtot = -396226.8248 BOND = 1364.1041 ANGLE = 3776.7618 DIHED = 5368.9190 1-4 NB = 1800.2811 1-4 EEL = 24374.6397 VDWAALS = 52326.8218 EELEC = -485238.3523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 247260.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318120.5976 EKtot = 77767.3332 EPtot = -395887.9308 BOND = 1355.5105 ANGLE = 3729.4088 DIHED = 5351.5615 1-4 NB = 1810.5134 1-4 EEL = 24362.6928 VDWAALS = 52234.0220 EELEC = -484731.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 247261.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318121.4304 EKtot = 78148.0215 EPtot = -396269.4519 BOND = 1375.0285 ANGLE = 3769.4207 DIHED = 5377.8069 1-4 NB = 1778.8566 1-4 EEL = 24285.3731 VDWAALS = 52171.8597 EELEC = -485027.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 247262.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318121.3902 EKtot = 78180.5780 EPtot = -396301.9682 BOND = 1337.6982 ANGLE = 3664.3411 DIHED = 5406.9953 1-4 NB = 1791.9453 1-4 EEL = 24356.0257 VDWAALS = 52371.6190 EELEC = -485230.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 247263.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318120.8338 EKtot = 77815.8395 EPtot = -395936.6733 BOND = 1401.4940 ANGLE = 3669.2807 DIHED = 5410.7288 1-4 NB = 1808.4522 1-4 EEL = 24339.8286 VDWAALS = 52593.1847 EELEC = -485159.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 247264.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318120.9274 EKtot = 77704.0008 EPtot = -395824.9282 BOND = 1447.2535 ANGLE = 3601.8711 DIHED = 5332.9987 1-4 NB = 1821.0542 1-4 EEL = 24320.1138 VDWAALS = 52232.1378 EELEC = -484580.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 247265.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318121.8011 EKtot = 78332.4004 EPtot = -396454.2015 BOND = 1413.3140 ANGLE = 3610.9356 DIHED = 5364.7057 1-4 NB = 1804.3432 1-4 EEL = 24323.8246 VDWAALS = 52247.8481 EELEC = -485219.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 247266.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318120.4315 EKtot = 77866.2085 EPtot = -395986.6400 BOND = 1386.5081 ANGLE = 3765.0976 DIHED = 5392.1648 1-4 NB = 1776.1667 1-4 EEL = 24315.8804 VDWAALS = 52267.9284 EELEC = -484890.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 247267.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318120.6660 EKtot = 78053.9784 EPtot = -396174.6444 BOND = 1351.6403 ANGLE = 3727.0577 DIHED = 5372.0266 1-4 NB = 1822.7811 1-4 EEL = 24360.8842 VDWAALS = 52348.8868 EELEC = -485157.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 247268.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318122.6210 EKtot = 78396.2834 EPtot = -396518.9043 BOND = 1395.5588 ANGLE = 3628.0020 DIHED = 5391.1193 1-4 NB = 1791.3147 1-4 EEL = 24313.1574 VDWAALS = 52642.6412 EELEC = -485680.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 247269.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318121.2617 EKtot = 78076.5683 EPtot = -396197.8300 BOND = 1380.4581 ANGLE = 3725.2653 DIHED = 5380.4529 1-4 NB = 1764.6928 1-4 EEL = 24318.3260 VDWAALS = 52811.2600 EELEC = -485578.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 247270.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318121.3447 EKtot = 77695.2764 EPtot = -395816.6211 BOND = 1409.9722 ANGLE = 3733.3811 DIHED = 5377.9294 1-4 NB = 1811.4584 1-4 EEL = 24287.4519 VDWAALS = 52233.3034 EELEC = -484670.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 247271.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318120.6755 EKtot = 78225.9653 EPtot = -396346.6408 BOND = 1409.3801 ANGLE = 3726.9359 DIHED = 5363.8469 1-4 NB = 1776.6780 1-4 EEL = 24306.7848 VDWAALS = 52782.3019 EELEC = -485712.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 247272.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318122.0209 EKtot = 77967.7553 EPtot = -396089.7762 BOND = 1426.9954 ANGLE = 3658.9635 DIHED = 5372.4704 1-4 NB = 1776.9579 1-4 EEL = 24302.7413 VDWAALS = 52601.9006 EELEC = -485229.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 247273.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318120.3276 EKtot = 77850.8829 EPtot = -395971.2105 BOND = 1425.7698 ANGLE = 3706.6565 DIHED = 5400.1987 1-4 NB = 1754.7248 1-4 EEL = 24317.4890 VDWAALS = 52708.0197 EELEC = -485284.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 247274.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318123.1622 EKtot = 78183.7543 EPtot = -396306.9165 BOND = 1341.0444 ANGLE = 3672.6906 DIHED = 5383.3782 1-4 NB = 1775.1814 1-4 EEL = 24330.1632 VDWAALS = 51951.3197 EELEC = -484760.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 247275.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318120.4956 EKtot = 78401.2319 EPtot = -396521.7275 BOND = 1351.0900 ANGLE = 3737.6657 DIHED = 5415.6528 1-4 NB = 1784.9623 1-4 EEL = 24291.4453 VDWAALS = 52671.0326 EELEC = -485773.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 247276.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318120.0050 EKtot = 78100.0657 EPtot = -396220.0707 BOND = 1413.3650 ANGLE = 3664.1617 DIHED = 5368.1792 1-4 NB = 1795.1491 1-4 EEL = 24360.2614 VDWAALS = 52683.7473 EELEC = -485504.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 247277.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318121.2069 EKtot = 77988.3242 EPtot = -396109.5311 BOND = 1368.7159 ANGLE = 3736.8446 DIHED = 5388.5454 1-4 NB = 1786.1906 1-4 EEL = 24319.4548 VDWAALS = 52299.3334 EELEC = -485008.6158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 247278.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318120.8959 EKtot = 78109.8637 EPtot = -396230.7597 BOND = 1361.8966 ANGLE = 3751.9623 DIHED = 5363.3686 1-4 NB = 1785.4327 1-4 EEL = 24319.6461 VDWAALS = 52526.9068 EELEC = -485339.9727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 247279.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318121.8596 EKtot = 78126.7852 EPtot = -396248.6448 BOND = 1356.4298 ANGLE = 3692.1227 DIHED = 5355.7693 1-4 NB = 1788.6553 1-4 EEL = 24337.1321 VDWAALS = 52143.4970 EELEC = -484922.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 247280.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318120.7181 EKtot = 78087.3526 EPtot = -396208.0707 BOND = 1350.8814 ANGLE = 3735.8048 DIHED = 5384.9067 1-4 NB = 1800.1278 1-4 EEL = 24334.2898 VDWAALS = 52671.0296 EELEC = -485485.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 247281.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318120.2830 EKtot = 78145.0836 EPtot = -396265.3666 BOND = 1403.9163 ANGLE = 3686.4047 DIHED = 5396.2105 1-4 NB = 1765.2869 1-4 EEL = 24300.3514 VDWAALS = 51983.9791 EELEC = -484801.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 247282.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318121.1125 EKtot = 78106.8238 EPtot = -396227.9363 BOND = 1414.0578 ANGLE = 3614.6339 DIHED = 5383.7392 1-4 NB = 1778.8700 1-4 EEL = 24393.8157 VDWAALS = 52340.7600 EELEC = -485153.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 247283.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318122.4617 EKtot = 78260.7956 EPtot = -396383.2573 BOND = 1340.7103 ANGLE = 3740.0999 DIHED = 5324.5917 1-4 NB = 1800.9051 1-4 EEL = 24381.4584 VDWAALS = 51992.3142 EELEC = -484963.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 247284.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318120.9682 EKtot = 77741.3787 EPtot = -395862.3469 BOND = 1415.5478 ANGLE = 3669.1382 DIHED = 5384.8184 1-4 NB = 1809.5603 1-4 EEL = 24319.7875 VDWAALS = 52383.7273 EELEC = -484844.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 247285.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318120.8759 EKtot = 78518.3868 EPtot = -396639.2628 BOND = 1373.7210 ANGLE = 3614.9153 DIHED = 5324.2418 1-4 NB = 1803.1035 1-4 EEL = 24328.2411 VDWAALS = 52085.8659 EELEC = -485169.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 247286.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318121.2684 EKtot = 78022.3412 EPtot = -396143.6095 BOND = 1406.8876 ANGLE = 3671.1225 DIHED = 5392.4867 1-4 NB = 1788.2720 1-4 EEL = 24349.6984 VDWAALS = 51893.7180 EELEC = -484645.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 247287.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318121.6732 EKtot = 77962.5371 EPtot = -396084.2103 BOND = 1409.7143 ANGLE = 3716.5024 DIHED = 5350.7852 1-4 NB = 1771.0126 1-4 EEL = 24335.7575 VDWAALS = 52466.6857 EELEC = -485134.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 247288.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318120.3304 EKtot = 77721.8673 EPtot = -395842.1977 BOND = 1409.0461 ANGLE = 3717.2581 DIHED = 5325.1797 1-4 NB = 1753.0473 1-4 EEL = 24329.5444 VDWAALS = 52034.7066 EELEC = -484410.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 247289.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318122.7820 EKtot = 78389.0320 EPtot = -396511.8140 BOND = 1395.0382 ANGLE = 3646.7913 DIHED = 5359.1871 1-4 NB = 1753.2663 1-4 EEL = 24348.1201 VDWAALS = 52751.7381 EELEC = -485765.9551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 247290.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318121.0951 EKtot = 78021.4819 EPtot = -396142.5770 BOND = 1383.3949 ANGLE = 3741.2994 DIHED = 5378.5650 1-4 NB = 1812.5022 1-4 EEL = 24368.4916 VDWAALS = 52727.4102 EELEC = -485554.2403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 247291.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318121.5033 EKtot = 78086.8183 EPtot = -396208.3215 BOND = 1313.6457 ANGLE = 3659.8579 DIHED = 5362.0296 1-4 NB = 1802.1747 1-4 EEL = 24386.7795 VDWAALS = 52809.8512 EELEC = -485542.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 247292.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318119.6700 EKtot = 78008.5585 EPtot = -396128.2284 BOND = 1415.8051 ANGLE = 3698.7249 DIHED = 5397.3536 1-4 NB = 1781.1124 1-4 EEL = 24317.3541 VDWAALS = 52607.8703 EELEC = -485346.4489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 247293.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318120.6893 EKtot = 78180.4443 EPtot = -396301.1335 BOND = 1342.3279 ANGLE = 3636.3559 DIHED = 5401.2523 1-4 NB = 1777.0489 1-4 EEL = 24316.7857 VDWAALS = 52420.2066 EELEC = -485195.1109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 247294.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318120.6540 EKtot = 78148.6497 EPtot = -396269.3037 BOND = 1365.5774 ANGLE = 3643.9173 DIHED = 5382.7949 1-4 NB = 1763.0851 1-4 EEL = 24288.7970 VDWAALS = 52141.5333 EELEC = -484855.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 247295.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318120.8923 EKtot = 78136.4535 EPtot = -396257.3459 BOND = 1419.0290 ANGLE = 3704.5445 DIHED = 5337.3709 1-4 NB = 1760.6086 1-4 EEL = 24339.7166 VDWAALS = 52445.8227 EELEC = -485264.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 247296.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318122.0059 EKtot = 78056.7873 EPtot = -396178.7932 BOND = 1387.8485 ANGLE = 3710.7516 DIHED = 5352.4023 1-4 NB = 1774.6199 1-4 EEL = 24389.0352 VDWAALS = 52665.1103 EELEC = -485458.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 247297.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318120.4929 EKtot = 78096.0943 EPtot = -396216.5871 BOND = 1374.6718 ANGLE = 3761.4115 DIHED = 5357.0003 1-4 NB = 1791.3990 1-4 EEL = 24334.3014 VDWAALS = 52645.6185 EELEC = -485480.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 247298.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318121.8406 EKtot = 78084.7876 EPtot = -396206.6282 BOND = 1356.0434 ANGLE = 3680.9504 DIHED = 5365.4793 1-4 NB = 1830.5117 1-4 EEL = 24382.1298 VDWAALS = 52319.1022 EELEC = -485140.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 247299.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318119.9132 EKtot = 78069.1955 EPtot = -396189.1087 BOND = 1382.4112 ANGLE = 3737.5021 DIHED = 5343.2382 1-4 NB = 1751.6224 1-4 EEL = 24278.5767 VDWAALS = 52220.9138 EELEC = -484903.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 247300.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318120.6206 EKtot = 78170.0220 EPtot = -396290.6426 BOND = 1430.6661 ANGLE = 3711.4946 DIHED = 5416.3765 1-4 NB = 1764.7910 1-4 EEL = 24347.3586 VDWAALS = 52438.0589 EELEC = -485399.3884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 247301.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318121.2660 EKtot = 78096.8198 EPtot = -396218.0858 BOND = 1404.6496 ANGLE = 3740.5464 DIHED = 5376.7361 1-4 NB = 1749.0837 1-4 EEL = 24331.3743 VDWAALS = 52282.7643 EELEC = -485103.2401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 247302.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318122.4549 EKtot = 78299.6460 EPtot = -396422.1010 BOND = 1355.3661 ANGLE = 3764.5924 DIHED = 5383.5489 1-4 NB = 1768.6355 1-4 EEL = 24318.6137 VDWAALS = 52085.2411 EELEC = -485098.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 247303.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318120.7920 EKtot = 78088.3802 EPtot = -396209.1722 BOND = 1403.9723 ANGLE = 3711.9272 DIHED = 5372.6593 1-4 NB = 1779.6044 1-4 EEL = 24302.2527 VDWAALS = 52480.1797 EELEC = -485259.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 247304.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318118.9772 EKtot = 78005.0780 EPtot = -396124.0552 BOND = 1416.8027 ANGLE = 3785.1966 DIHED = 5388.6533 1-4 NB = 1758.0778 1-4 EEL = 24308.4289 VDWAALS = 52436.3748 EELEC = -485217.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 247305.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318121.4646 EKtot = 78305.8259 EPtot = -396427.2905 BOND = 1393.1131 ANGLE = 3692.0405 DIHED = 5356.2466 1-4 NB = 1775.4060 1-4 EEL = 24345.1247 VDWAALS = 52356.4641 EELEC = -485345.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 247306.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.3302 EKtot = 78022.5304 EPtot = -396142.8606 BOND = 1438.5036 ANGLE = 3727.8264 DIHED = 5360.6509 1-4 NB = 1779.9956 1-4 EEL = 24395.2974 VDWAALS = 52417.0579 EELEC = -485262.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 247307.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318122.0488 EKtot = 78113.6368 EPtot = -396235.6856 BOND = 1425.2298 ANGLE = 3679.7742 DIHED = 5316.4258 1-4 NB = 1767.8669 1-4 EEL = 24325.1648 VDWAALS = 52379.8324 EELEC = -485129.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 247308.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318120.1780 EKtot = 78275.3585 EPtot = -396395.5365 BOND = 1364.0400 ANGLE = 3658.2542 DIHED = 5390.4609 1-4 NB = 1807.5896 1-4 EEL = 24381.7157 VDWAALS = 52205.7576 EELEC = -485203.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 247309.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318120.2721 EKtot = 77976.8630 EPtot = -396097.1350 BOND = 1390.1374 ANGLE = 3704.8362 DIHED = 5392.9182 1-4 NB = 1779.3034 1-4 EEL = 24287.1715 VDWAALS = 51951.8474 EELEC = -484603.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 247310.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318120.2658 EKtot = 78247.9636 EPtot = -396368.2294 BOND = 1353.2869 ANGLE = 3731.7967 DIHED = 5345.3995 1-4 NB = 1791.0267 1-4 EEL = 24365.3275 VDWAALS = 52702.8124 EELEC = -485657.8790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 247311.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318120.8693 EKtot = 78084.7627 EPtot = -396205.6320 BOND = 1360.5467 ANGLE = 3706.0797 DIHED = 5386.6022 1-4 NB = 1801.0654 1-4 EEL = 24368.8566 VDWAALS = 52510.3864 EELEC = -485339.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6694E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 247312.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318121.0956 EKtot = 77747.8659 EPtot = -395868.9615 BOND = 1391.2906 ANGLE = 3760.3018 DIHED = 5412.1860 1-4 NB = 1797.8776 1-4 EEL = 24321.6937 VDWAALS = 52268.0413 EELEC = -484820.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 247313.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318121.1166 EKtot = 78105.5903 EPtot = -396226.7069 BOND = 1364.2310 ANGLE = 3730.5806 DIHED = 5392.2207 1-4 NB = 1775.5439 1-4 EEL = 24299.2202 VDWAALS = 52818.6283 EELEC = -485607.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 247314.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318120.6625 EKtot = 78019.2998 EPtot = -396139.9623 BOND = 1446.3376 ANGLE = 3711.5475 DIHED = 5379.7256 1-4 NB = 1782.4602 1-4 EEL = 24365.5450 VDWAALS = 52446.6211 EELEC = -485272.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 247315.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318120.6472 EKtot = 78288.6355 EPtot = -396409.2827 BOND = 1398.6328 ANGLE = 3799.9809 DIHED = 5397.0222 1-4 NB = 1769.0528 1-4 EEL = 24267.4253 VDWAALS = 52543.6913 EELEC = -485585.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 247316.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318122.2492 EKtot = 78335.5487 EPtot = -396457.7979 BOND = 1433.6155 ANGLE = 3746.5305 DIHED = 5374.7485 1-4 NB = 1776.8148 1-4 EEL = 24312.1724 VDWAALS = 52476.6184 EELEC = -485578.2979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 247317.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318122.2109 EKtot = 78160.5063 EPtot = -396282.7172 BOND = 1373.3478 ANGLE = 3712.6756 DIHED = 5393.1245 1-4 NB = 1804.6223 1-4 EEL = 24349.0989 VDWAALS = 52847.8264 EELEC = -485763.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 247318.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318120.4773 EKtot = 78145.7920 EPtot = -396266.2693 BOND = 1420.5200 ANGLE = 3698.3246 DIHED = 5344.7272 1-4 NB = 1785.6704 1-4 EEL = 24375.7677 VDWAALS = 52455.5841 EELEC = -485346.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 247319.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318121.0542 EKtot = 77864.9173 EPtot = -395985.9714 BOND = 1430.6785 ANGLE = 3641.4981 DIHED = 5403.7870 1-4 NB = 1794.1023 1-4 EEL = 24399.4896 VDWAALS = 52420.4240 EELEC = -485075.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 247320.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318120.4265 EKtot = 78024.0065 EPtot = -396144.4330 BOND = 1371.6196 ANGLE = 3710.1757 DIHED = 5375.9314 1-4 NB = 1759.3419 1-4 EEL = 24324.9021 VDWAALS = 52127.0179 EELEC = -484813.4216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 247321.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318119.3349 EKtot = 77919.4614 EPtot = -396038.7963 BOND = 1406.9352 ANGLE = 3749.5222 DIHED = 5396.7026 1-4 NB = 1793.6257 1-4 EEL = 24343.7524 VDWAALS = 52422.2903 EELEC = -485151.6248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 247322.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318121.2109 EKtot = 78196.2788 EPtot = -396317.4898 BOND = 1375.0692 ANGLE = 3703.0738 DIHED = 5424.2783 1-4 NB = 1766.2494 1-4 EEL = 24347.4018 VDWAALS = 52956.4061 EELEC = -485889.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 247323.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318120.1534 EKtot = 77945.9125 EPtot = -396066.0659 BOND = 1381.5141 ANGLE = 3741.5124 DIHED = 5365.6766 1-4 NB = 1781.2811 1-4 EEL = 24304.3610 VDWAALS = 52355.8163 EELEC = -484996.2275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 247324.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318121.1411 EKtot = 78308.6732 EPtot = -396429.8143 BOND = 1390.1120 ANGLE = 3690.6968 DIHED = 5364.1752 1-4 NB = 1804.2718 1-4 EEL = 24410.1948 VDWAALS = 51599.6998 EELEC = -484688.9647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 247325.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318120.2074 EKtot = 78039.1845 EPtot = -396159.3919 BOND = 1344.2903 ANGLE = 3672.4144 DIHED = 5403.8646 1-4 NB = 1793.1067 1-4 EEL = 24419.8044 VDWAALS = 52139.5840 EELEC = -484932.4562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 247326.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318120.0941 EKtot = 77912.4234 EPtot = -396032.5175 BOND = 1412.8796 ANGLE = 3618.3067 DIHED = 5342.4622 1-4 NB = 1791.5009 1-4 EEL = 24386.9797 VDWAALS = 52185.6325 EELEC = -484770.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 247327.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318121.3625 EKtot = 78423.0758 EPtot = -396544.4384 BOND = 1415.8132 ANGLE = 3679.7021 DIHED = 5332.4845 1-4 NB = 1801.4717 1-4 EEL = 24379.1291 VDWAALS = 52772.7696 EELEC = -485925.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 247328.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318121.7251 EKtot = 78171.5123 EPtot = -396293.2374 BOND = 1381.9831 ANGLE = 3647.0268 DIHED = 5382.8270 1-4 NB = 1756.5121 1-4 EEL = 24354.9758 VDWAALS = 52189.2385 EELEC = -485005.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 247329.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318119.8126 EKtot = 78220.3323 EPtot = -396340.1449 BOND = 1414.2380 ANGLE = 3657.6870 DIHED = 5379.3186 1-4 NB = 1748.6403 1-4 EEL = 24295.3174 VDWAALS = 52492.9223 EELEC = -485328.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 247330.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318121.2637 EKtot = 78081.4564 EPtot = -396202.7201 BOND = 1349.1627 ANGLE = 3685.1786 DIHED = 5387.0126 1-4 NB = 1783.3590 1-4 EEL = 24411.3543 VDWAALS = 52413.0757 EELEC = -485231.8630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 247331.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318121.9243 EKtot = 78444.1456 EPtot = -396566.0699 BOND = 1371.5304 ANGLE = 3780.4550 DIHED = 5368.1519 1-4 NB = 1729.4930 1-4 EEL = 24303.2832 VDWAALS = 52097.1246 EELEC = -485216.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 247332.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.3476 EKtot = 78021.6024 EPtot = -396141.9500 BOND = 1407.0495 ANGLE = 3720.8351 DIHED = 5350.3002 1-4 NB = 1801.2744 1-4 EEL = 24351.4946 VDWAALS = 52327.4859 EELEC = -485100.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 247333.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318119.7242 EKtot = 78011.7201 EPtot = -396131.4443 BOND = 1346.4596 ANGLE = 3670.2469 DIHED = 5390.8698 1-4 NB = 1799.7284 1-4 EEL = 24331.3221 VDWAALS = 52332.3181 EELEC = -485002.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 247334.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318121.6481 EKtot = 78413.5643 EPtot = -396535.2124 BOND = 1412.1780 ANGLE = 3709.7482 DIHED = 5308.1129 1-4 NB = 1761.6404 1-4 EEL = 24323.3264 VDWAALS = 52418.6966 EELEC = -485468.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 247335.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318121.0952 EKtot = 78106.2366 EPtot = -396227.3318 BOND = 1365.5734 ANGLE = 3616.9125 DIHED = 5374.4050 1-4 NB = 1786.0273 1-4 EEL = 24382.4977 VDWAALS = 52464.0485 EELEC = -485216.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 247336.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318121.0469 EKtot = 78068.0858 EPtot = -396189.1327 BOND = 1350.1885 ANGLE = 3726.0602 DIHED = 5340.3771 1-4 NB = 1784.1140 1-4 EEL = 24377.6903 VDWAALS = 52533.2430 EELEC = -485300.8058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 247337.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318120.6644 EKtot = 78116.1641 EPtot = -396236.8285 BOND = 1353.1870 ANGLE = 3683.2812 DIHED = 5389.9960 1-4 NB = 1786.8021 1-4 EEL = 24363.9536 VDWAALS = 52573.4046 EELEC = -485387.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 247338.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318121.1424 EKtot = 78417.7387 EPtot = -396538.8811 BOND = 1403.2461 ANGLE = 3667.9454 DIHED = 5391.5889 1-4 NB = 1788.7610 1-4 EEL = 24384.6738 VDWAALS = 52815.2378 EELEC = -485990.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 247339.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318121.1735 EKtot = 77906.8154 EPtot = -396027.9888 BOND = 1382.3455 ANGLE = 3725.8510 DIHED = 5342.1557 1-4 NB = 1785.9698 1-4 EEL = 24355.8123 VDWAALS = 52425.3093 EELEC = -485045.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 247340.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318120.1647 EKtot = 78332.1718 EPtot = -396452.3365 BOND = 1392.4260 ANGLE = 3747.8252 DIHED = 5339.7329 1-4 NB = 1795.0281 1-4 EEL = 24348.6593 VDWAALS = 52999.0388 EELEC = -486075.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 247341.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318120.7476 EKtot = 78196.9419 EPtot = -396317.6894 BOND = 1414.4451 ANGLE = 3705.2073 DIHED = 5371.5143 1-4 NB = 1776.4972 1-4 EEL = 24316.6902 VDWAALS = 52319.6241 EELEC = -485221.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 247342.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318120.0445 EKtot = 78308.9525 EPtot = -396428.9970 BOND = 1375.5630 ANGLE = 3743.0960 DIHED = 5392.5595 1-4 NB = 1772.4213 1-4 EEL = 24308.6328 VDWAALS = 52708.5497 EELEC = -485729.8192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 247343.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318121.6131 EKtot = 77838.0847 EPtot = -395959.6979 BOND = 1345.2254 ANGLE = 3702.5562 DIHED = 5368.2016 1-4 NB = 1814.6635 1-4 EEL = 24327.6709 VDWAALS = 52377.9166 EELEC = -484895.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 247344.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318119.9986 EKtot = 78152.6147 EPtot = -396272.6132 BOND = 1365.9787 ANGLE = 3780.7472 DIHED = 5415.8762 1-4 NB = 1775.2736 1-4 EEL = 24386.8107 VDWAALS = 52287.5407 EELEC = -485284.8404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 247345.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318120.7542 EKtot = 78023.1480 EPtot = -396143.9022 BOND = 1341.6097 ANGLE = 3734.9693 DIHED = 5354.4517 1-4 NB = 1817.8420 1-4 EEL = 24324.5310 VDWAALS = 52165.2922 EELEC = -484882.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 247346.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318121.7819 EKtot = 78380.5430 EPtot = -396502.3249 BOND = 1370.4352 ANGLE = 3740.5705 DIHED = 5360.0406 1-4 NB = 1758.6791 1-4 EEL = 24280.2638 VDWAALS = 52808.4776 EELEC = -485820.7917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 247347.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318121.6347 EKtot = 77741.6073 EPtot = -395863.2420 BOND = 1381.8048 ANGLE = 3612.7756 DIHED = 5362.1029 1-4 NB = 1811.3606 1-4 EEL = 24433.7221 VDWAALS = 52655.8089 EELEC = -485120.8170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 247348.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318121.6539 EKtot = 78005.5946 EPtot = -396127.2485 BOND = 1375.8718 ANGLE = 3736.8062 DIHED = 5380.9360 1-4 NB = 1777.2464 1-4 EEL = 24379.2867 VDWAALS = 52220.1813 EELEC = -484997.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 247349.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318121.0575 EKtot = 78043.0019 EPtot = -396164.0593 BOND = 1373.6732 ANGLE = 3698.4141 DIHED = 5359.6835 1-4 NB = 1771.6134 1-4 EEL = 24422.9272 VDWAALS = 52860.9099 EELEC = -485651.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 247350.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318120.3061 EKtot = 77993.1299 EPtot = -396113.4360 BOND = 1396.9084 ANGLE = 3667.4144 DIHED = 5353.5846 1-4 NB = 1762.5079 1-4 EEL = 24329.9933 VDWAALS = 52105.9775 EELEC = -484729.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 247351.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318120.9763 EKtot = 78394.9234 EPtot = -396515.8997 BOND = 1373.2290 ANGLE = 3661.5312 DIHED = 5414.1958 1-4 NB = 1770.8217 1-4 EEL = 24286.7923 VDWAALS = 52333.4396 EELEC = -485355.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 247352.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318118.2322 EKtot = 78032.0480 EPtot = -396150.2802 BOND = 1394.1384 ANGLE = 3671.4251 DIHED = 5376.5395 1-4 NB = 1779.2188 1-4 EEL = 24357.9072 VDWAALS = 52797.7685 EELEC = -485527.2777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 247353.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318121.0055 EKtot = 78095.1419 EPtot = -396216.1475 BOND = 1385.3230 ANGLE = 3686.6170 DIHED = 5370.4344 1-4 NB = 1773.3139 1-4 EEL = 24316.1094 VDWAALS = 52198.3433 EELEC = -484946.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 247354.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318120.4099 EKtot = 78101.4002 EPtot = -396221.8102 BOND = 1394.5984 ANGLE = 3653.2051 DIHED = 5364.6220 1-4 NB = 1777.8334 1-4 EEL = 24315.8851 VDWAALS = 52060.6864 EELEC = -484788.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 247355.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318121.1473 EKtot = 77880.9796 EPtot = -396002.1270 BOND = 1434.2421 ANGLE = 3653.5993 DIHED = 5387.5854 1-4 NB = 1784.7135 1-4 EEL = 24241.5000 VDWAALS = 52376.8481 EELEC = -484880.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 247356.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318118.9390 EKtot = 78328.8315 EPtot = -396447.7705 BOND = 1428.6300 ANGLE = 3726.8953 DIHED = 5363.3021 1-4 NB = 1761.7111 1-4 EEL = 24314.3881 VDWAALS = 52406.4377 EELEC = -485449.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 247357.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318120.3973 EKtot = 78200.8054 EPtot = -396321.2027 BOND = 1358.7635 ANGLE = 3753.9282 DIHED = 5406.5634 1-4 NB = 1809.3354 1-4 EEL = 24334.1423 VDWAALS = 52617.6574 EELEC = -485601.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 247358.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318120.5275 EKtot = 78061.7252 EPtot = -396182.2527 BOND = 1384.7673 ANGLE = 3747.0673 DIHED = 5362.4575 1-4 NB = 1783.5551 1-4 EEL = 24371.1517 VDWAALS = 52130.1894 EELEC = -484961.4409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 247359.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318119.9270 EKtot = 78257.3025 EPtot = -396377.2295 BOND = 1414.4902 ANGLE = 3693.4958 DIHED = 5357.1792 1-4 NB = 1803.0096 1-4 EEL = 24398.1286 VDWAALS = 52107.5853 EELEC = -485151.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 247360.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318119.8750 EKtot = 78266.1020 EPtot = -396385.9770 BOND = 1424.3121 ANGLE = 3700.9641 DIHED = 5401.6252 1-4 NB = 1780.1835 1-4 EEL = 24330.0392 VDWAALS = 52675.4434 EELEC = -485698.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 247361.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318119.2103 EKtot = 78012.0733 EPtot = -396131.2836 BOND = 1408.1267 ANGLE = 3776.6788 DIHED = 5400.7046 1-4 NB = 1753.4462 1-4 EEL = 24289.7896 VDWAALS = 51806.0900 EELEC = -484566.1195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 247362.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318117.9591 EKtot = 78267.3270 EPtot = -396385.2861 BOND = 1409.7768 ANGLE = 3717.9516 DIHED = 5382.6873 1-4 NB = 1783.8272 1-4 EEL = 24310.1894 VDWAALS = 52562.8378 EELEC = -485552.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 247363.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318120.3050 EKtot = 78196.6224 EPtot = -396316.9274 BOND = 1373.0897 ANGLE = 3687.7528 DIHED = 5389.1511 1-4 NB = 1791.4264 1-4 EEL = 24324.2767 VDWAALS = 52496.9007 EELEC = -485379.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 247364.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318121.5184 EKtot = 78257.3754 EPtot = -396378.8938 BOND = 1437.2024 ANGLE = 3641.4846 DIHED = 5372.2246 1-4 NB = 1811.9789 1-4 EEL = 24447.5872 VDWAALS = 52400.2948 EELEC = -485489.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 247365.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318121.1987 EKtot = 78478.5728 EPtot = -396599.7715 BOND = 1382.5775 ANGLE = 3747.7461 DIHED = 5383.9884 1-4 NB = 1763.2223 1-4 EEL = 24315.7766 VDWAALS = 52554.4390 EELEC = -485747.5213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 247366.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318120.7022 EKtot = 78218.2811 EPtot = -396338.9832 BOND = 1426.0673 ANGLE = 3661.7747 DIHED = 5394.5149 1-4 NB = 1791.2212 1-4 EEL = 24263.5354 VDWAALS = 52531.9061 EELEC = -485408.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 247367.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318120.0602 EKtot = 78087.0631 EPtot = -396207.1234 BOND = 1332.8242 ANGLE = 3737.0103 DIHED = 5359.1907 1-4 NB = 1807.7449 1-4 EEL = 24368.5212 VDWAALS = 53268.2024 EELEC = -486080.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 247368.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318118.2988 EKtot = 77672.0165 EPtot = -395790.3154 BOND = 1441.5290 ANGLE = 3691.7271 DIHED = 5384.8798 1-4 NB = 1772.4089 1-4 EEL = 24361.4695 VDWAALS = 52972.5342 EELEC = -485414.8638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 247369.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318120.4068 EKtot = 78065.9945 EPtot = -396186.4013 BOND = 1413.8945 ANGLE = 3717.6497 DIHED = 5379.5827 1-4 NB = 1788.4575 1-4 EEL = 24338.5564 VDWAALS = 52755.8049 EELEC = -485580.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 247370.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318121.3832 EKtot = 78012.1511 EPtot = -396133.5343 BOND = 1425.8766 ANGLE = 3778.6612 DIHED = 5360.9278 1-4 NB = 1811.1646 1-4 EEL = 24314.5754 VDWAALS = 52664.9756 EELEC = -485489.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 247371.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318121.5271 EKtot = 78228.4377 EPtot = -396349.9648 BOND = 1405.0406 ANGLE = 3745.8171 DIHED = 5421.2153 1-4 NB = 1815.0179 1-4 EEL = 24380.7525 VDWAALS = 51747.8094 EELEC = -484865.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 247372.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318121.3924 EKtot = 78201.3210 EPtot = -396322.7134 BOND = 1427.6908 ANGLE = 3688.9183 DIHED = 5386.2284 1-4 NB = 1791.7766 1-4 EEL = 24380.8216 VDWAALS = 52662.6916 EELEC = -485660.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 247373.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318119.9581 EKtot = 78126.6506 EPtot = -396246.6087 BOND = 1430.2822 ANGLE = 3756.6535 DIHED = 5411.8863 1-4 NB = 1771.8297 1-4 EEL = 24299.3038 VDWAALS = 52792.5217 EELEC = -485709.0858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8138E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 247374.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318119.4989 EKtot = 78072.8926 EPtot = -396192.3915 BOND = 1456.3402 ANGLE = 3760.4711 DIHED = 5384.8748 1-4 NB = 1773.1987 1-4 EEL = 24323.6081 VDWAALS = 52242.5993 EELEC = -485133.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 247375.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318119.8862 EKtot = 78117.2441 EPtot = -396237.1303 BOND = 1400.1928 ANGLE = 3732.3743 DIHED = 5402.7882 1-4 NB = 1783.7803 1-4 EEL = 24387.3100 VDWAALS = 52559.2769 EELEC = -485502.8527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 247376.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318120.8221 EKtot = 77759.2297 EPtot = -395880.0518 BOND = 1415.7784 ANGLE = 3716.1039 DIHED = 5389.4401 1-4 NB = 1832.6935 1-4 EEL = 24345.9628 VDWAALS = 52828.9057 EELEC = -485408.9361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 247377.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318119.8327 EKtot = 78137.8272 EPtot = -396257.6599 BOND = 1414.7482 ANGLE = 3675.8887 DIHED = 5357.6962 1-4 NB = 1783.7143 1-4 EEL = 24348.8116 VDWAALS = 52936.9584 EELEC = -485775.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 247378.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318119.0758 EKtot = 78080.3644 EPtot = -396199.4402 BOND = 1387.3356 ANGLE = 3670.3672 DIHED = 5353.3019 1-4 NB = 1773.6499 1-4 EEL = 24309.1448 VDWAALS = 52701.8486 EELEC = -485395.0882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 247379.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318121.2515 EKtot = 77928.3326 EPtot = -396049.5841 BOND = 1396.6748 ANGLE = 3698.1082 DIHED = 5343.6697 1-4 NB = 1794.5004 1-4 EEL = 24422.2986 VDWAALS = 53054.3293 EELEC = -485759.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 247380.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318121.5727 EKtot = 78131.2881 EPtot = -396252.8608 BOND = 1350.1634 ANGLE = 3627.8622 DIHED = 5353.1162 1-4 NB = 1764.9766 1-4 EEL = 24356.2509 VDWAALS = 52100.2958 EELEC = -484805.5259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 247381.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318121.7895 EKtot = 77961.6972 EPtot = -396083.4867 BOND = 1394.3781 ANGLE = 3658.3102 DIHED = 5321.9526 1-4 NB = 1800.7978 1-4 EEL = 24315.3227 VDWAALS = 52191.5861 EELEC = -484765.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 247382.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318120.5969 EKtot = 77994.0367 EPtot = -396114.6336 BOND = 1393.1953 ANGLE = 3751.7684 DIHED = 5364.8003 1-4 NB = 1770.1497 1-4 EEL = 24300.9311 VDWAALS = 52376.7805 EELEC = -485072.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 247383.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318121.0869 EKtot = 77964.9580 EPtot = -396086.0449 BOND = 1429.9430 ANGLE = 3671.0968 DIHED = 5374.4497 1-4 NB = 1735.2358 1-4 EEL = 24349.4453 VDWAALS = 52419.0037 EELEC = -485065.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 247384.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318121.1523 EKtot = 78097.5656 EPtot = -396218.7180 BOND = 1372.4235 ANGLE = 3749.1313 DIHED = 5344.1755 1-4 NB = 1776.2885 1-4 EEL = 24270.9282 VDWAALS = 52663.3750 EELEC = -485395.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 247385.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318121.0046 EKtot = 78122.1340 EPtot = -396243.1385 BOND = 1375.6367 ANGLE = 3745.1209 DIHED = 5364.6824 1-4 NB = 1750.4208 1-4 EEL = 24336.6938 VDWAALS = 52387.4591 EELEC = -485203.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 247386.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318120.2785 EKtot = 78045.3571 EPtot = -396165.6356 BOND = 1432.5493 ANGLE = 3731.0469 DIHED = 5380.6368 1-4 NB = 1790.0190 1-4 EEL = 24343.6089 VDWAALS = 51816.4893 EELEC = -484659.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 247387.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318118.5624 EKtot = 78264.5118 EPtot = -396383.0741 BOND = 1405.2284 ANGLE = 3789.2369 DIHED = 5368.5377 1-4 NB = 1774.7666 1-4 EEL = 24375.4158 VDWAALS = 52317.1142 EELEC = -485413.3737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 247388.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318119.5433 EKtot = 78226.3645 EPtot = -396345.9078 BOND = 1359.8287 ANGLE = 3743.6414 DIHED = 5350.2077 1-4 NB = 1822.8703 1-4 EEL = 24358.6004 VDWAALS = 52668.3029 EELEC = -485649.3591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 247389.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318120.8215 EKtot = 77958.8705 EPtot = -396079.6920 BOND = 1368.9535 ANGLE = 3718.7183 DIHED = 5358.8330 1-4 NB = 1765.3053 1-4 EEL = 24425.9682 VDWAALS = 52141.4366 EELEC = -484858.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 247390.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318118.9585 EKtot = 78309.2418 EPtot = -396428.2003 BOND = 1369.8294 ANGLE = 3771.1178 DIHED = 5377.1334 1-4 NB = 1796.3517 1-4 EEL = 24292.2371 VDWAALS = 52477.9441 EELEC = -485512.8136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 247391.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318121.4799 EKtot = 78232.5549 EPtot = -396354.0348 BOND = 1365.9544 ANGLE = 3706.5507 DIHED = 5388.7861 1-4 NB = 1793.0735 1-4 EEL = 24319.8643 VDWAALS = 52234.6253 EELEC = -485162.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 247392.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318121.8972 EKtot = 78285.3815 EPtot = -396407.2787 BOND = 1379.4492 ANGLE = 3680.3472 DIHED = 5360.6795 1-4 NB = 1810.5897 1-4 EEL = 24332.5326 VDWAALS = 52116.3458 EELEC = -485087.2227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 247393.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318120.7948 EKtot = 78198.0405 EPtot = -396318.8352 BOND = 1400.9783 ANGLE = 3754.7457 DIHED = 5353.8718 1-4 NB = 1802.7982 1-4 EEL = 24403.2801 VDWAALS = 52572.0692 EELEC = -485606.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 247394.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318120.2842 EKtot = 77825.6490 EPtot = -395945.9332 BOND = 1433.6651 ANGLE = 3703.0141 DIHED = 5399.7484 1-4 NB = 1787.9096 1-4 EEL = 24353.4562 VDWAALS = 52291.4874 EELEC = -484915.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 247395.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318120.4292 EKtot = 78272.8341 EPtot = -396393.2632 BOND = 1394.9763 ANGLE = 3677.8325 DIHED = 5359.1203 1-4 NB = 1807.5674 1-4 EEL = 24349.8016 VDWAALS = 52210.6969 EELEC = -485193.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 247396.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318121.6962 EKtot = 78342.5034 EPtot = -396464.1995 BOND = 1408.1496 ANGLE = 3684.0079 DIHED = 5399.9347 1-4 NB = 1809.4119 1-4 EEL = 24351.2162 VDWAALS = 52441.9965 EELEC = -485558.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 247397.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318120.2061 EKtot = 78147.2908 EPtot = -396267.4968 BOND = 1375.1095 ANGLE = 3716.4300 DIHED = 5374.8238 1-4 NB = 1807.2182 1-4 EEL = 24394.1123 VDWAALS = 52691.3838 EELEC = -485626.5744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 247398.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318122.1397 EKtot = 78134.6526 EPtot = -396256.7923 BOND = 1373.1013 ANGLE = 3677.1321 DIHED = 5354.7004 1-4 NB = 1817.9453 1-4 EEL = 24319.8235 VDWAALS = 52351.6065 EELEC = -485151.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 247399.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318122.5212 EKtot = 78252.9487 EPtot = -396375.4699 BOND = 1408.1889 ANGLE = 3678.7504 DIHED = 5372.0077 1-4 NB = 1778.7246 1-4 EEL = 24351.9416 VDWAALS = 52516.9610 EELEC = -485482.0441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 247400.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318121.1379 EKtot = 78360.9361 EPtot = -396482.0740 BOND = 1413.0635 ANGLE = 3729.1629 DIHED = 5371.5802 1-4 NB = 1777.8958 1-4 EEL = 24344.6761 VDWAALS = 52390.8661 EELEC = -485509.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 247401.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318120.5063 EKtot = 78015.8574 EPtot = -396136.3637 BOND = 1435.2347 ANGLE = 3752.4314 DIHED = 5341.9522 1-4 NB = 1799.9891 1-4 EEL = 24394.2926 VDWAALS = 52689.0578 EELEC = -485549.3216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 247402.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318120.5161 EKtot = 78000.9085 EPtot = -396121.4246 BOND = 1447.9588 ANGLE = 3733.7028 DIHED = 5363.6140 1-4 NB = 1730.1143 1-4 EEL = 24277.3500 VDWAALS = 52296.2126 EELEC = -484970.3771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 247403.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318118.8523 EKtot = 77836.5660 EPtot = -395955.4183 BOND = 1366.7834 ANGLE = 3809.3094 DIHED = 5401.9016 1-4 NB = 1808.8514 1-4 EEL = 24326.3010 VDWAALS = 52410.8629 EELEC = -485079.4279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 247404.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318120.6395 EKtot = 78014.2273 EPtot = -396134.8668 BOND = 1408.1004 ANGLE = 3783.6170 DIHED = 5366.2166 1-4 NB = 1783.1246 1-4 EEL = 24367.1561 VDWAALS = 52274.7418 EELEC = -485117.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 247405.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318120.8829 EKtot = 77920.2307 EPtot = -396041.1136 BOND = 1456.1891 ANGLE = 3695.4412 DIHED = 5381.3394 1-4 NB = 1791.0819 1-4 EEL = 24344.9866 VDWAALS = 52286.8265 EELEC = -484996.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 247406.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318121.4187 EKtot = 77993.6473 EPtot = -396115.0660 BOND = 1403.9768 ANGLE = 3715.7606 DIHED = 5368.4753 1-4 NB = 1812.4139 1-4 EEL = 24357.1668 VDWAALS = 52673.3980 EELEC = -485446.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 247407.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318119.9015 EKtot = 77961.2211 EPtot = -396081.1226 BOND = 1451.5427 ANGLE = 3713.6854 DIHED = 5336.0629 1-4 NB = 1748.2088 1-4 EEL = 24316.8975 VDWAALS = 52293.3210 EELEC = -484940.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 247408.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318121.0986 EKtot = 77881.8929 EPtot = -396002.9915 BOND = 1375.7507 ANGLE = 3696.9378 DIHED = 5402.2395 1-4 NB = 1775.6680 1-4 EEL = 24345.1657 VDWAALS = 52547.6213 EELEC = -485146.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3709E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 247409.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318120.1028 EKtot = 77898.0885 EPtot = -396018.1913 BOND = 1369.8014 ANGLE = 3720.7936 DIHED = 5368.2857 1-4 NB = 1797.5967 1-4 EEL = 24339.7767 VDWAALS = 51936.5091 EELEC = -484550.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3836E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 247410.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318122.5198 EKtot = 78176.7415 EPtot = -396299.2613 BOND = 1376.3044 ANGLE = 3685.2962 DIHED = 5355.0420 1-4 NB = 1823.1627 1-4 EEL = 24445.2107 VDWAALS = 52530.3176 EELEC = -485514.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5967E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 247411.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318122.5086 EKtot = 78113.5188 EPtot = -396236.0274 BOND = 1372.2909 ANGLE = 3660.4235 DIHED = 5369.0614 1-4 NB = 1777.7468 1-4 EEL = 24351.3617 VDWAALS = 52506.1610 EELEC = -485273.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 247412.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318121.0617 EKtot = 78034.1094 EPtot = -396155.1711 BOND = 1360.4474 ANGLE = 3679.2417 DIHED = 5370.6586 1-4 NB = 1797.1267 1-4 EEL = 24320.6899 VDWAALS = 52458.8398 EELEC = -485142.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 247413.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318119.9243 EKtot = 78092.0750 EPtot = -396211.9993 BOND = 1393.4883 ANGLE = 3667.4975 DIHED = 5377.9539 1-4 NB = 1812.9383 1-4 EEL = 24393.7768 VDWAALS = 52711.9592 EELEC = -485569.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 247414.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318120.0935 EKtot = 77811.4354 EPtot = -395931.5289 BOND = 1393.8995 ANGLE = 3763.7148 DIHED = 5343.1832 1-4 NB = 1769.5359 1-4 EEL = 24333.4159 VDWAALS = 51986.9288 EELEC = -484522.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 247415.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318120.9588 EKtot = 78278.7188 EPtot = -396399.6776 BOND = 1440.6467 ANGLE = 3677.8236 DIHED = 5380.5401 1-4 NB = 1785.0332 1-4 EEL = 24341.4960 VDWAALS = 52327.2141 EELEC = -485352.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 247416.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318121.5036 EKtot = 78109.0973 EPtot = -396230.6009 BOND = 1379.2600 ANGLE = 3677.0485 DIHED = 5369.0604 1-4 NB = 1791.0625 1-4 EEL = 24363.6621 VDWAALS = 52446.2282 EELEC = -485256.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 247417.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318119.9012 EKtot = 77891.8604 EPtot = -396011.7616 BOND = 1398.7553 ANGLE = 3651.0549 DIHED = 5342.7295 1-4 NB = 1807.3774 1-4 EEL = 24347.1656 VDWAALS = 52482.9954 EELEC = -485041.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 247418.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318120.0634 EKtot = 78186.1246 EPtot = -396306.1880 BOND = 1370.9054 ANGLE = 3693.6427 DIHED = 5343.4780 1-4 NB = 1818.6715 1-4 EEL = 24407.3146 VDWAALS = 52858.2172 EELEC = -485798.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 247419.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318120.0603 EKtot = 78234.4749 EPtot = -396354.5352 BOND = 1482.5100 ANGLE = 3638.5499 DIHED = 5341.7619 1-4 NB = 1782.5492 1-4 EEL = 24365.5677 VDWAALS = 52616.1008 EELEC = -485581.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 247420.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318120.7384 EKtot = 78265.3480 EPtot = -396386.0865 BOND = 1417.6799 ANGLE = 3715.5052 DIHED = 5361.6182 1-4 NB = 1749.2614 1-4 EEL = 24305.4008 VDWAALS = 52762.7911 EELEC = -485698.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 247421.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318121.4416 EKtot = 78252.6019 EPtot = -396374.0434 BOND = 1440.1796 ANGLE = 3669.7206 DIHED = 5389.3365 1-4 NB = 1787.9786 1-4 EEL = 24348.8445 VDWAALS = 52601.3671 EELEC = -485611.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 247422.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318122.5276 EKtot = 78130.4051 EPtot = -396252.9328 BOND = 1395.3720 ANGLE = 3690.4685 DIHED = 5367.9067 1-4 NB = 1805.0460 1-4 EEL = 24380.2136 VDWAALS = 52520.2334 EELEC = -485412.1729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 247423.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318121.4481 EKtot = 78078.7804 EPtot = -396200.2284 BOND = 1386.0529 ANGLE = 3648.2168 DIHED = 5389.5745 1-4 NB = 1786.9642 1-4 EEL = 24369.0566 VDWAALS = 52690.6465 EELEC = -485470.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 247424.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318120.6734 EKtot = 78120.4820 EPtot = -396241.1554 BOND = 1394.0282 ANGLE = 3740.0218 DIHED = 5331.9565 1-4 NB = 1761.8892 1-4 EEL = 24396.5522 VDWAALS = 52860.4217 EELEC = -485726.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 247425.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318119.2435 EKtot = 78093.4550 EPtot = -396212.6984 BOND = 1416.8031 ANGLE = 3739.9735 DIHED = 5364.9262 1-4 NB = 1757.8823 1-4 EEL = 24393.9969 VDWAALS = 52287.2570 EELEC = -485173.5375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 247426.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318120.4497 EKtot = 78236.0190 EPtot = -396356.4687 BOND = 1400.2697 ANGLE = 3662.4504 DIHED = 5337.6263 1-4 NB = 1774.6267 1-4 EEL = 24397.3077 VDWAALS = 52165.8288 EELEC = -485094.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 247427.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318120.4782 EKtot = 78070.6145 EPtot = -396191.0927 BOND = 1401.8614 ANGLE = 3691.2378 DIHED = 5377.4715 1-4 NB = 1789.7755 1-4 EEL = 24376.0809 VDWAALS = 52569.1180 EELEC = -485396.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 247428.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318120.6138 EKtot = 78278.3112 EPtot = -396398.9250 BOND = 1376.4145 ANGLE = 3713.5551 DIHED = 5358.6108 1-4 NB = 1788.9405 1-4 EEL = 24412.7547 VDWAALS = 52268.9129 EELEC = -485318.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 247429.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318121.2983 EKtot = 78220.8277 EPtot = -396342.1260 BOND = 1427.8184 ANGLE = 3689.1853 DIHED = 5389.8510 1-4 NB = 1806.1897 1-4 EEL = 24352.7363 VDWAALS = 52711.4767 EELEC = -485719.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 247430.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318121.2494 EKtot = 78062.2748 EPtot = -396183.5243 BOND = 1368.9757 ANGLE = 3655.3519 DIHED = 5373.2935 1-4 NB = 1793.0015 1-4 EEL = 24407.3173 VDWAALS = 51914.0738 EELEC = -484695.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 247431.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318119.3719 EKtot = 78046.6587 EPtot = -396166.0306 BOND = 1379.8528 ANGLE = 3687.3190 DIHED = 5370.0149 1-4 NB = 1760.4568 1-4 EEL = 24326.5836 VDWAALS = 52429.8561 EELEC = -485120.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 247432.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318121.2807 EKtot = 77819.8798 EPtot = -395941.1605 BOND = 1384.2668 ANGLE = 3633.9897 DIHED = 5363.6433 1-4 NB = 1790.4128 1-4 EEL = 24391.8678 VDWAALS = 52218.6278 EELEC = -484723.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 247433.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318121.6698 EKtot = 77826.3104 EPtot = -395947.9803 BOND = 1383.8515 ANGLE = 3609.5880 DIHED = 5387.4763 1-4 NB = 1814.0880 1-4 EEL = 24395.5750 VDWAALS = 52385.9966 EELEC = -484924.5556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 247434.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318120.3234 EKtot = 78176.4894 EPtot = -396296.8128 BOND = 1364.3958 ANGLE = 3725.9830 DIHED = 5359.2975 1-4 NB = 1762.6486 1-4 EEL = 24343.5253 VDWAALS = 51984.3814 EELEC = -484837.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 247435.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318119.9285 EKtot = 78418.9025 EPtot = -396538.8310 BOND = 1369.4975 ANGLE = 3705.9691 DIHED = 5374.3237 1-4 NB = 1761.6527 1-4 EEL = 24396.1576 VDWAALS = 52716.0717 EELEC = -485862.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 247436.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318120.1348 EKtot = 78077.8174 EPtot = -396197.9521 BOND = 1443.5476 ANGLE = 3643.4290 DIHED = 5416.8152 1-4 NB = 1755.7908 1-4 EEL = 24332.9988 VDWAALS = 52285.8173 EELEC = -485076.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 247437.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318119.4732 EKtot = 77876.0075 EPtot = -395995.4807 BOND = 1350.4338 ANGLE = 3641.4853 DIHED = 5315.0252 1-4 NB = 1790.3181 1-4 EEL = 24385.2213 VDWAALS = 52371.5377 EELEC = -484849.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 247438.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318119.5403 EKtot = 78065.8397 EPtot = -396185.3800 BOND = 1368.0371 ANGLE = 3710.1732 DIHED = 5364.1674 1-4 NB = 1791.2080 1-4 EEL = 24412.9600 VDWAALS = 52133.3896 EELEC = -484965.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 247439.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318118.9389 EKtot = 77981.8480 EPtot = -396100.7869 BOND = 1407.5565 ANGLE = 3693.8653 DIHED = 5351.4064 1-4 NB = 1760.1787 1-4 EEL = 24368.8761 VDWAALS = 52598.1243 EELEC = -485280.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 247440.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318119.6151 EKtot = 78035.1798 EPtot = -396154.7949 BOND = 1388.0640 ANGLE = 3710.8036 DIHED = 5337.2901 1-4 NB = 1800.0283 1-4 EEL = 24390.6316 VDWAALS = 51892.9736 EELEC = -484674.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 247441.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318121.2220 EKtot = 78172.2833 EPtot = -396293.5053 BOND = 1399.7340 ANGLE = 3728.5318 DIHED = 5378.1183 1-4 NB = 1772.8564 1-4 EEL = 24299.2878 VDWAALS = 52326.8346 EELEC = -485198.8682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5426E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 247442.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318120.1128 EKtot = 78240.2943 EPtot = -396360.4071 BOND = 1384.8513 ANGLE = 3718.2555 DIHED = 5381.7021 1-4 NB = 1758.8733 1-4 EEL = 24363.3013 VDWAALS = 52410.6386 EELEC = -485378.0292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 247443.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318121.4289 EKtot = 78319.1747 EPtot = -396440.6036 BOND = 1380.1330 ANGLE = 3737.4482 DIHED = 5353.7106 1-4 NB = 1813.0059 1-4 EEL = 24375.7522 VDWAALS = 52672.0446 EELEC = -485772.6980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 247444.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318122.0818 EKtot = 78165.7515 EPtot = -396287.8333 BOND = 1370.1666 ANGLE = 3712.7989 DIHED = 5409.1451 1-4 NB = 1788.1740 1-4 EEL = 24343.0342 VDWAALS = 52374.5232 EELEC = -485285.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 247445.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318120.1808 EKtot = 78305.6599 EPtot = -396425.8407 BOND = 1370.7067 ANGLE = 3821.8786 DIHED = 5333.8168 1-4 NB = 1790.9158 1-4 EEL = 24378.6147 VDWAALS = 52662.0499 EELEC = -485783.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 247446.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318119.4750 EKtot = 78082.2544 EPtot = -396201.7295 BOND = 1453.5329 ANGLE = 3775.4098 DIHED = 5361.9339 1-4 NB = 1779.5361 1-4 EEL = 24335.6065 VDWAALS = 52044.1532 EELEC = -484951.9018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 247447.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318119.8523 EKtot = 78205.6888 EPtot = -396325.5411 BOND = 1415.9546 ANGLE = 3770.3338 DIHED = 5384.4603 1-4 NB = 1782.9608 1-4 EEL = 24324.7808 VDWAALS = 52016.2584 EELEC = -485020.2897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 247448.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318121.0503 EKtot = 78021.3135 EPtot = -396142.3638 BOND = 1432.5981 ANGLE = 3764.7245 DIHED = 5343.5553 1-4 NB = 1801.2212 1-4 EEL = 24358.7948 VDWAALS = 52467.0039 EELEC = -485310.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 247449.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318120.9338 EKtot = 77878.6826 EPtot = -395999.6164 BOND = 1436.2174 ANGLE = 3769.0464 DIHED = 5348.0863 1-4 NB = 1771.6274 1-4 EEL = 24325.4778 VDWAALS = 52535.4982 EELEC = -485185.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 247450.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318121.0679 EKtot = 78260.6280 EPtot = -396381.6959 BOND = 1408.6948 ANGLE = 3766.6588 DIHED = 5374.2913 1-4 NB = 1780.4108 1-4 EEL = 24306.2121 VDWAALS = 52181.5176 EELEC = -485199.4813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 247451.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318119.9863 EKtot = 77973.0743 EPtot = -396093.0605 BOND = 1486.8532 ANGLE = 3719.5920 DIHED = 5360.6878 1-4 NB = 1766.1872 1-4 EEL = 24358.7635 VDWAALS = 52779.3255 EELEC = -485564.4698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 247452.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318121.2404 EKtot = 77879.0012 EPtot = -396000.2416 BOND = 1340.3141 ANGLE = 3789.4697 DIHED = 5392.3312 1-4 NB = 1807.1491 1-4 EEL = 24319.5317 VDWAALS = 52662.1729 EELEC = -485311.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 247453.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318119.6532 EKtot = 78007.8158 EPtot = -396127.4690 BOND = 1433.3159 ANGLE = 3798.7957 DIHED = 5392.8287 1-4 NB = 1783.6327 1-4 EEL = 24444.7391 VDWAALS = 52703.9252 EELEC = -485684.7063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 247454.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318121.2602 EKtot = 78148.0219 EPtot = -396269.2821 BOND = 1390.1431 ANGLE = 3752.8320 DIHED = 5427.1424 1-4 NB = 1774.6499 1-4 EEL = 24383.6867 VDWAALS = 52960.7839 EELEC = -485958.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6143E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 247455.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318122.1775 EKtot = 77986.3811 EPtot = -396108.5586 BOND = 1420.0341 ANGLE = 3763.5906 DIHED = 5427.2643 1-4 NB = 1777.7789 1-4 EEL = 24374.3307 VDWAALS = 52108.7619 EELEC = -484980.3192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 247456.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318121.5475 EKtot = 78228.5652 EPtot = -396350.1128 BOND = 1364.1618 ANGLE = 3634.2428 DIHED = 5339.1020 1-4 NB = 1783.8660 1-4 EEL = 24384.4501 VDWAALS = 51714.9560 EELEC = -484570.8913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 247457.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318121.0734 EKtot = 78193.4337 EPtot = -396314.5070 BOND = 1411.7145 ANGLE = 3744.4259 DIHED = 5407.4440 1-4 NB = 1765.2459 1-4 EEL = 24324.6198 VDWAALS = 52033.3767 EELEC = -485001.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 247458.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318121.1783 EKtot = 78217.6778 EPtot = -396338.8561 BOND = 1432.3375 ANGLE = 3746.5799 DIHED = 5316.9718 1-4 NB = 1774.4433 1-4 EEL = 24295.9500 VDWAALS = 52311.1007 EELEC = -485216.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 247459.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318119.8625 EKtot = 78141.6840 EPtot = -396261.5464 BOND = 1433.4392 ANGLE = 3656.9353 DIHED = 5341.2444 1-4 NB = 1776.2824 1-4 EEL = 24373.8780 VDWAALS = 52149.0173 EELEC = -484992.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 247460.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318122.3220 EKtot = 78299.4702 EPtot = -396421.7923 BOND = 1391.6895 ANGLE = 3676.6044 DIHED = 5388.5158 1-4 NB = 1798.8688 1-4 EEL = 24402.2940 VDWAALS = 51797.7567 EELEC = -484877.5214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 247461.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318121.3829 EKtot = 77917.8647 EPtot = -396039.2476 BOND = 1396.8944 ANGLE = 3697.2816 DIHED = 5368.4835 1-4 NB = 1763.9485 1-4 EEL = 24387.0007 VDWAALS = 52227.2028 EELEC = -484880.0592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 247462.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318119.4723 EKtot = 78015.8355 EPtot = -396135.3078 BOND = 1439.5393 ANGLE = 3788.8365 DIHED = 5383.5555 1-4 NB = 1788.5107 1-4 EEL = 24359.2673 VDWAALS = 52403.1832 EELEC = -485298.2002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 247463.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318119.1428 EKtot = 78319.5257 EPtot = -396438.6684 BOND = 1402.4329 ANGLE = 3714.1063 DIHED = 5290.2779 1-4 NB = 1790.5902 1-4 EEL = 24289.5360 VDWAALS = 52519.7217 EELEC = -485445.3335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 247464.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318119.4652 EKtot = 78200.6264 EPtot = -396320.0916 BOND = 1352.1490 ANGLE = 3777.1393 DIHED = 5359.6626 1-4 NB = 1784.9657 1-4 EEL = 24406.3924 VDWAALS = 52695.7156 EELEC = -485696.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 247465.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318121.4584 EKtot = 78008.2151 EPtot = -396129.6735 BOND = 1352.9822 ANGLE = 3682.4733 DIHED = 5351.8965 1-4 NB = 1787.5171 1-4 EEL = 24392.3308 VDWAALS = 52038.8994 EELEC = -484735.7728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 247466.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318120.5521 EKtot = 78316.9985 EPtot = -396437.5506 BOND = 1416.9117 ANGLE = 3654.9862 DIHED = 5362.0117 1-4 NB = 1787.2039 1-4 EEL = 24415.4586 VDWAALS = 52745.4222 EELEC = -485819.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 247467.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318121.6833 EKtot = 78420.5615 EPtot = -396542.2448 BOND = 1347.6997 ANGLE = 3646.9545 DIHED = 5318.4350 1-4 NB = 1766.7311 1-4 EEL = 24360.6007 VDWAALS = 52788.4550 EELEC = -485771.1209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 247468.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318121.2180 EKtot = 78397.0974 EPtot = -396518.3154 BOND = 1396.4528 ANGLE = 3654.4554 DIHED = 5374.1867 1-4 NB = 1781.7643 1-4 EEL = 24334.0676 VDWAALS = 53206.7774 EELEC = -486266.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 247469.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318121.4005 EKtot = 78354.5833 EPtot = -396475.9838 BOND = 1379.0863 ANGLE = 3722.1927 DIHED = 5329.0498 1-4 NB = 1780.6667 1-4 EEL = 24436.8862 VDWAALS = 52812.2055 EELEC = -485936.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 247470.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318119.6253 EKtot = 78039.6574 EPtot = -396159.2827 BOND = 1385.5598 ANGLE = 3681.2564 DIHED = 5343.3121 1-4 NB = 1811.5115 1-4 EEL = 24429.5281 VDWAALS = 52381.5385 EELEC = -485191.9891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 247471.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318119.6036 EKtot = 78350.7717 EPtot = -396470.3753 BOND = 1440.8002 ANGLE = 3736.6319 DIHED = 5358.7859 1-4 NB = 1746.1439 1-4 EEL = 24270.6873 VDWAALS = 52737.9603 EELEC = -485761.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 247472.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318120.3549 EKtot = 77857.3464 EPtot = -395977.7014 BOND = 1397.4513 ANGLE = 3678.0233 DIHED = 5359.1052 1-4 NB = 1782.2365 1-4 EEL = 24379.7106 VDWAALS = 52134.9345 EELEC = -484709.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 247473.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318120.9604 EKtot = 78024.0337 EPtot = -396144.9941 BOND = 1373.8445 ANGLE = 3744.8951 DIHED = 5357.1389 1-4 NB = 1780.8733 1-4 EEL = 24355.1262 VDWAALS = 52166.4467 EELEC = -484923.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 247474.000 TEMP(K) = 299.97 PRESS = 0.0 Etot = -318118.6473 EKtot = 77689.4055 EPtot = -395808.0529 BOND = 1448.5327 ANGLE = 3764.0332 DIHED = 5363.6048 1-4 NB = 1800.9344 1-4 EEL = 24387.2271 VDWAALS = 51999.6769 EELEC = -484572.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 247475.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318119.8272 EKtot = 78213.7025 EPtot = -396333.5298 BOND = 1397.9099 ANGLE = 3671.7743 DIHED = 5376.3771 1-4 NB = 1789.7154 1-4 EEL = 24401.5100 VDWAALS = 52182.8290 EELEC = -485153.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 247476.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318120.9193 EKtot = 78030.4436 EPtot = -396151.3629 BOND = 1374.4699 ANGLE = 3693.2581 DIHED = 5307.1784 1-4 NB = 1787.7569 1-4 EEL = 24375.3145 VDWAALS = 52502.0627 EELEC = -485191.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 247477.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318120.5321 EKtot = 78231.9895 EPtot = -396352.5215 BOND = 1366.9799 ANGLE = 3724.8266 DIHED = 5394.1542 1-4 NB = 1766.3450 1-4 EEL = 24353.5329 VDWAALS = 53038.5010 EELEC = -485996.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 247478.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318119.8725 EKtot = 77995.0681 EPtot = -396114.9406 BOND = 1411.3569 ANGLE = 3728.5358 DIHED = 5413.1647 1-4 NB = 1764.8813 1-4 EEL = 24395.9280 VDWAALS = 52841.8285 EELEC = -485670.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9955E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 247479.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318118.7774 EKtot = 77945.9976 EPtot = -396064.7751 BOND = 1384.9805 ANGLE = 3639.6255 DIHED = 5395.3932 1-4 NB = 1834.0403 1-4 EEL = 24450.1232 VDWAALS = 52203.8119 EELEC = -484972.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 247480.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318119.3831 EKtot = 78145.2118 EPtot = -396264.5949 BOND = 1407.0400 ANGLE = 3659.5991 DIHED = 5374.8141 1-4 NB = 1783.2352 1-4 EEL = 24406.0221 VDWAALS = 52466.8240 EELEC = -485362.1294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 247481.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318119.6755 EKtot = 78297.6786 EPtot = -396417.3541 BOND = 1368.7425 ANGLE = 3744.8765 DIHED = 5376.5317 1-4 NB = 1778.0671 1-4 EEL = 24377.8217 VDWAALS = 52421.8061 EELEC = -485485.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 247482.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318121.3229 EKtot = 77870.0293 EPtot = -395991.3521 BOND = 1427.2867 ANGLE = 3616.3357 DIHED = 5385.4709 1-4 NB = 1773.5599 1-4 EEL = 24404.6473 VDWAALS = 51593.4641 EELEC = -484192.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 247483.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318118.8616 EKtot = 77986.6036 EPtot = -396105.4652 BOND = 1375.3556 ANGLE = 3710.6620 DIHED = 5383.0413 1-4 NB = 1790.8110 1-4 EEL = 24445.9319 VDWAALS = 52690.3790 EELEC = -485501.6459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 247484.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318120.6963 EKtot = 77980.3850 EPtot = -396101.0813 BOND = 1370.7458 ANGLE = 3642.4483 DIHED = 5384.4078 1-4 NB = 1782.4262 1-4 EEL = 24314.7222 VDWAALS = 52412.4845 EELEC = -485008.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 247485.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318122.5407 EKtot = 78100.9930 EPtot = -396223.5337 BOND = 1400.9532 ANGLE = 3595.0013 DIHED = 5385.7691 1-4 NB = 1788.6917 1-4 EEL = 24450.4710 VDWAALS = 52819.1528 EELEC = -485663.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 247486.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318120.5848 EKtot = 78280.5960 EPtot = -396401.1808 BOND = 1380.1493 ANGLE = 3672.4323 DIHED = 5382.7302 1-4 NB = 1757.4000 1-4 EEL = 24343.9709 VDWAALS = 52852.4264 EELEC = -485790.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 247487.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318119.3343 EKtot = 77791.6869 EPtot = -395911.0212 BOND = 1399.2301 ANGLE = 3675.2303 DIHED = 5392.2530 1-4 NB = 1784.7081 1-4 EEL = 24322.9562 VDWAALS = 52216.4919 EELEC = -484701.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 247488.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318120.3960 EKtot = 78092.2917 EPtot = -396212.6877 BOND = 1406.8486 ANGLE = 3679.0912 DIHED = 5365.9082 1-4 NB = 1788.3073 1-4 EEL = 24304.7063 VDWAALS = 52425.7804 EELEC = -485183.3298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 247489.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318120.3616 EKtot = 78204.2532 EPtot = -396324.6148 BOND = 1378.7013 ANGLE = 3677.7738 DIHED = 5393.3354 1-4 NB = 1809.6179 1-4 EEL = 24408.7770 VDWAALS = 53143.9481 EELEC = -486136.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 247490.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318119.9838 EKtot = 78045.7605 EPtot = -396165.7442 BOND = 1352.4631 ANGLE = 3682.5456 DIHED = 5390.7260 1-4 NB = 1777.9202 1-4 EEL = 24358.1263 VDWAALS = 52874.1618 EELEC = -485601.6872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9183E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 247491.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318119.1270 EKtot = 78020.9647 EPtot = -396140.0917 BOND = 1411.4993 ANGLE = 3661.8377 DIHED = 5384.5854 1-4 NB = 1764.6807 1-4 EEL = 24359.8145 VDWAALS = 52705.0810 EELEC = -485427.5903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 247492.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318119.0661 EKtot = 78157.6666 EPtot = -396276.7326 BOND = 1361.3195 ANGLE = 3655.5188 DIHED = 5364.5029 1-4 NB = 1788.1421 1-4 EEL = 24388.4297 VDWAALS = 52495.3953 EELEC = -485330.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 247493.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318120.9910 EKtot = 78229.8007 EPtot = -396350.7917 BOND = 1411.4330 ANGLE = 3699.1687 DIHED = 5366.2130 1-4 NB = 1769.1673 1-4 EEL = 24332.8477 VDWAALS = 52824.0386 EELEC = -485753.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 247494.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318120.8281 EKtot = 78289.7222 EPtot = -396410.5503 BOND = 1415.1080 ANGLE = 3811.5816 DIHED = 5362.7650 1-4 NB = 1763.4719 1-4 EEL = 24384.4328 VDWAALS = 52616.1757 EELEC = -485764.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6393E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 247495.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318121.8769 EKtot = 78044.1647 EPtot = -396166.0416 BOND = 1379.6429 ANGLE = 3681.6587 DIHED = 5371.9277 1-4 NB = 1781.3156 1-4 EEL = 24352.6106 VDWAALS = 51990.8413 EELEC = -484724.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 247496.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318121.4910 EKtot = 78137.3771 EPtot = -396258.8682 BOND = 1383.7013 ANGLE = 3702.4614 DIHED = 5368.9226 1-4 NB = 1764.6876 1-4 EEL = 24387.4290 VDWAALS = 52994.0540 EELEC = -485860.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 247497.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318120.8904 EKtot = 77986.3321 EPtot = -396107.2225 BOND = 1388.5431 ANGLE = 3686.5655 DIHED = 5375.0656 1-4 NB = 1792.1719 1-4 EEL = 24479.7452 VDWAALS = 52710.1084 EELEC = -485539.4223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 247498.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318120.6942 EKtot = 78032.2717 EPtot = -396152.9660 BOND = 1418.6217 ANGLE = 3710.6525 DIHED = 5370.1041 1-4 NB = 1747.7189 1-4 EEL = 24382.2949 VDWAALS = 52507.9002 EELEC = -485290.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9933E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 247499.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318120.7060 EKtot = 78061.5418 EPtot = -396182.2478 BOND = 1371.3049 ANGLE = 3705.7064 DIHED = 5358.8292 1-4 NB = 1777.6849 1-4 EEL = 24416.8430 VDWAALS = 52297.5600 EELEC = -485110.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 247500.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318122.5737 EKtot = 78269.8953 EPtot = -396392.4690 BOND = 1381.1779 ANGLE = 3681.8929 DIHED = 5363.9749 1-4 NB = 1778.1497 1-4 EEL = 24387.3149 VDWAALS = 53185.3039 EELEC = -486170.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 247501.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318121.5917 EKtot = 78361.4440 EPtot = -396483.0357 BOND = 1405.5323 ANGLE = 3660.1697 DIHED = 5385.7433 1-4 NB = 1781.4277 1-4 EEL = 24417.3435 VDWAALS = 52219.9047 EELEC = -485353.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 247502.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318121.8791 EKtot = 78213.8541 EPtot = -396335.7333 BOND = 1419.4426 ANGLE = 3677.7914 DIHED = 5373.9786 1-4 NB = 1753.9775 1-4 EEL = 24424.6962 VDWAALS = 52554.2405 EELEC = -485539.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 247503.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318122.4620 EKtot = 78290.4475 EPtot = -396412.9094 BOND = 1380.0918 ANGLE = 3682.8781 DIHED = 5354.3902 1-4 NB = 1781.6472 1-4 EEL = 24401.4853 VDWAALS = 52348.4382 EELEC = -485361.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 247504.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318123.0704 EKtot = 78252.2185 EPtot = -396375.2889 BOND = 1371.1656 ANGLE = 3715.9570 DIHED = 5400.9326 1-4 NB = 1765.1632 1-4 EEL = 24395.9420 VDWAALS = 52253.2954 EELEC = -485277.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 247505.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318121.1934 EKtot = 78192.2198 EPtot = -396313.4132 BOND = 1432.5112 ANGLE = 3642.6702 DIHED = 5354.3075 1-4 NB = 1789.2371 1-4 EEL = 24415.0227 VDWAALS = 52167.0132 EELEC = -485114.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 247506.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318120.4108 EKtot = 78084.7686 EPtot = -396205.1793 BOND = 1388.6136 ANGLE = 3735.6177 DIHED = 5370.0344 1-4 NB = 1779.0891 1-4 EEL = 24427.5256 VDWAALS = 52497.0637 EELEC = -485403.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 247507.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318120.9486 EKtot = 78277.1482 EPtot = -396398.0968 BOND = 1388.6864 ANGLE = 3727.9258 DIHED = 5410.1389 1-4 NB = 1769.4231 1-4 EEL = 24446.6467 VDWAALS = 52143.1526 EELEC = -485284.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 247508.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318120.3521 EKtot = 78201.6911 EPtot = -396322.0432 BOND = 1352.1314 ANGLE = 3656.7990 DIHED = 5397.1175 1-4 NB = 1791.8901 1-4 EEL = 24371.8583 VDWAALS = 52503.8037 EELEC = -485395.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 247509.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318119.9415 EKtot = 78069.8093 EPtot = -396189.7508 BOND = 1346.4287 ANGLE = 3714.1590 DIHED = 5369.1024 1-4 NB = 1764.2981 1-4 EEL = 24394.5658 VDWAALS = 52791.3930 EELEC = -485569.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 247510.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318118.6801 EKtot = 78071.9710 EPtot = -396190.6511 BOND = 1385.1630 ANGLE = 3740.5803 DIHED = 5375.6835 1-4 NB = 1780.7242 1-4 EEL = 24362.8281 VDWAALS = 52605.6049 EELEC = -485441.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 247511.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318121.3880 EKtot = 78109.5249 EPtot = -396230.9129 BOND = 1388.6909 ANGLE = 3632.3740 DIHED = 5381.8016 1-4 NB = 1797.9522 1-4 EEL = 24418.0047 VDWAALS = 52924.2956 EELEC = -485774.0319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 247512.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318120.8809 EKtot = 77975.5279 EPtot = -396096.4088 BOND = 1385.8515 ANGLE = 3679.9193 DIHED = 5396.6061 1-4 NB = 1774.3303 1-4 EEL = 24377.5709 VDWAALS = 52288.6458 EELEC = -484999.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 247513.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318120.8967 EKtot = 78182.3398 EPtot = -396303.2365 BOND = 1419.9443 ANGLE = 3606.8779 DIHED = 5377.6655 1-4 NB = 1784.5005 1-4 EEL = 24527.8375 VDWAALS = 51945.3595 EELEC = -484965.4215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3031E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 247514.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318120.8068 EKtot = 78086.6671 EPtot = -396207.4740 BOND = 1343.2207 ANGLE = 3636.2741 DIHED = 5421.9696 1-4 NB = 1796.5257 1-4 EEL = 24477.0893 VDWAALS = 52621.3423 EELEC = -485503.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 247515.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318120.4551 EKtot = 78236.3247 EPtot = -396356.7798 BOND = 1344.3217 ANGLE = 3639.3908 DIHED = 5336.5495 1-4 NB = 1787.3507 1-4 EEL = 24442.8269 VDWAALS = 51888.7729 EELEC = -484795.9923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 247516.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318120.8010 EKtot = 77926.3384 EPtot = -396047.1394 BOND = 1395.7796 ANGLE = 3676.5275 DIHED = 5375.9110 1-4 NB = 1754.4113 1-4 EEL = 24385.1317 VDWAALS = 52342.6412 EELEC = -484977.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 247517.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318121.8681 EKtot = 77920.2116 EPtot = -396042.0797 BOND = 1397.6353 ANGLE = 3686.4135 DIHED = 5354.0564 1-4 NB = 1762.9542 1-4 EEL = 24381.3866 VDWAALS = 51983.3490 EELEC = -484607.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 247518.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318120.5541 EKtot = 78280.6935 EPtot = -396401.2475 BOND = 1381.1411 ANGLE = 3670.5427 DIHED = 5378.3924 1-4 NB = 1770.6066 1-4 EEL = 24372.5534 VDWAALS = 52814.1496 EELEC = -485788.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 247519.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318122.4610 EKtot = 78314.8094 EPtot = -396437.2704 BOND = 1351.4869 ANGLE = 3666.4967 DIHED = 5345.5019 1-4 NB = 1790.8333 1-4 EEL = 24421.4419 VDWAALS = 52822.1438 EELEC = -485835.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 247520.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318120.5574 EKtot = 78319.2988 EPtot = -396439.8562 BOND = 1371.6588 ANGLE = 3765.0188 DIHED = 5367.1568 1-4 NB = 1762.7023 1-4 EEL = 24417.9465 VDWAALS = 52448.4494 EELEC = -485572.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 247521.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318119.4648 EKtot = 77903.8248 EPtot = -396023.2896 BOND = 1355.9788 ANGLE = 3666.5751 DIHED = 5337.2480 1-4 NB = 1797.0658 1-4 EEL = 24480.3397 VDWAALS = 52292.4072 EELEC = -484952.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 247522.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318119.5045 EKtot = 77994.8906 EPtot = -396114.3951 BOND = 1435.7184 ANGLE = 3686.9556 DIHED = 5408.2815 1-4 NB = 1782.8368 1-4 EEL = 24409.2431 VDWAALS = 52358.7942 EELEC = -485196.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 247523.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318120.7526 EKtot = 78040.7623 EPtot = -396161.5149 BOND = 1426.3300 ANGLE = 3701.8909 DIHED = 5317.0211 1-4 NB = 1781.1012 1-4 EEL = 24346.0601 VDWAALS = 52189.6737 EELEC = -484923.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 247524.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318119.2419 EKtot = 77968.5197 EPtot = -396087.7616 BOND = 1395.6516 ANGLE = 3686.9148 DIHED = 5391.5219 1-4 NB = 1757.9494 1-4 EEL = 24410.4416 VDWAALS = 52738.0845 EELEC = -485468.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 247525.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318121.3525 EKtot = 78274.7969 EPtot = -396396.1493 BOND = 1374.3492 ANGLE = 3637.8324 DIHED = 5368.2610 1-4 NB = 1771.7297 1-4 EEL = 24386.7848 VDWAALS = 52453.1594 EELEC = -485388.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 247526.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318119.9042 EKtot = 78148.8973 EPtot = -396268.8015 BOND = 1347.0594 ANGLE = 3662.5394 DIHED = 5359.1873 1-4 NB = 1804.6949 1-4 EEL = 24432.0763 VDWAALS = 52418.0804 EELEC = -485292.4392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 247527.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318120.7406 EKtot = 78247.9003 EPtot = -396368.6409 BOND = 1366.6113 ANGLE = 3689.0763 DIHED = 5369.2757 1-4 NB = 1737.2031 1-4 EEL = 24326.1981 VDWAALS = 52254.3759 EELEC = -485111.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 247528.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318120.5284 EKtot = 77766.4483 EPtot = -395886.9767 BOND = 1360.1854 ANGLE = 3665.8738 DIHED = 5380.9482 1-4 NB = 1794.8451 1-4 EEL = 24385.5716 VDWAALS = 52252.1801 EELEC = -484726.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 247529.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318121.0843 EKtot = 78188.3390 EPtot = -396309.4233 BOND = 1376.8387 ANGLE = 3674.2405 DIHED = 5364.5702 1-4 NB = 1769.4292 1-4 EEL = 24446.6191 VDWAALS = 52198.1912 EELEC = -485139.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 247530.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318119.6864 EKtot = 77993.0917 EPtot = -396112.7781 BOND = 1375.4309 ANGLE = 3711.6326 DIHED = 5392.8494 1-4 NB = 1781.2531 1-4 EEL = 24359.2108 VDWAALS = 52692.3810 EELEC = -485425.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 247531.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318119.7889 EKtot = 78229.0890 EPtot = -396348.8780 BOND = 1434.9108 ANGLE = 3657.2238 DIHED = 5364.4970 1-4 NB = 1791.1913 1-4 EEL = 24381.8330 VDWAALS = 52600.5603 EELEC = -485579.0941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 247532.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318121.1243 EKtot = 78058.8961 EPtot = -396180.0204 BOND = 1389.0108 ANGLE = 3647.7820 DIHED = 5349.0274 1-4 NB = 1763.4068 1-4 EEL = 24423.1412 VDWAALS = 52271.5739 EELEC = -485023.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 247533.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318119.6010 EKtot = 78355.9333 EPtot = -396475.5343 BOND = 1372.9951 ANGLE = 3696.7331 DIHED = 5328.0134 1-4 NB = 1767.0998 1-4 EEL = 24364.8113 VDWAALS = 52441.4013 EELEC = -485446.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 247534.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318121.5940 EKtot = 77868.9060 EPtot = -395990.5000 BOND = 1402.3587 ANGLE = 3657.0356 DIHED = 5386.6954 1-4 NB = 1800.2454 1-4 EEL = 24484.3706 VDWAALS = 52286.1202 EELEC = -485007.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 247535.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318121.1754 EKtot = 78396.7140 EPtot = -396517.8894 BOND = 1416.7931 ANGLE = 3733.2785 DIHED = 5351.0338 1-4 NB = 1767.7778 1-4 EEL = 24399.9390 VDWAALS = 52199.9512 EELEC = -485386.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 247536.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318119.9138 EKtot = 78207.1580 EPtot = -396327.0718 BOND = 1411.1493 ANGLE = 3707.1724 DIHED = 5341.6892 1-4 NB = 1772.0186 1-4 EEL = 24389.0900 VDWAALS = 52877.7803 EELEC = -485825.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 247537.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318120.6598 EKtot = 78308.1709 EPtot = -396428.8308 BOND = 1384.2194 ANGLE = 3733.7103 DIHED = 5347.1639 1-4 NB = 1778.0626 1-4 EEL = 24428.1698 VDWAALS = 52881.4601 EELEC = -485981.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 247538.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318120.3597 EKtot = 78097.0460 EPtot = -396217.4057 BOND = 1365.8205 ANGLE = 3721.7175 DIHED = 5397.3808 1-4 NB = 1767.3079 1-4 EEL = 24382.7386 VDWAALS = 52140.2233 EELEC = -484992.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 247539.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318120.9786 EKtot = 78063.4969 EPtot = -396184.4755 BOND = 1307.8305 ANGLE = 3675.2245 DIHED = 5385.1762 1-4 NB = 1795.4637 1-4 EEL = 24456.1382 VDWAALS = 52334.7295 EELEC = -485139.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 247540.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318120.1458 EKtot = 77812.7305 EPtot = -395932.8763 BOND = 1403.2403 ANGLE = 3680.3251 DIHED = 5366.2468 1-4 NB = 1755.2520 1-4 EEL = 24364.1088 VDWAALS = 52407.8865 EELEC = -484909.9358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 247541.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318119.2536 EKtot = 77944.9866 EPtot = -396064.2402 BOND = 1404.3371 ANGLE = 3684.9305 DIHED = 5366.5795 1-4 NB = 1769.0698 1-4 EEL = 24442.9151 VDWAALS = 52864.4192 EELEC = -485596.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 247542.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318120.2477 EKtot = 78274.8810 EPtot = -396395.1287 BOND = 1349.2849 ANGLE = 3726.6859 DIHED = 5370.3970 1-4 NB = 1800.6997 1-4 EEL = 24376.8516 VDWAALS = 52357.7955 EELEC = -485376.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 247543.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318119.5906 EKtot = 78023.3563 EPtot = -396142.9469 BOND = 1387.3401 ANGLE = 3777.9317 DIHED = 5362.6990 1-4 NB = 1772.3639 1-4 EEL = 24383.3782 VDWAALS = 52385.6731 EELEC = -485212.3330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 247544.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318119.1790 EKtot = 78000.6213 EPtot = -396119.8002 BOND = 1374.1030 ANGLE = 3733.5440 DIHED = 5363.2296 1-4 NB = 1788.9391 1-4 EEL = 24429.3972 VDWAALS = 52343.0804 EELEC = -485152.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 247545.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318122.2637 EKtot = 78258.1490 EPtot = -396380.4127 BOND = 1334.8408 ANGLE = 3661.8660 DIHED = 5412.4063 1-4 NB = 1782.2221 1-4 EEL = 24446.8333 VDWAALS = 52494.0972 EELEC = -485512.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 247546.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318120.0253 EKtot = 77874.3700 EPtot = -395994.3953 BOND = 1422.5511 ANGLE = 3759.3073 DIHED = 5378.3733 1-4 NB = 1758.3367 1-4 EEL = 24420.2470 VDWAALS = 52733.7662 EELEC = -485466.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 247547.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318121.4831 EKtot = 78174.2374 EPtot = -396295.7206 BOND = 1376.3977 ANGLE = 3602.2707 DIHED = 5398.5404 1-4 NB = 1780.5872 1-4 EEL = 24496.1283 VDWAALS = 52648.2210 EELEC = -485597.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 247548.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318119.7997 EKtot = 78164.0969 EPtot = -396283.8967 BOND = 1395.0835 ANGLE = 3703.5978 DIHED = 5369.9312 1-4 NB = 1785.0754 1-4 EEL = 24339.5787 VDWAALS = 52932.5178 EELEC = -485809.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 247549.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318119.4580 EKtot = 77910.3097 EPtot = -396029.7677 BOND = 1414.0318 ANGLE = 3720.9735 DIHED = 5354.8357 1-4 NB = 1775.4602 1-4 EEL = 24411.3104 VDWAALS = 52562.3885 EELEC = -485268.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 247550.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318120.4704 EKtot = 78042.2141 EPtot = -396162.6845 BOND = 1390.6931 ANGLE = 3733.2275 DIHED = 5363.1629 1-4 NB = 1787.5576 1-4 EEL = 24399.1443 VDWAALS = 52733.0575 EELEC = -485569.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 247551.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.0465 EKtot = 78021.4385 EPtot = -396141.4850 BOND = 1403.3743 ANGLE = 3766.0832 DIHED = 5406.6315 1-4 NB = 1777.4995 1-4 EEL = 24478.9838 VDWAALS = 52549.3089 EELEC = -485523.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 247552.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318120.8939 EKtot = 78217.8771 EPtot = -396338.7710 BOND = 1380.5515 ANGLE = 3722.5918 DIHED = 5397.3697 1-4 NB = 1807.4051 1-4 EEL = 24423.6090 VDWAALS = 51991.9063 EELEC = -485062.2045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 247553.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318122.1494 EKtot = 78086.3311 EPtot = -396208.4805 BOND = 1468.8245 ANGLE = 3716.7390 DIHED = 5382.5892 1-4 NB = 1735.2393 1-4 EEL = 24390.8554 VDWAALS = 52570.7801 EELEC = -485473.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 247554.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318121.8532 EKtot = 78037.9098 EPtot = -396159.7630 BOND = 1389.4016 ANGLE = 3667.7973 DIHED = 5400.5546 1-4 NB = 1820.3751 1-4 EEL = 24420.9382 VDWAALS = 52096.8617 EELEC = -484955.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9901E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 247555.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318120.5012 EKtot = 78095.8577 EPtot = -396216.3588 BOND = 1345.1325 ANGLE = 3710.2654 DIHED = 5391.8638 1-4 NB = 1757.3933 1-4 EEL = 24450.9032 VDWAALS = 52329.9073 EELEC = -485201.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 247556.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318119.9994 EKtot = 78083.8867 EPtot = -396203.8861 BOND = 1386.1722 ANGLE = 3693.0588 DIHED = 5358.6783 1-4 NB = 1799.4862 1-4 EEL = 24349.5669 VDWAALS = 52420.4847 EELEC = -485211.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 247557.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318119.0623 EKtot = 77986.4720 EPtot = -396105.5343 BOND = 1422.3676 ANGLE = 3745.3459 DIHED = 5343.3001 1-4 NB = 1779.9196 1-4 EEL = 24365.9781 VDWAALS = 52128.8916 EELEC = -484891.3372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 247558.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318120.6677 EKtot = 78206.3780 EPtot = -396327.0456 BOND = 1409.9248 ANGLE = 3690.2888 DIHED = 5347.0139 1-4 NB = 1791.1820 1-4 EEL = 24448.4885 VDWAALS = 52778.7136 EELEC = -485792.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 247559.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318121.7244 EKtot = 78217.3051 EPtot = -396339.0295 BOND = 1361.3160 ANGLE = 3732.2943 DIHED = 5365.1895 1-4 NB = 1804.3196 1-4 EEL = 24431.3583 VDWAALS = 52506.9724 EELEC = -485540.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 247560.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318121.3079 EKtot = 78415.0605 EPtot = -396536.3684 BOND = 1427.7775 ANGLE = 3679.9819 DIHED = 5359.5137 1-4 NB = 1783.0354 1-4 EEL = 24352.2065 VDWAALS = 53114.0323 EELEC = -486252.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 247561.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318118.5680 EKtot = 78027.7421 EPtot = -396146.3101 BOND = 1433.9566 ANGLE = 3803.2309 DIHED = 5375.9407 1-4 NB = 1778.9058 1-4 EEL = 24346.9263 VDWAALS = 52972.9390 EELEC = -485858.2094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 247562.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318120.5354 EKtot = 78184.7145 EPtot = -396305.2499 BOND = 1401.0450 ANGLE = 3781.5785 DIHED = 5343.1355 1-4 NB = 1760.4318 1-4 EEL = 24360.6754 VDWAALS = 52235.2777 EELEC = -485187.3936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 247563.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318121.3720 EKtot = 78480.9077 EPtot = -396602.2797 BOND = 1390.4083 ANGLE = 3741.1430 DIHED = 5341.1114 1-4 NB = 1785.2917 1-4 EEL = 24425.6668 VDWAALS = 52526.6739 EELEC = -485812.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 247564.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318122.9939 EKtot = 78447.1029 EPtot = -396570.0968 BOND = 1359.7088 ANGLE = 3726.3117 DIHED = 5346.1557 1-4 NB = 1772.0152 1-4 EEL = 24361.4020 VDWAALS = 53176.0072 EELEC = -486311.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 247565.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318120.2290 EKtot = 78218.6826 EPtot = -396338.9116 BOND = 1387.5921 ANGLE = 3740.9942 DIHED = 5414.8269 1-4 NB = 1788.7303 1-4 EEL = 24448.8521 VDWAALS = 52476.5151 EELEC = -485596.4222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 247566.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318121.5877 EKtot = 78084.9838 EPtot = -396206.5714 BOND = 1362.5303 ANGLE = 3766.6390 DIHED = 5377.5719 1-4 NB = 1780.0756 1-4 EEL = 24419.1522 VDWAALS = 52675.4190 EELEC = -485587.9594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 247567.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318121.1676 EKtot = 78236.9762 EPtot = -396358.1438 BOND = 1366.3213 ANGLE = 3691.1088 DIHED = 5360.4406 1-4 NB = 1811.1270 1-4 EEL = 24410.0799 VDWAALS = 52376.3357 EELEC = -485373.5571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 247568.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318120.1078 EKtot = 78029.5755 EPtot = -396149.6833 BOND = 1445.2252 ANGLE = 3749.5193 DIHED = 5346.9621 1-4 NB = 1767.4764 1-4 EEL = 24354.5819 VDWAALS = 51952.2731 EELEC = -484765.7213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 247569.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318122.3278 EKtot = 78499.3141 EPtot = -396621.6418 BOND = 1404.6106 ANGLE = 3709.0232 DIHED = 5421.9066 1-4 NB = 1806.7276 1-4 EEL = 24450.3618 VDWAALS = 52637.5760 EELEC = -486051.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 247570.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318119.4691 EKtot = 77813.9067 EPtot = -395933.3757 BOND = 1431.6782 ANGLE = 3758.0780 DIHED = 5380.4778 1-4 NB = 1766.3194 1-4 EEL = 24405.1141 VDWAALS = 52425.3848 EELEC = -485100.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 247571.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318120.1604 EKtot = 78173.4207 EPtot = -396293.5811 BOND = 1398.5162 ANGLE = 3736.6114 DIHED = 5388.6305 1-4 NB = 1780.2326 1-4 EEL = 24416.4023 VDWAALS = 52617.5975 EELEC = -485631.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 247572.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318120.3873 EKtot = 78179.2030 EPtot = -396299.5902 BOND = 1381.4104 ANGLE = 3706.8929 DIHED = 5361.2129 1-4 NB = 1826.5058 1-4 EEL = 24376.3726 VDWAALS = 52165.7207 EELEC = -485117.7054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 247573.000 TEMP(K) = 299.80 PRESS = 0.0 Etot = -318119.3638 EKtot = 77645.7882 EPtot = -395765.1521 BOND = 1446.3172 ANGLE = 3650.3550 DIHED = 5358.7571 1-4 NB = 1775.8091 1-4 EEL = 24432.6905 VDWAALS = 52398.6709 EELEC = -484827.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 247574.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318121.0087 EKtot = 78047.7075 EPtot = -396168.7161 BOND = 1381.2026 ANGLE = 3687.5213 DIHED = 5339.7050 1-4 NB = 1788.8791 1-4 EEL = 24468.0763 VDWAALS = 52918.9046 EELEC = -485753.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 247575.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318121.4380 EKtot = 78094.4773 EPtot = -396215.9154 BOND = 1406.7065 ANGLE = 3685.8385 DIHED = 5422.6522 1-4 NB = 1781.2148 1-4 EEL = 24475.1269 VDWAALS = 52553.9134 EELEC = -485541.3677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 247576.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318122.3012 EKtot = 78104.2212 EPtot = -396226.5224 BOND = 1419.3159 ANGLE = 3748.4824 DIHED = 5378.0951 1-4 NB = 1792.9835 1-4 EEL = 24392.8405 VDWAALS = 52516.9556 EELEC = -485475.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 247577.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318118.9128 EKtot = 78076.0893 EPtot = -396195.0022 BOND = 1387.2649 ANGLE = 3778.1073 DIHED = 5350.1325 1-4 NB = 1774.5122 1-4 EEL = 24434.9840 VDWAALS = 52234.4924 EELEC = -485154.4956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3182E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 247578.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318119.0325 EKtot = 77831.6267 EPtot = -395950.6592 BOND = 1448.2836 ANGLE = 3745.4883 DIHED = 5376.4103 1-4 NB = 1798.9867 1-4 EEL = 24429.6459 VDWAALS = 52840.7292 EELEC = -485590.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 247579.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318120.5774 EKtot = 78227.3373 EPtot = -396347.9147 BOND = 1417.5879 ANGLE = 3745.5983 DIHED = 5364.0813 1-4 NB = 1755.8223 1-4 EEL = 24368.2394 VDWAALS = 52321.3754 EELEC = -485320.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 247580.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318119.7926 EKtot = 77768.2337 EPtot = -395888.0262 BOND = 1332.4034 ANGLE = 3746.4874 DIHED = 5420.6566 1-4 NB = 1788.7011 1-4 EEL = 24390.5888 VDWAALS = 52548.1032 EELEC = -485114.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 247581.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318121.8865 EKtot = 78335.9454 EPtot = -396457.8319 BOND = 1377.4606 ANGLE = 3639.4960 DIHED = 5343.7291 1-4 NB = 1798.9725 1-4 EEL = 24416.8007 VDWAALS = 52444.4586 EELEC = -485478.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 247582.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.3281 EKtot = 78021.2903 EPtot = -396141.6184 BOND = 1389.1025 ANGLE = 3705.2377 DIHED = 5343.8887 1-4 NB = 1774.6385 1-4 EEL = 24381.1084 VDWAALS = 52327.1270 EELEC = -485062.7213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 247583.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318120.2288 EKtot = 78249.8272 EPtot = -396370.0560 BOND = 1364.8032 ANGLE = 3697.0960 DIHED = 5378.5271 1-4 NB = 1805.5086 1-4 EEL = 24449.3084 VDWAALS = 52157.0198 EELEC = -485222.3190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 247584.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318119.7797 EKtot = 77978.4095 EPtot = -396098.1892 BOND = 1372.0843 ANGLE = 3717.0793 DIHED = 5367.0944 1-4 NB = 1792.0840 1-4 EEL = 24415.0567 VDWAALS = 52373.8521 EELEC = -485135.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 247585.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318120.2804 EKtot = 77821.7097 EPtot = -395941.9901 BOND = 1384.1645 ANGLE = 3715.3040 DIHED = 5345.0855 1-4 NB = 1778.1999 1-4 EEL = 24351.8866 VDWAALS = 51996.2217 EELEC = -484512.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 247586.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318120.9951 EKtot = 78109.2448 EPtot = -396230.2399 BOND = 1380.6927 ANGLE = 3688.7329 DIHED = 5345.4753 1-4 NB = 1762.6042 1-4 EEL = 24438.6842 VDWAALS = 52142.8032 EELEC = -484989.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 247587.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318120.5177 EKtot = 78224.7986 EPtot = -396345.3164 BOND = 1301.4468 ANGLE = 3653.3716 DIHED = 5401.1333 1-4 NB = 1792.7179 1-4 EEL = 24424.9698 VDWAALS = 52540.4626 EELEC = -485459.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 247588.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318120.6049 EKtot = 78268.3667 EPtot = -396388.9717 BOND = 1387.4441 ANGLE = 3691.6645 DIHED = 5297.5333 1-4 NB = 1777.5377 1-4 EEL = 24458.2909 VDWAALS = 52734.8451 EELEC = -485736.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 247589.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318120.2556 EKtot = 78289.9413 EPtot = -396410.1970 BOND = 1347.5549 ANGLE = 3702.8288 DIHED = 5346.7226 1-4 NB = 1770.8016 1-4 EEL = 24390.5388 VDWAALS = 53216.6538 EELEC = -486185.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 247590.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318119.7719 EKtot = 78096.6349 EPtot = -396216.4068 BOND = 1324.2787 ANGLE = 3701.9326 DIHED = 5385.2745 1-4 NB = 1804.4052 1-4 EEL = 24401.9964 VDWAALS = 52724.3428 EELEC = -485558.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 247591.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318120.9926 EKtot = 78214.8361 EPtot = -396335.8287 BOND = 1396.8855 ANGLE = 3692.7736 DIHED = 5356.0890 1-4 NB = 1770.1463 1-4 EEL = 24346.5857 VDWAALS = 52664.8806 EELEC = -485563.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 247592.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318119.9254 EKtot = 78306.3712 EPtot = -396426.2966 BOND = 1373.9873 ANGLE = 3705.6893 DIHED = 5402.5602 1-4 NB = 1815.9917 1-4 EEL = 24426.7430 VDWAALS = 53180.9380 EELEC = -486332.2060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 247593.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318118.1740 EKtot = 78217.5728 EPtot = -396335.7468 BOND = 1384.4409 ANGLE = 3698.7513 DIHED = 5352.2578 1-4 NB = 1789.9715 1-4 EEL = 24391.8875 VDWAALS = 52230.9138 EELEC = -485183.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 247594.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318122.4354 EKtot = 78081.9843 EPtot = -396204.4197 BOND = 1389.7125 ANGLE = 3698.6360 DIHED = 5345.8207 1-4 NB = 1759.2965 1-4 EEL = 24345.6913 VDWAALS = 52322.8829 EELEC = -485066.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 247595.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318120.9754 EKtot = 77890.6564 EPtot = -396011.6318 BOND = 1387.3752 ANGLE = 3678.7218 DIHED = 5357.1492 1-4 NB = 1785.9533 1-4 EEL = 24354.3681 VDWAALS = 52229.4929 EELEC = -484804.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 247596.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318119.6999 EKtot = 77675.1065 EPtot = -395794.8064 BOND = 1378.3825 ANGLE = 3685.8146 DIHED = 5367.4524 1-4 NB = 1796.2702 1-4 EEL = 24394.7778 VDWAALS = 52280.6931 EELEC = -484698.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7568E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 247597.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318120.5671 EKtot = 77740.5936 EPtot = -395861.1607 BOND = 1365.1324 ANGLE = 3681.3459 DIHED = 5374.1726 1-4 NB = 1807.4255 1-4 EEL = 24478.7573 VDWAALS = 52518.6028 EELEC = -485086.5971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 247598.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318122.0092 EKtot = 78375.3161 EPtot = -396497.3253 BOND = 1380.6011 ANGLE = 3707.8459 DIHED = 5365.4607 1-4 NB = 1802.4679 1-4 EEL = 24461.8856 VDWAALS = 52085.6003 EELEC = -485301.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 247599.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318120.6295 EKtot = 78054.7505 EPtot = -396175.3800 BOND = 1386.7911 ANGLE = 3714.1911 DIHED = 5369.8213 1-4 NB = 1783.8137 1-4 EEL = 24402.1200 VDWAALS = 52259.5727 EELEC = -485091.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 247600.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318120.6161 EKtot = 77796.2991 EPtot = -395916.9152 BOND = 1462.9064 ANGLE = 3712.4422 DIHED = 5395.5140 1-4 NB = 1778.9183 1-4 EEL = 24411.5503 VDWAALS = 52525.4091 EELEC = -485203.6554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 247601.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318120.0677 EKtot = 77980.2323 EPtot = -396100.3000 BOND = 1392.8876 ANGLE = 3820.8378 DIHED = 5345.5634 1-4 NB = 1752.7541 1-4 EEL = 24440.0047 VDWAALS = 52340.2970 EELEC = -485192.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 247602.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318121.5372 EKtot = 78266.1713 EPtot = -396387.7085 BOND = 1424.9575 ANGLE = 3747.8319 DIHED = 5378.7568 1-4 NB = 1762.1426 1-4 EEL = 24406.7280 VDWAALS = 52815.3976 EELEC = -485923.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 247603.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318119.0728 EKtot = 78081.5565 EPtot = -396200.6293 BOND = 1426.9186 ANGLE = 3845.4211 DIHED = 5349.9365 1-4 NB = 1754.5669 1-4 EEL = 24366.5946 VDWAALS = 52132.6215 EELEC = -485076.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 247604.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318122.6970 EKtot = 78103.0001 EPtot = -396225.6971 BOND = 1396.5172 ANGLE = 3696.0954 DIHED = 5395.0627 1-4 NB = 1813.8338 1-4 EEL = 24440.6806 VDWAALS = 51842.2107 EELEC = -484810.0977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 247605.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318120.6763 EKtot = 78025.0066 EPtot = -396145.6829 BOND = 1395.6639 ANGLE = 3710.2055 DIHED = 5371.7868 1-4 NB = 1773.1885 1-4 EEL = 24399.8583 VDWAALS = 52491.0773 EELEC = -485287.4633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 247606.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318119.9226 EKtot = 78007.3279 EPtot = -396127.2505 BOND = 1382.5244 ANGLE = 3705.3522 DIHED = 5364.6618 1-4 NB = 1768.4156 1-4 EEL = 24409.0049 VDWAALS = 52730.5550 EELEC = -485487.7644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 247607.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318123.0496 EKtot = 78253.2331 EPtot = -396376.2827 BOND = 1413.4715 ANGLE = 3670.7233 DIHED = 5363.9628 1-4 NB = 1765.7688 1-4 EEL = 24375.2331 VDWAALS = 52007.9260 EELEC = -484973.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 247608.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318121.1621 EKtot = 78260.9392 EPtot = -396382.1013 BOND = 1449.9669 ANGLE = 3732.2251 DIHED = 5367.0415 1-4 NB = 1774.2867 1-4 EEL = 24359.1296 VDWAALS = 52516.8228 EELEC = -485581.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 247609.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318121.5026 EKtot = 78357.4575 EPtot = -396478.9601 BOND = 1345.5877 ANGLE = 3707.4031 DIHED = 5360.3458 1-4 NB = 1803.1342 1-4 EEL = 24462.3911 VDWAALS = 52160.0016 EELEC = -485317.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6443E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 247610.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318122.4541 EKtot = 78324.1351 EPtot = -396446.5891 BOND = 1352.2164 ANGLE = 3708.1562 DIHED = 5397.8554 1-4 NB = 1779.0043 1-4 EEL = 24394.6637 VDWAALS = 52661.5911 EELEC = -485740.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 247611.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318121.1568 EKtot = 78117.3894 EPtot = -396238.5462 BOND = 1387.8587 ANGLE = 3695.1826 DIHED = 5355.7388 1-4 NB = 1762.9137 1-4 EEL = 24423.1254 VDWAALS = 52172.9762 EELEC = -485036.3417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 247612.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318119.1234 EKtot = 78045.2245 EPtot = -396164.3479 BOND = 1411.0418 ANGLE = 3678.7841 DIHED = 5392.5386 1-4 NB = 1796.5601 1-4 EEL = 24447.1047 VDWAALS = 52268.0983 EELEC = -485158.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 247613.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318119.9918 EKtot = 78142.5535 EPtot = -396262.5453 BOND = 1337.7807 ANGLE = 3701.5232 DIHED = 5356.6450 1-4 NB = 1792.2042 1-4 EEL = 24445.9325 VDWAALS = 52509.3736 EELEC = -485406.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 247614.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318119.8256 EKtot = 78087.7713 EPtot = -396207.5969 BOND = 1436.1825 ANGLE = 3693.7658 DIHED = 5378.2244 1-4 NB = 1778.6504 1-4 EEL = 24451.9944 VDWAALS = 52102.1028 EELEC = -485048.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 247615.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318120.9262 EKtot = 78030.7441 EPtot = -396151.6702 BOND = 1353.1513 ANGLE = 3713.3040 DIHED = 5335.6804 1-4 NB = 1775.7913 1-4 EEL = 24430.0210 VDWAALS = 52331.3514 EELEC = -485090.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 247616.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318121.3139 EKtot = 78159.6522 EPtot = -396280.9661 BOND = 1337.8931 ANGLE = 3624.5149 DIHED = 5383.1704 1-4 NB = 1797.4526 1-4 EEL = 24446.5703 VDWAALS = 52175.0840 EELEC = -485045.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 247617.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318119.2765 EKtot = 78157.1338 EPtot = -396276.4103 BOND = 1377.4774 ANGLE = 3738.3621 DIHED = 5342.6070 1-4 NB = 1757.9241 1-4 EEL = 24360.1126 VDWAALS = 52858.1038 EELEC = -485710.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 247618.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318119.5043 EKtot = 77954.0520 EPtot = -396073.5562 BOND = 1383.1373 ANGLE = 3685.4600 DIHED = 5349.3362 1-4 NB = 1812.1105 1-4 EEL = 24461.3657 VDWAALS = 52418.5311 EELEC = -485183.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 247619.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318120.5897 EKtot = 77932.7956 EPtot = -396053.3853 BOND = 1366.4671 ANGLE = 3608.1695 DIHED = 5424.4598 1-4 NB = 1786.6761 1-4 EEL = 24450.3438 VDWAALS = 52499.2514 EELEC = -485188.7531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 247620.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318119.4961 EKtot = 77932.0121 EPtot = -396051.5082 BOND = 1345.4180 ANGLE = 3698.5596 DIHED = 5330.6695 1-4 NB = 1778.3197 1-4 EEL = 24390.5418 VDWAALS = 52021.0365 EELEC = -484616.0535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 247621.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318120.8215 EKtot = 77729.4307 EPtot = -395850.2522 BOND = 1394.9173 ANGLE = 3623.1068 DIHED = 5346.9000 1-4 NB = 1775.8590 1-4 EEL = 24414.0000 VDWAALS = 52440.8549 EELEC = -484845.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 247622.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318119.3902 EKtot = 77975.0738 EPtot = -396094.4640 BOND = 1349.3122 ANGLE = 3672.4146 DIHED = 5396.5767 1-4 NB = 1755.7507 1-4 EEL = 24386.5675 VDWAALS = 52294.5998 EELEC = -484949.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 247623.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318120.5933 EKtot = 78138.9573 EPtot = -396259.5506 BOND = 1393.1953 ANGLE = 3718.8322 DIHED = 5394.8600 1-4 NB = 1754.2549 1-4 EEL = 24395.4368 VDWAALS = 52588.5877 EELEC = -485504.7175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 247624.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318121.5338 EKtot = 78083.4135 EPtot = -396204.9473 BOND = 1363.5876 ANGLE = 3673.7635 DIHED = 5364.1327 1-4 NB = 1793.0386 1-4 EEL = 24427.0629 VDWAALS = 52347.0805 EELEC = -485173.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 247625.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318119.2684 EKtot = 77937.3489 EPtot = -396056.6174 BOND = 1463.0480 ANGLE = 3682.0702 DIHED = 5405.6875 1-4 NB = 1756.4342 1-4 EEL = 24403.8876 VDWAALS = 52573.3653 EELEC = -485341.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 247626.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318120.3035 EKtot = 78104.9581 EPtot = -396225.2616 BOND = 1417.4220 ANGLE = 3630.5621 DIHED = 5397.2076 1-4 NB = 1794.7117 1-4 EEL = 24420.8576 VDWAALS = 53020.4762 EELEC = -485906.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 247627.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318120.6634 EKtot = 78060.0864 EPtot = -396180.7497 BOND = 1365.3604 ANGLE = 3651.3028 DIHED = 5377.9919 1-4 NB = 1781.7806 1-4 EEL = 24418.7647 VDWAALS = 52593.9075 EELEC = -485369.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 247628.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318119.4374 EKtot = 78280.7050 EPtot = -396400.1424 BOND = 1399.4670 ANGLE = 3708.4795 DIHED = 5412.7047 1-4 NB = 1744.2288 1-4 EEL = 24388.2109 VDWAALS = 52455.0793 EELEC = -485508.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 247629.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318119.8847 EKtot = 78201.6772 EPtot = -396321.5619 BOND = 1365.1267 ANGLE = 3739.0451 DIHED = 5372.6080 1-4 NB = 1766.4245 1-4 EEL = 24342.0363 VDWAALS = 52429.5926 EELEC = -485336.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 247630.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318121.0064 EKtot = 77947.9386 EPtot = -396068.9450 BOND = 1331.4925 ANGLE = 3690.3445 DIHED = 5377.4228 1-4 NB = 1792.0604 1-4 EEL = 24442.1848 VDWAALS = 52180.7403 EELEC = -484883.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 247631.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318120.6413 EKtot = 77940.9927 EPtot = -396061.6340 BOND = 1380.9371 ANGLE = 3689.1709 DIHED = 5403.1734 1-4 NB = 1780.6826 1-4 EEL = 24363.1959 VDWAALS = 52065.6084 EELEC = -484744.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 247632.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318120.1082 EKtot = 78112.6989 EPtot = -396232.8070 BOND = 1403.6143 ANGLE = 3729.9559 DIHED = 5401.8176 1-4 NB = 1761.1811 1-4 EEL = 24399.1340 VDWAALS = 52853.2832 EELEC = -485781.7932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 247633.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318120.1396 EKtot = 77786.3646 EPtot = -395906.5042 BOND = 1419.4830 ANGLE = 3727.7302 DIHED = 5365.1927 1-4 NB = 1788.5712 1-4 EEL = 24385.8196 VDWAALS = 52406.0640 EELEC = -484999.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 247634.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318121.2726 EKtot = 78081.1274 EPtot = -396202.4000 BOND = 1384.4617 ANGLE = 3745.8654 DIHED = 5406.9210 1-4 NB = 1774.4765 1-4 EEL = 24375.9805 VDWAALS = 52151.9845 EELEC = -485042.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 247635.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318120.9586 EKtot = 77967.0794 EPtot = -396088.0380 BOND = 1391.6336 ANGLE = 3668.6014 DIHED = 5357.4527 1-4 NB = 1766.2237 1-4 EEL = 24442.1147 VDWAALS = 52694.8246 EELEC = -485408.8889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 247636.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318120.9110 EKtot = 78117.0818 EPtot = -396237.9928 BOND = 1380.7350 ANGLE = 3677.7088 DIHED = 5338.2647 1-4 NB = 1759.9658 1-4 EEL = 24379.0386 VDWAALS = 52445.8251 EELEC = -485219.5308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 247637.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318119.8717 EKtot = 77990.3227 EPtot = -396110.1944 BOND = 1433.0612 ANGLE = 3730.6749 DIHED = 5375.3221 1-4 NB = 1769.8943 1-4 EEL = 24303.4983 VDWAALS = 52124.5189 EELEC = -484847.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 247638.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318121.5686 EKtot = 78102.0940 EPtot = -396223.6626 BOND = 1371.5124 ANGLE = 3757.4863 DIHED = 5390.8683 1-4 NB = 1786.4823 1-4 EEL = 24339.0323 VDWAALS = 52644.1106 EELEC = -485513.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 247639.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318119.9109 EKtot = 78151.2387 EPtot = -396271.1497 BOND = 1385.0842 ANGLE = 3654.9255 DIHED = 5362.4256 1-4 NB = 1789.0297 1-4 EEL = 24434.0512 VDWAALS = 52825.0096 EELEC = -485721.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 247640.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318120.3117 EKtot = 77885.8954 EPtot = -396006.2071 BOND = 1395.3841 ANGLE = 3700.0066 DIHED = 5417.3049 1-4 NB = 1771.5281 1-4 EEL = 24363.1691 VDWAALS = 52297.9126 EELEC = -484951.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 247641.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318119.3232 EKtot = 77854.9393 EPtot = -395974.2625 BOND = 1412.9235 ANGLE = 3620.8473 DIHED = 5384.9703 1-4 NB = 1782.7008 1-4 EEL = 24327.0883 VDWAALS = 52262.6717 EELEC = -484765.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 247642.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318120.0548 EKtot = 78289.6360 EPtot = -396409.6908 BOND = 1354.8822 ANGLE = 3717.2254 DIHED = 5396.7409 1-4 NB = 1795.5811 1-4 EEL = 24424.2951 VDWAALS = 52319.8267 EELEC = -485418.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 247643.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318119.0262 EKtot = 78019.3207 EPtot = -396138.3469 BOND = 1370.8175 ANGLE = 3715.3167 DIHED = 5394.9523 1-4 NB = 1788.3982 1-4 EEL = 24404.9567 VDWAALS = 52387.3060 EELEC = -485200.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 247644.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318118.7830 EKtot = 77853.3210 EPtot = -395972.1039 BOND = 1366.4417 ANGLE = 3660.5438 DIHED = 5422.2365 1-4 NB = 1785.8025 1-4 EEL = 24408.0946 VDWAALS = 52938.8751 EELEC = -485554.0981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 247645.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318120.7896 EKtot = 78163.4003 EPtot = -396284.1899 BOND = 1383.3465 ANGLE = 3635.6034 DIHED = 5391.8569 1-4 NB = 1776.6291 1-4 EEL = 24408.0915 VDWAALS = 52938.4192 EELEC = -485818.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 247646.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318121.0941 EKtot = 78143.6793 EPtot = -396264.7734 BOND = 1394.4796 ANGLE = 3666.4937 DIHED = 5352.3955 1-4 NB = 1789.3325 1-4 EEL = 24368.3949 VDWAALS = 52852.4823 EELEC = -485688.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 247647.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318119.0004 EKtot = 78148.9849 EPtot = -396267.9854 BOND = 1434.8990 ANGLE = 3679.4178 DIHED = 5392.1272 1-4 NB = 1770.5251 1-4 EEL = 24339.2897 VDWAALS = 52401.7665 EELEC = -485286.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 247648.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318121.1622 EKtot = 78145.9924 EPtot = -396267.1546 BOND = 1352.5410 ANGLE = 3691.9715 DIHED = 5398.0407 1-4 NB = 1806.1032 1-4 EEL = 24390.6504 VDWAALS = 51988.7007 EELEC = -484895.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 247649.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318118.7296 EKtot = 77873.6969 EPtot = -395992.4265 BOND = 1459.4944 ANGLE = 3670.5344 DIHED = 5372.8892 1-4 NB = 1771.2574 1-4 EEL = 24372.0583 VDWAALS = 53158.8547 EELEC = -485797.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 247650.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318119.9768 EKtot = 77936.6114 EPtot = -396056.5882 BOND = 1356.3017 ANGLE = 3579.6472 DIHED = 5389.0494 1-4 NB = 1839.1613 1-4 EEL = 24505.6668 VDWAALS = 52086.6448 EELEC = -484813.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 247651.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318121.2231 EKtot = 78253.2432 EPtot = -396374.4663 BOND = 1397.2326 ANGLE = 3635.5290 DIHED = 5410.7378 1-4 NB = 1777.8071 1-4 EEL = 24411.9603 VDWAALS = 52522.0509 EELEC = -485529.7840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 247652.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318119.8115 EKtot = 78240.6260 EPtot = -396360.4375 BOND = 1409.0078 ANGLE = 3726.2597 DIHED = 5427.3829 1-4 NB = 1782.3021 1-4 EEL = 24394.0167 VDWAALS = 52471.5942 EELEC = -485571.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 247653.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318119.3408 EKtot = 78116.6706 EPtot = -396236.0114 BOND = 1348.6223 ANGLE = 3744.1907 DIHED = 5322.5563 1-4 NB = 1796.8946 1-4 EEL = 24426.1877 VDWAALS = 52157.6173 EELEC = -485032.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 247654.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318119.2259 EKtot = 78030.1717 EPtot = -396149.3975 BOND = 1415.0493 ANGLE = 3649.8294 DIHED = 5358.0925 1-4 NB = 1778.1578 1-4 EEL = 24432.5950 VDWAALS = 51847.3786 EELEC = -484630.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 247655.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318121.7286 EKtot = 78077.5929 EPtot = -396199.3215 BOND = 1349.0132 ANGLE = 3684.9992 DIHED = 5365.6536 1-4 NB = 1775.8850 1-4 EEL = 24424.7531 VDWAALS = 51869.6034 EELEC = -484669.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 247656.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318120.6007 EKtot = 78138.4869 EPtot = -396259.0876 BOND = 1390.5002 ANGLE = 3727.3314 DIHED = 5376.0055 1-4 NB = 1780.1012 1-4 EEL = 24394.8590 VDWAALS = 51962.1021 EELEC = -484889.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 247657.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318119.8675 EKtot = 78159.6482 EPtot = -396279.5157 BOND = 1432.6409 ANGLE = 3672.2062 DIHED = 5410.2606 1-4 NB = 1761.9526 1-4 EEL = 24371.3633 VDWAALS = 52406.3691 EELEC = -485334.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 247658.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318119.6704 EKtot = 78015.2732 EPtot = -396134.9436 BOND = 1445.2514 ANGLE = 3715.0744 DIHED = 5372.6025 1-4 NB = 1795.3594 1-4 EEL = 24376.7326 VDWAALS = 52201.5227 EELEC = -485041.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 247659.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318120.3187 EKtot = 78162.6047 EPtot = -396282.9234 BOND = 1410.2245 ANGLE = 3704.4737 DIHED = 5378.0238 1-4 NB = 1794.8911 1-4 EEL = 24394.1223 VDWAALS = 52411.2254 EELEC = -485375.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 247660.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318119.8647 EKtot = 78064.9493 EPtot = -396184.8140 BOND = 1398.4142 ANGLE = 3622.8614 DIHED = 5427.1505 1-4 NB = 1784.9429 1-4 EEL = 24365.0978 VDWAALS = 52374.3667 EELEC = -485157.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 247661.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318119.2365 EKtot = 78345.2284 EPtot = -396464.4650 BOND = 1378.3095 ANGLE = 3751.1949 DIHED = 5350.4161 1-4 NB = 1781.8344 1-4 EEL = 24345.0678 VDWAALS = 52765.8964 EELEC = -485837.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 247662.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318120.3841 EKtot = 77945.2504 EPtot = -396065.6345 BOND = 1355.1982 ANGLE = 3696.1101 DIHED = 5407.5973 1-4 NB = 1787.9298 1-4 EEL = 24400.2170 VDWAALS = 52219.0190 EELEC = -484931.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 247663.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318120.6239 EKtot = 78104.7491 EPtot = -396225.3730 BOND = 1436.2196 ANGLE = 3627.7965 DIHED = 5334.4034 1-4 NB = 1791.0461 1-4 EEL = 24369.1568 VDWAALS = 52481.8750 EELEC = -485265.8703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 247664.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318120.9581 EKtot = 78063.6378 EPtot = -396184.5959 BOND = 1413.9442 ANGLE = 3623.9878 DIHED = 5358.6907 1-4 NB = 1813.4746 1-4 EEL = 24444.0867 VDWAALS = 52539.0849 EELEC = -485377.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 247665.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318119.0907 EKtot = 78011.9355 EPtot = -396131.0262 BOND = 1368.8190 ANGLE = 3699.0520 DIHED = 5386.9117 1-4 NB = 1775.1886 1-4 EEL = 24422.3752 VDWAALS = 52019.8219 EELEC = -484803.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 247666.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318121.0269 EKtot = 77985.8810 EPtot = -396106.9080 BOND = 1391.6836 ANGLE = 3680.9029 DIHED = 5408.0370 1-4 NB = 1785.2310 1-4 EEL = 24373.5827 VDWAALS = 52625.0227 EELEC = -485371.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 247667.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318119.5903 EKtot = 77923.8246 EPtot = -396043.4149 BOND = 1473.9922 ANGLE = 3618.5894 DIHED = 5365.0067 1-4 NB = 1789.9823 1-4 EEL = 24398.0887 VDWAALS = 52683.1353 EELEC = -485372.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 247668.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318120.1384 EKtot = 78460.5150 EPtot = -396580.6534 BOND = 1361.0080 ANGLE = 3716.9139 DIHED = 5388.9412 1-4 NB = 1799.7311 1-4 EEL = 24408.9073 VDWAALS = 52274.7719 EELEC = -485530.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 247669.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318121.4619 EKtot = 78243.1451 EPtot = -396364.6071 BOND = 1348.2985 ANGLE = 3716.5020 DIHED = 5389.3250 1-4 NB = 1823.6913 1-4 EEL = 24437.0364 VDWAALS = 52481.8320 EELEC = -485561.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 247670.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318120.2440 EKtot = 78104.2390 EPtot = -396224.4830 BOND = 1378.9129 ANGLE = 3680.9144 DIHED = 5335.8122 1-4 NB = 1776.4735 1-4 EEL = 24356.7764 VDWAALS = 52809.3671 EELEC = -485562.7396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 247671.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318120.0662 EKtot = 78475.2150 EPtot = -396595.2813 BOND = 1384.5600 ANGLE = 3723.4023 DIHED = 5334.8983 1-4 NB = 1793.9008 1-4 EEL = 24406.2502 VDWAALS = 52571.8858 EELEC = -485810.1786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 247672.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318120.5701 EKtot = 78147.5069 EPtot = -396268.0771 BOND = 1394.8463 ANGLE = 3860.9491 DIHED = 5329.8317 1-4 NB = 1814.3812 1-4 EEL = 24360.4139 VDWAALS = 52725.3418 EELEC = -485753.8410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 247673.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318120.5497 EKtot = 78154.4885 EPtot = -396275.0382 BOND = 1400.5554 ANGLE = 3785.2937 DIHED = 5359.7547 1-4 NB = 1765.0027 1-4 EEL = 24363.1396 VDWAALS = 52633.0384 EELEC = -485581.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 247674.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318119.8750 EKtot = 77901.9824 EPtot = -396021.8574 BOND = 1422.4120 ANGLE = 3678.1509 DIHED = 5379.0590 1-4 NB = 1810.4436 1-4 EEL = 24376.4367 VDWAALS = 52429.2389 EELEC = -485117.5984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 247675.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318119.2367 EKtot = 78350.3116 EPtot = -396469.5483 BOND = 1450.5591 ANGLE = 3699.0284 DIHED = 5432.0316 1-4 NB = 1785.5414 1-4 EEL = 24349.9923 VDWAALS = 52393.8758 EELEC = -485580.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 247676.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318121.6424 EKtot = 78194.2690 EPtot = -396315.9113 BOND = 1386.7952 ANGLE = 3619.1527 DIHED = 5324.6580 1-4 NB = 1806.4942 1-4 EEL = 24484.5744 VDWAALS = 52670.0198 EELEC = -485607.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 247677.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318120.9244 EKtot = 78248.1540 EPtot = -396369.0784 BOND = 1405.1985 ANGLE = 3764.6178 DIHED = 5336.5379 1-4 NB = 1774.3230 1-4 EEL = 24382.7566 VDWAALS = 52027.7555 EELEC = -485060.2677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 247678.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318120.6864 EKtot = 78160.0191 EPtot = -396280.7054 BOND = 1397.7123 ANGLE = 3703.1937 DIHED = 5370.1303 1-4 NB = 1795.1572 1-4 EEL = 24400.3056 VDWAALS = 52753.2176 EELEC = -485700.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 247679.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318119.4121 EKtot = 78212.9740 EPtot = -396332.3860 BOND = 1428.9091 ANGLE = 3695.4709 DIHED = 5351.5763 1-4 NB = 1782.2057 1-4 EEL = 24368.6992 VDWAALS = 52789.3987 EELEC = -485748.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 247680.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318120.5575 EKtot = 78399.0913 EPtot = -396519.6488 BOND = 1348.6292 ANGLE = 3721.7785 DIHED = 5367.7901 1-4 NB = 1779.0355 1-4 EEL = 24447.9531 VDWAALS = 52876.7849 EELEC = -486061.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 247681.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318121.3692 EKtot = 78371.4257 EPtot = -396492.7949 BOND = 1377.2021 ANGLE = 3618.3638 DIHED = 5338.0149 1-4 NB = 1780.3962 1-4 EEL = 24442.7341 VDWAALS = 52543.6261 EELEC = -485593.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 247682.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318119.7637 EKtot = 78128.7140 EPtot = -396248.4777 BOND = 1354.1357 ANGLE = 3736.4891 DIHED = 5384.4611 1-4 NB = 1770.3080 1-4 EEL = 24394.5334 VDWAALS = 52359.5207 EELEC = -485247.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 247683.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318120.1878 EKtot = 77930.5830 EPtot = -396050.7709 BOND = 1370.9159 ANGLE = 3692.7707 DIHED = 5389.2635 1-4 NB = 1804.4477 1-4 EEL = 24483.5456 VDWAALS = 52272.8956 EELEC = -485064.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 247684.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318119.8129 EKtot = 78241.6888 EPtot = -396361.5017 BOND = 1375.6132 ANGLE = 3771.3584 DIHED = 5372.1057 1-4 NB = 1768.8660 1-4 EEL = 24373.5413 VDWAALS = 52235.9690 EELEC = -485258.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 247685.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318120.0019 EKtot = 77716.3983 EPtot = -395836.4003 BOND = 1419.0201 ANGLE = 3710.0445 DIHED = 5384.0637 1-4 NB = 1786.9915 1-4 EEL = 24393.4140 VDWAALS = 52527.6117 EELEC = -485057.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 247686.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318121.0884 EKtot = 78040.6387 EPtot = -396161.7271 BOND = 1354.9023 ANGLE = 3662.6160 DIHED = 5332.9360 1-4 NB = 1831.7250 1-4 EEL = 24485.1327 VDWAALS = 51920.6260 EELEC = -484749.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 247687.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318122.4039 EKtot = 78142.8917 EPtot = -396265.2956 BOND = 1359.2205 ANGLE = 3701.5813 DIHED = 5355.0815 1-4 NB = 1760.0591 1-4 EEL = 24433.9693 VDWAALS = 52426.7285 EELEC = -485301.9359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 247688.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318121.2918 EKtot = 77959.9790 EPtot = -396081.2708 BOND = 1364.7826 ANGLE = 3676.4774 DIHED = 5397.0814 1-4 NB = 1807.1601 1-4 EEL = 24470.7531 VDWAALS = 52298.0114 EELEC = -485095.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 247689.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318119.8435 EKtot = 78091.0732 EPtot = -396210.9167 BOND = 1375.3271 ANGLE = 3671.5739 DIHED = 5361.0085 1-4 NB = 1798.3766 1-4 EEL = 24398.7530 VDWAALS = 52217.1456 EELEC = -485033.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 247690.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318118.3345 EKtot = 77956.3369 EPtot = -396074.6714 BOND = 1333.7275 ANGLE = 3703.8083 DIHED = 5371.2714 1-4 NB = 1798.8396 1-4 EEL = 24415.1346 VDWAALS = 52323.7739 EELEC = -485021.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 247691.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318120.3915 EKtot = 77802.6146 EPtot = -395923.0061 BOND = 1304.4647 ANGLE = 3650.6273 DIHED = 5361.2862 1-4 NB = 1802.8526 1-4 EEL = 24380.7979 VDWAALS = 52718.6512 EELEC = -485141.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 247692.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318121.5325 EKtot = 78185.2203 EPtot = -396306.7527 BOND = 1369.7411 ANGLE = 3606.4138 DIHED = 5390.1928 1-4 NB = 1774.1478 1-4 EEL = 24483.5144 VDWAALS = 52694.5604 EELEC = -485625.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 247693.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318119.7130 EKtot = 78150.7272 EPtot = -396270.4402 BOND = 1405.8567 ANGLE = 3612.8476 DIHED = 5340.4004 1-4 NB = 1802.1665 1-4 EEL = 24399.2137 VDWAALS = 52279.2838 EELEC = -485110.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 247694.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318121.2571 EKtot = 78347.3001 EPtot = -396468.5572 BOND = 1342.8661 ANGLE = 3657.2518 DIHED = 5364.2493 1-4 NB = 1789.2328 1-4 EEL = 24399.3318 VDWAALS = 52809.3156 EELEC = -485830.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 247695.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318121.5814 EKtot = 78002.1608 EPtot = -396123.7422 BOND = 1353.3247 ANGLE = 3669.2644 DIHED = 5399.8135 1-4 NB = 1764.8945 1-4 EEL = 24396.8374 VDWAALS = 52274.5020 EELEC = -484982.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 247696.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318118.3925 EKtot = 77860.1395 EPtot = -395978.5321 BOND = 1367.0579 ANGLE = 3565.1067 DIHED = 5349.0416 1-4 NB = 1779.9520 1-4 EEL = 24423.6991 VDWAALS = 52791.0233 EELEC = -485254.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 247697.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318121.0766 EKtot = 78162.7161 EPtot = -396283.7927 BOND = 1353.0497 ANGLE = 3691.3910 DIHED = 5369.0358 1-4 NB = 1782.9151 1-4 EEL = 24441.3593 VDWAALS = 52817.6251 EELEC = -485739.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 247698.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318120.5725 EKtot = 77787.3956 EPtot = -395907.9680 BOND = 1356.9246 ANGLE = 3641.9725 DIHED = 5367.6662 1-4 NB = 1816.9237 1-4 EEL = 24509.2404 VDWAALS = 51924.6972 EELEC = -484525.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 247699.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318120.1277 EKtot = 78147.3886 EPtot = -396267.5163 BOND = 1399.1239 ANGLE = 3646.3394 DIHED = 5334.1792 1-4 NB = 1774.3571 1-4 EEL = 24391.4317 VDWAALS = 52835.7060 EELEC = -485648.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 247700.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318120.1722 EKtot = 77680.9158 EPtot = -395801.0880 BOND = 1425.2693 ANGLE = 3660.8805 DIHED = 5348.3809 1-4 NB = 1784.4671 1-4 EEL = 24375.7755 VDWAALS = 52538.5938 EELEC = -484934.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 247701.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318119.9518 EKtot = 78363.9369 EPtot = -396483.8888 BOND = 1398.4197 ANGLE = 3669.1713 DIHED = 5350.5533 1-4 NB = 1827.9325 1-4 EEL = 24441.6949 VDWAALS = 52252.5359 EELEC = -485424.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7820E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 247702.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318119.2871 EKtot = 78094.8155 EPtot = -396214.1027 BOND = 1374.6564 ANGLE = 3703.2410 DIHED = 5384.5449 1-4 NB = 1805.4683 1-4 EEL = 24471.5287 VDWAALS = 52122.8162 EELEC = -485076.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 247703.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318119.9770 EKtot = 78151.0372 EPtot = -396271.0143 BOND = 1383.2476 ANGLE = 3660.9389 DIHED = 5357.2326 1-4 NB = 1798.8181 1-4 EEL = 24450.1079 VDWAALS = 52220.1073 EELEC = -485141.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 247704.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318121.7339 EKtot = 78067.5011 EPtot = -396189.2350 BOND = 1428.7196 ANGLE = 3617.7848 DIHED = 5335.9413 1-4 NB = 1751.8332 1-4 EEL = 24354.7940 VDWAALS = 52636.2460 EELEC = -485314.5539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 247705.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318121.1874 EKtot = 77909.3582 EPtot = -396030.5456 BOND = 1376.1111 ANGLE = 3675.5424 DIHED = 5324.2093 1-4 NB = 1775.6155 1-4 EEL = 24416.8567 VDWAALS = 52650.7668 EELEC = -485249.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8935E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 247706.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318121.1738 EKtot = 77980.0176 EPtot = -396101.1913 BOND = 1371.3623 ANGLE = 3687.1686 DIHED = 5350.7867 1-4 NB = 1790.3566 1-4 EEL = 24363.1074 VDWAALS = 52481.6862 EELEC = -485145.6591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 247707.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318119.9756 EKtot = 77873.6493 EPtot = -395993.6250 BOND = 1397.6757 ANGLE = 3646.7186 DIHED = 5352.8774 1-4 NB = 1777.9730 1-4 EEL = 24444.6405 VDWAALS = 52491.3806 EELEC = -485104.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 247708.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318121.3169 EKtot = 78458.1702 EPtot = -396579.4871 BOND = 1414.0070 ANGLE = 3681.5166 DIHED = 5347.3851 1-4 NB = 1763.8437 1-4 EEL = 24385.2485 VDWAALS = 53051.4030 EELEC = -486222.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 247709.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318121.0972 EKtot = 78053.9630 EPtot = -396175.0602 BOND = 1343.7753 ANGLE = 3702.8959 DIHED = 5344.3295 1-4 NB = 1795.9210 1-4 EEL = 24441.2146 VDWAALS = 52188.3183 EELEC = -484991.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 247710.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318119.9631 EKtot = 77870.7128 EPtot = -395990.6759 BOND = 1422.1549 ANGLE = 3734.6323 DIHED = 5390.7751 1-4 NB = 1786.3486 1-4 EEL = 24423.7762 VDWAALS = 52372.3917 EELEC = -485120.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 247711.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318119.7172 EKtot = 77939.4413 EPtot = -396059.1585 BOND = 1363.7102 ANGLE = 3671.7251 DIHED = 5431.5543 1-4 NB = 1779.1948 1-4 EEL = 24465.6660 VDWAALS = 52600.7620 EELEC = -485371.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 247712.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318120.5132 EKtot = 78075.0259 EPtot = -396195.5391 BOND = 1375.1849 ANGLE = 3664.0566 DIHED = 5352.6236 1-4 NB = 1810.1757 1-4 EEL = 24389.7756 VDWAALS = 52414.3029 EELEC = -485201.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 247713.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318120.7945 EKtot = 78319.5206 EPtot = -396440.3151 BOND = 1469.2317 ANGLE = 3721.3365 DIHED = 5406.0159 1-4 NB = 1754.6633 1-4 EEL = 24400.9871 VDWAALS = 52152.2905 EELEC = -485344.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6446E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 247714.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318119.9905 EKtot = 78106.2286 EPtot = -396226.2190 BOND = 1390.3868 ANGLE = 3713.0438 DIHED = 5357.7224 1-4 NB = 1762.7015 1-4 EEL = 24431.7112 VDWAALS = 52355.9620 EELEC = -485237.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 247715.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318118.5769 EKtot = 77909.7464 EPtot = -396028.3233 BOND = 1416.9923 ANGLE = 3710.8827 DIHED = 5363.9461 1-4 NB = 1805.6882 1-4 EEL = 24350.8319 VDWAALS = 52718.9387 EELEC = -485395.6032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 247716.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318120.5124 EKtot = 78007.2753 EPtot = -396127.7877 BOND = 1404.0492 ANGLE = 3693.5507 DIHED = 5382.2086 1-4 NB = 1790.4880 1-4 EEL = 24409.6819 VDWAALS = 53026.1594 EELEC = -485833.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 247717.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318119.7239 EKtot = 78089.3065 EPtot = -396209.0305 BOND = 1352.0808 ANGLE = 3646.0628 DIHED = 5378.3349 1-4 NB = 1808.5566 1-4 EEL = 24409.9132 VDWAALS = 52516.7955 EELEC = -485320.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 247718.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318120.3550 EKtot = 78016.8372 EPtot = -396137.1922 BOND = 1391.8190 ANGLE = 3697.6365 DIHED = 5380.8234 1-4 NB = 1803.4956 1-4 EEL = 24387.0999 VDWAALS = 52740.4217 EELEC = -485538.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 247719.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318119.3500 EKtot = 78094.7975 EPtot = -396214.1475 BOND = 1381.0345 ANGLE = 3786.5518 DIHED = 5331.5611 1-4 NB = 1779.2780 1-4 EEL = 24322.4064 VDWAALS = 52589.5984 EELEC = -485404.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 247720.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318119.7837 EKtot = 78121.1602 EPtot = -396240.9439 BOND = 1390.8323 ANGLE = 3644.8171 DIHED = 5336.6096 1-4 NB = 1799.4958 1-4 EEL = 24441.5141 VDWAALS = 52077.6398 EELEC = -484931.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 247721.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318120.7737 EKtot = 77745.1563 EPtot = -395865.9300 BOND = 1367.1713 ANGLE = 3648.1706 DIHED = 5393.1703 1-4 NB = 1792.1362 1-4 EEL = 24387.9428 VDWAALS = 52125.8100 EELEC = -484580.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6962E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 247722.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318121.8476 EKtot = 78325.5013 EPtot = -396447.3489 BOND = 1402.8294 ANGLE = 3747.9774 DIHED = 5361.6690 1-4 NB = 1778.6913 1-4 EEL = 24405.3230 VDWAALS = 52919.2464 EELEC = -486063.0855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 247723.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318120.3544 EKtot = 78069.8431 EPtot = -396190.1976 BOND = 1416.1726 ANGLE = 3727.2014 DIHED = 5360.6371 1-4 NB = 1802.1558 1-4 EEL = 24330.2483 VDWAALS = 52575.7979 EELEC = -485402.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2968E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 247724.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318121.1324 EKtot = 78423.3970 EPtot = -396544.5294 BOND = 1376.2635 ANGLE = 3690.3854 DIHED = 5319.9454 1-4 NB = 1757.2108 1-4 EEL = 24328.3380 VDWAALS = 52714.1162 EELEC = -485730.7887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 247725.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318119.9133 EKtot = 78234.6119 EPtot = -396354.5252 BOND = 1415.1642 ANGLE = 3756.1393 DIHED = 5326.3296 1-4 NB = 1790.2155 1-4 EEL = 24389.7067 VDWAALS = 52194.9398 EELEC = -485227.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 247726.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318120.6938 EKtot = 78240.3689 EPtot = -396361.0627 BOND = 1331.6377 ANGLE = 3801.4211 DIHED = 5368.8695 1-4 NB = 1795.3956 1-4 EEL = 24372.7873 VDWAALS = 52985.3305 EELEC = -486016.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 247727.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318118.6546 EKtot = 78031.5178 EPtot = -396150.1724 BOND = 1378.8914 ANGLE = 3780.4666 DIHED = 5356.8012 1-4 NB = 1787.7012 1-4 EEL = 24410.7210 VDWAALS = 52633.7463 EELEC = -485498.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 247728.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318119.8128 EKtot = 78253.8236 EPtot = -396373.6364 BOND = 1412.9420 ANGLE = 3727.3113 DIHED = 5397.1297 1-4 NB = 1768.1095 1-4 EEL = 24370.8890 VDWAALS = 52303.1790 EELEC = -485353.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 247729.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318118.4260 EKtot = 78067.7229 EPtot = -396186.1489 BOND = 1448.7797 ANGLE = 3717.2932 DIHED = 5377.9643 1-4 NB = 1772.4890 1-4 EEL = 24318.6066 VDWAALS = 52044.0820 EELEC = -484865.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 247730.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318121.3897 EKtot = 78243.2023 EPtot = -396364.5920 BOND = 1395.6226 ANGLE = 3685.9261 DIHED = 5374.6415 1-4 NB = 1800.8730 1-4 EEL = 24332.4357 VDWAALS = 52167.6256 EELEC = -485121.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 247731.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318120.5786 EKtot = 78295.5338 EPtot = -396416.1125 BOND = 1359.6339 ANGLE = 3712.1548 DIHED = 5356.3577 1-4 NB = 1793.8225 1-4 EEL = 24358.1328 VDWAALS = 52731.3457 EELEC = -485727.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 247732.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318119.6089 EKtot = 78194.5438 EPtot = -396314.1527 BOND = 1445.5154 ANGLE = 3679.3036 DIHED = 5411.8442 1-4 NB = 1800.6006 1-4 EEL = 24408.3932 VDWAALS = 52516.5771 EELEC = -485576.3869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 247733.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318120.2989 EKtot = 77964.2020 EPtot = -396084.5009 BOND = 1402.2446 ANGLE = 3681.8277 DIHED = 5356.0715 1-4 NB = 1809.4072 1-4 EEL = 24433.7975 VDWAALS = 52020.6866 EELEC = -484788.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 247734.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318118.8162 EKtot = 77809.2234 EPtot = -395928.0396 BOND = 1412.9806 ANGLE = 3763.7017 DIHED = 5420.9486 1-4 NB = 1750.7968 1-4 EEL = 24366.4296 VDWAALS = 52519.1944 EELEC = -485162.0913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 247735.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318119.2540 EKtot = 78347.0444 EPtot = -396466.2984 BOND = 1361.1440 ANGLE = 3726.5162 DIHED = 5389.7982 1-4 NB = 1785.2062 1-4 EEL = 24390.5512 VDWAALS = 52349.8026 EELEC = -485469.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 247736.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318118.7815 EKtot = 78039.8116 EPtot = -396158.5931 BOND = 1391.9143 ANGLE = 3659.1394 DIHED = 5385.6155 1-4 NB = 1774.9783 1-4 EEL = 24406.5219 VDWAALS = 52070.2143 EELEC = -484846.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 247737.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318120.1427 EKtot = 77937.4326 EPtot = -396057.5753 BOND = 1380.7038 ANGLE = 3735.6265 DIHED = 5350.8474 1-4 NB = 1760.6649 1-4 EEL = 24411.9204 VDWAALS = 52799.5966 EELEC = -485496.9350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 247738.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318120.2811 EKtot = 78197.4625 EPtot = -396317.7436 BOND = 1400.2711 ANGLE = 3700.3099 DIHED = 5425.0847 1-4 NB = 1768.6204 1-4 EEL = 24434.9437 VDWAALS = 52122.7938 EELEC = -485169.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 247739.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318120.9277 EKtot = 78416.0836 EPtot = -396537.0113 BOND = 1403.5212 ANGLE = 3676.6780 DIHED = 5412.8487 1-4 NB = 1790.9485 1-4 EEL = 24359.2854 VDWAALS = 52851.1799 EELEC = -486031.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 247740.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318120.6656 EKtot = 78050.8693 EPtot = -396171.5350 BOND = 1388.2677 ANGLE = 3631.0512 DIHED = 5371.2620 1-4 NB = 1803.0029 1-4 EEL = 24473.5686 VDWAALS = 52381.0547 EELEC = -485219.7420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 247741.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -318121.4884 EKtot = 78600.1359 EPtot = -396721.6243 BOND = 1385.1452 ANGLE = 3760.6717 DIHED = 5409.2460 1-4 NB = 1761.8618 1-4 EEL = 24371.6794 VDWAALS = 52625.3732 EELEC = -486035.6016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 247742.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318121.0523 EKtot = 78245.2472 EPtot = -396366.2995 BOND = 1366.1169 ANGLE = 3769.4100 DIHED = 5409.7085 1-4 NB = 1796.1814 1-4 EEL = 24360.3768 VDWAALS = 52507.7059 EELEC = -485575.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 247743.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318120.4723 EKtot = 78155.2749 EPtot = -396275.7472 BOND = 1387.6384 ANGLE = 3677.1165 DIHED = 5410.8727 1-4 NB = 1759.5693 1-4 EEL = 24307.2087 VDWAALS = 52325.7216 EELEC = -485143.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 247744.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318119.2912 EKtot = 78081.6942 EPtot = -396200.9854 BOND = 1394.7431 ANGLE = 3732.9985 DIHED = 5345.4908 1-4 NB = 1788.4172 1-4 EEL = 24365.6292 VDWAALS = 52299.7894 EELEC = -485128.0535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 247745.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318120.8773 EKtot = 78002.0233 EPtot = -396122.9006 BOND = 1354.7566 ANGLE = 3702.2471 DIHED = 5376.0257 1-4 NB = 1783.5253 1-4 EEL = 24419.4101 VDWAALS = 52445.1999 EELEC = -485204.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 247746.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318120.4933 EKtot = 78366.7585 EPtot = -396487.2518 BOND = 1340.9107 ANGLE = 3692.4548 DIHED = 5395.7778 1-4 NB = 1776.9929 1-4 EEL = 24368.9510 VDWAALS = 52732.4554 EELEC = -485794.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 247747.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318118.7659 EKtot = 77991.5457 EPtot = -396110.3116 BOND = 1433.2178 ANGLE = 3676.8524 DIHED = 5398.8937 1-4 NB = 1800.7579 1-4 EEL = 24416.3967 VDWAALS = 52163.6000 EELEC = -485000.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 247748.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318120.1258 EKtot = 78138.5384 EPtot = -396258.6642 BOND = 1395.3908 ANGLE = 3772.9531 DIHED = 5452.4274 1-4 NB = 1772.9091 1-4 EEL = 24318.6833 VDWAALS = 52350.2823 EELEC = -485321.3104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 247749.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318120.6627 EKtot = 78359.7828 EPtot = -396480.4456 BOND = 1357.9622 ANGLE = 3762.1000 DIHED = 5417.0327 1-4 NB = 1742.8629 1-4 EEL = 24259.0893 VDWAALS = 52643.7941 EELEC = -485663.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 247750.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318119.3206 EKtot = 78239.1307 EPtot = -396358.4513 BOND = 1379.0944 ANGLE = 3695.4846 DIHED = 5398.6455 1-4 NB = 1775.4362 1-4 EEL = 24392.4446 VDWAALS = 52388.7585 EELEC = -485388.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 247751.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318121.1845 EKtot = 78182.9201 EPtot = -396304.1046 BOND = 1361.2129 ANGLE = 3707.3664 DIHED = 5369.8908 1-4 NB = 1799.7654 1-4 EEL = 24397.3094 VDWAALS = 52722.7449 EELEC = -485662.3943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 247752.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318118.3087 EKtot = 78084.1542 EPtot = -396202.4629 BOND = 1426.1529 ANGLE = 3702.1120 DIHED = 5361.4113 1-4 NB = 1767.8853 1-4 EEL = 24376.8865 VDWAALS = 51721.8191 EELEC = -484558.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 247753.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318118.2546 EKtot = 77951.7223 EPtot = -396069.9769 BOND = 1398.4990 ANGLE = 3689.3278 DIHED = 5346.8613 1-4 NB = 1784.8899 1-4 EEL = 24392.8470 VDWAALS = 52293.8949 EELEC = -484976.2968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 247754.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318119.3988 EKtot = 78312.0555 EPtot = -396431.4543 BOND = 1415.8230 ANGLE = 3647.6843 DIHED = 5345.0092 1-4 NB = 1807.2044 1-4 EEL = 24393.2727 VDWAALS = 52753.2577 EELEC = -485793.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 247755.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318119.0112 EKtot = 77998.4099 EPtot = -396117.4211 BOND = 1409.5411 ANGLE = 3778.3481 DIHED = 5339.1286 1-4 NB = 1779.9903 1-4 EEL = 24377.5847 VDWAALS = 51982.4409 EELEC = -484784.4547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 247756.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318120.1241 EKtot = 78124.4999 EPtot = -396244.6240 BOND = 1424.5994 ANGLE = 3758.3788 DIHED = 5398.2481 1-4 NB = 1770.8365 1-4 EEL = 24363.8593 VDWAALS = 51910.3379 EELEC = -484870.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 247757.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318119.0689 EKtot = 77904.2078 EPtot = -396023.2767 BOND = 1349.1927 ANGLE = 3713.8607 DIHED = 5357.7303 1-4 NB = 1808.6471 1-4 EEL = 24440.0233 VDWAALS = 53068.8043 EELEC = -485761.5351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 247758.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318119.2691 EKtot = 78057.2053 EPtot = -396176.4744 BOND = 1394.2897 ANGLE = 3618.2719 DIHED = 5378.8248 1-4 NB = 1753.1165 1-4 EEL = 24407.9271 VDWAALS = 52268.5803 EELEC = -484997.4846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 247759.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318118.3459 EKtot = 78186.0655 EPtot = -396304.4114 BOND = 1375.7138 ANGLE = 3741.0172 DIHED = 5394.4442 1-4 NB = 1801.7885 1-4 EEL = 24398.5744 VDWAALS = 52775.2876 EELEC = -485791.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 247760.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318119.0622 EKtot = 78210.7460 EPtot = -396329.8081 BOND = 1358.2610 ANGLE = 3716.5321 DIHED = 5408.2290 1-4 NB = 1777.3042 1-4 EEL = 24388.6402 VDWAALS = 52324.8897 EELEC = -485303.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 247761.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318119.1690 EKtot = 78243.9855 EPtot = -396363.1545 BOND = 1371.5975 ANGLE = 3635.6007 DIHED = 5400.3810 1-4 NB = 1803.5043 1-4 EEL = 24329.4672 VDWAALS = 52185.5782 EELEC = -485089.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 247762.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318118.5618 EKtot = 77967.6673 EPtot = -396086.2290 BOND = 1376.9486 ANGLE = 3702.5218 DIHED = 5394.2502 1-4 NB = 1766.4336 1-4 EEL = 24309.2196 VDWAALS = 52248.3573 EELEC = -484883.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 247763.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318119.1067 EKtot = 78126.2335 EPtot = -396245.3402 BOND = 1371.4835 ANGLE = 3687.1611 DIHED = 5350.2301 1-4 NB = 1780.5073 1-4 EEL = 24403.6653 VDWAALS = 52534.9587 EELEC = -485373.3463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7448E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 247764.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318118.5466 EKtot = 78105.2494 EPtot = -396223.7960 BOND = 1367.1830 ANGLE = 3780.7850 DIHED = 5391.5333 1-4 NB = 1804.6241 1-4 EEL = 24295.0351 VDWAALS = 52105.3439 EELEC = -484968.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 247765.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318119.3892 EKtot = 78176.3777 EPtot = -396295.7669 BOND = 1435.4535 ANGLE = 3737.7740 DIHED = 5378.8505 1-4 NB = 1781.2738 1-4 EEL = 24442.1214 VDWAALS = 51970.5742 EELEC = -485041.8143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 247766.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318121.0452 EKtot = 78511.5728 EPtot = -396632.6181 BOND = 1383.2708 ANGLE = 3751.4461 DIHED = 5379.0067 1-4 NB = 1761.5989 1-4 EEL = 24379.3267 VDWAALS = 52535.1927 EELEC = -485822.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 247767.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318120.7796 EKtot = 78112.1528 EPtot = -396232.9324 BOND = 1371.2991 ANGLE = 3727.1565 DIHED = 5363.9650 1-4 NB = 1806.0919 1-4 EEL = 24425.7313 VDWAALS = 52717.6042 EELEC = -485644.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 247768.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318120.6828 EKtot = 78441.8295 EPtot = -396562.5123 BOND = 1370.2023 ANGLE = 3775.1756 DIHED = 5366.5254 1-4 NB = 1785.8201 1-4 EEL = 24330.8982 VDWAALS = 52667.2763 EELEC = -485858.4103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 247769.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318121.1936 EKtot = 78194.3193 EPtot = -396315.5129 BOND = 1401.5597 ANGLE = 3747.2547 DIHED = 5347.8409 1-4 NB = 1797.9570 1-4 EEL = 24369.9451 VDWAALS = 52549.5526 EELEC = -485529.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 247770.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318120.7685 EKtot = 78265.0733 EPtot = -396385.8418 BOND = 1380.3488 ANGLE = 3679.3331 DIHED = 5364.9221 1-4 NB = 1782.8726 1-4 EEL = 24403.9864 VDWAALS = 52505.7950 EELEC = -485503.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 247771.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318120.7295 EKtot = 78364.1407 EPtot = -396484.8702 BOND = 1411.1540 ANGLE = 3686.2622 DIHED = 5356.3207 1-4 NB = 1776.8788 1-4 EEL = 24355.5943 VDWAALS = 52985.2765 EELEC = -486056.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 247772.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318119.9953 EKtot = 78203.6604 EPtot = -396323.6557 BOND = 1414.6873 ANGLE = 3687.1057 DIHED = 5376.5545 1-4 NB = 1787.6516 1-4 EEL = 24378.7232 VDWAALS = 52345.5558 EELEC = -485313.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 247773.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318121.0244 EKtot = 78164.8078 EPtot = -396285.8322 BOND = 1400.7375 ANGLE = 3701.9282 DIHED = 5345.3235 1-4 NB = 1752.5492 1-4 EEL = 24408.0493 VDWAALS = 52493.0250 EELEC = -485387.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 247774.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318118.9204 EKtot = 77980.2415 EPtot = -396099.1619 BOND = 1358.7380 ANGLE = 3692.4251 DIHED = 5381.9194 1-4 NB = 1822.8539 1-4 EEL = 24355.2423 VDWAALS = 52477.4686 EELEC = -485187.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 247775.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318118.2788 EKtot = 78289.6199 EPtot = -396407.8987 BOND = 1347.6464 ANGLE = 3674.2691 DIHED = 5399.0488 1-4 NB = 1798.8890 1-4 EEL = 24486.5985 VDWAALS = 52562.3186 EELEC = -485676.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 247776.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318119.8938 EKtot = 78109.1437 EPtot = -396229.0375 BOND = 1350.2671 ANGLE = 3701.5845 DIHED = 5410.5485 1-4 NB = 1814.4570 1-4 EEL = 24370.9663 VDWAALS = 52801.1336 EELEC = -485677.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 247777.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318121.0380 EKtot = 78218.6726 EPtot = -396339.7106 BOND = 1385.5294 ANGLE = 3689.8689 DIHED = 5404.5973 1-4 NB = 1804.1832 1-4 EEL = 24364.5218 VDWAALS = 52865.2196 EELEC = -485853.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 247778.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318120.9767 EKtot = 78171.8323 EPtot = -396292.8090 BOND = 1381.0639 ANGLE = 3538.2467 DIHED = 5400.9118 1-4 NB = 1779.8905 1-4 EEL = 24388.2307 VDWAALS = 52273.9809 EELEC = -485055.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 247779.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318120.7389 EKtot = 78276.7509 EPtot = -396397.4899 BOND = 1402.5316 ANGLE = 3714.2212 DIHED = 5363.1063 1-4 NB = 1772.7161 1-4 EEL = 24335.2428 VDWAALS = 52540.2139 EELEC = -485525.5218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 247780.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318119.9527 EKtot = 78165.0799 EPtot = -396285.0327 BOND = 1394.9508 ANGLE = 3680.7006 DIHED = 5415.9052 1-4 NB = 1790.8948 1-4 EEL = 24337.3539 VDWAALS = 52821.3164 EELEC = -485726.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 247781.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318121.3273 EKtot = 77769.8834 EPtot = -395891.2107 BOND = 1344.2290 ANGLE = 3763.1484 DIHED = 5397.6970 1-4 NB = 1787.1520 1-4 EEL = 24282.9010 VDWAALS = 52347.2999 EELEC = -484813.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5497E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 247782.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318120.0172 EKtot = 78141.3882 EPtot = -396261.4053 BOND = 1391.9241 ANGLE = 3688.9638 DIHED = 5394.0738 1-4 NB = 1804.2294 1-4 EEL = 24332.0117 VDWAALS = 52547.0268 EELEC = -485419.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 247783.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318119.9507 EKtot = 77971.7478 EPtot = -396091.6985 BOND = 1371.7607 ANGLE = 3753.9572 DIHED = 5368.9429 1-4 NB = 1789.1080 1-4 EEL = 24400.5801 VDWAALS = 52222.1600 EELEC = -484998.2074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 247784.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318121.7265 EKtot = 78261.3418 EPtot = -396383.0683 BOND = 1418.5764 ANGLE = 3641.7854 DIHED = 5421.1497 1-4 NB = 1788.6235 1-4 EEL = 24379.4822 VDWAALS = 52785.1617 EELEC = -485817.8472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 247785.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318119.5561 EKtot = 78420.6592 EPtot = -396540.2153 BOND = 1375.7027 ANGLE = 3727.1658 DIHED = 5358.9439 1-4 NB = 1792.1427 1-4 EEL = 24358.8794 VDWAALS = 52441.7506 EELEC = -485594.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 247786.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318119.5720 EKtot = 78117.4723 EPtot = -396237.0443 BOND = 1413.6720 ANGLE = 3721.4690 DIHED = 5379.2846 1-4 NB = 1811.9002 1-4 EEL = 24390.7949 VDWAALS = 52145.2441 EELEC = -485099.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4178E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 247787.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318119.2195 EKtot = 78134.3725 EPtot = -396253.5920 BOND = 1403.1595 ANGLE = 3762.6299 DIHED = 5376.7733 1-4 NB = 1785.8853 1-4 EEL = 24320.1525 VDWAALS = 52128.8213 EELEC = -485031.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 247788.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318120.6791 EKtot = 78027.2668 EPtot = -396147.9459 BOND = 1358.2608 ANGLE = 3718.7073 DIHED = 5412.4065 1-4 NB = 1766.9067 1-4 EEL = 24354.6530 VDWAALS = 52695.1259 EELEC = -485454.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 247789.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318121.9104 EKtot = 78403.1809 EPtot = -396525.0913 BOND = 1385.3900 ANGLE = 3734.6289 DIHED = 5436.7911 1-4 NB = 1784.9289 1-4 EEL = 24359.8928 VDWAALS = 51974.7641 EELEC = -485201.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 247790.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318119.5695 EKtot = 78245.6310 EPtot = -396365.2005 BOND = 1431.0025 ANGLE = 3677.0136 DIHED = 5392.2775 1-4 NB = 1780.0393 1-4 EEL = 24368.4336 VDWAALS = 52334.0420 EELEC = -485348.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 247791.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318120.0415 EKtot = 78222.3646 EPtot = -396342.4061 BOND = 1373.9732 ANGLE = 3695.9044 DIHED = 5387.5545 1-4 NB = 1810.2841 1-4 EEL = 24412.3516 VDWAALS = 53103.8309 EELEC = -486126.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 247792.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318118.6463 EKtot = 78076.2259 EPtot = -396194.8722 BOND = 1391.9723 ANGLE = 3715.9667 DIHED = 5409.1260 1-4 NB = 1810.3565 1-4 EEL = 24332.2986 VDWAALS = 53091.0109 EELEC = -485945.6032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 247793.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318119.2607 EKtot = 77986.2081 EPtot = -396105.4688 BOND = 1384.9851 ANGLE = 3723.6510 DIHED = 5406.0308 1-4 NB = 1780.1879 1-4 EEL = 24432.3504 VDWAALS = 52159.7695 EELEC = -484992.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 247794.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318120.0310 EKtot = 78256.2358 EPtot = -396376.2667 BOND = 1405.4812 ANGLE = 3740.6786 DIHED = 5367.5421 1-4 NB = 1788.0706 1-4 EEL = 24347.6454 VDWAALS = 52528.2054 EELEC = -485553.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 247795.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318121.7970 EKtot = 78133.1400 EPtot = -396254.9370 BOND = 1391.3313 ANGLE = 3654.8220 DIHED = 5379.4293 1-4 NB = 1792.1639 1-4 EEL = 24399.4330 VDWAALS = 52615.7826 EELEC = -485487.8990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 247796.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318119.9354 EKtot = 78379.9856 EPtot = -396499.9209 BOND = 1354.4247 ANGLE = 3710.8732 DIHED = 5374.1416 1-4 NB = 1776.6711 1-4 EEL = 24410.6361 VDWAALS = 53104.0912 EELEC = -486230.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 247797.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318120.4313 EKtot = 77793.0861 EPtot = -395913.5174 BOND = 1370.0263 ANGLE = 3772.5961 DIHED = 5372.8749 1-4 NB = 1813.6180 1-4 EEL = 24428.8630 VDWAALS = 52513.7532 EELEC = -485185.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 247798.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318119.8754 EKtot = 77921.2720 EPtot = -396041.1474 BOND = 1467.2640 ANGLE = 3696.7317 DIHED = 5399.0323 1-4 NB = 1777.6804 1-4 EEL = 24423.6612 VDWAALS = 52375.0764 EELEC = -485180.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 247799.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318118.0511 EKtot = 78146.8810 EPtot = -396264.9322 BOND = 1368.0371 ANGLE = 3787.4589 DIHED = 5368.7843 1-4 NB = 1792.8542 1-4 EEL = 24328.7325 VDWAALS = 52664.2040 EELEC = -485575.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 247800.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318118.6513 EKtot = 77958.6108 EPtot = -396077.2621 BOND = 1379.9187 ANGLE = 3799.6850 DIHED = 5391.1428 1-4 NB = 1779.3207 1-4 EEL = 24362.0879 VDWAALS = 52265.3065 EELEC = -485054.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9114E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 247800.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318120.7471 EKtot = 78112.1723 EPtot = -396232.9194 BOND = 1390.8967 ANGLE = 3703.4418 DIHED = 5372.5448 1-4 NB = 1785.5203 1-4 EEL = 24372.6985 VDWAALS = 52441.6569 EELEC = -485299.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7698E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 247800.000 TEMP(K) = 0.65 PRESS = 0.0 Etot = 1.0208 EKtot = 168.4156 EPtot = 168.6945 BOND = 30.8780 ANGLE = 46.6366 DIHED = 24.8108 1-4 NB = 18.3199 1-4 EEL = 47.9594 VDWAALS = 307.3770 EELEC = 376.7512 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1524 Ewald error estimate: 0.4421E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9685.44 32.03 | Nonbond 19841.27 65.62 | Bond 3.52 0.01 | Angle 28.27 0.09 | Dihedral 112.70 0.37 | Shake 151.20 0.50 | RunMD 411.80 1.36 | Other 1.23 0.00 | ------------------------------ | Total 30235.44 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 882.15 2.92 | Build List 920.13 3.04 | --------------------------------- | Total 1802.28 5.96 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11373.04 37.61 | Exclude Masked 232.86 0.77 | Other 1214.66 4.02 | --------------------------------- | Total 12820.56 42.40 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 360.65 1.19 | Grid Charges 290.22 0.96 | Scalar Sum 1310.43 4.33 | Gradient Sum 470.26 1.56 | FFT 2730.14 9.03 | --------------------------------- | Total 5161.71 17.07 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 45.51 0.15 | Image Reassign 10.64 0.04 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.22 0.19 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 31752.77 seconds | Master Total CPU time: 31753.76 seconds 8.82 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31835 seconds | Master Total wall time: 31836 seconds 8.84 hours