------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/25/2008 at 04:56:56 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod191.out | INPCRD: 123_1SVT_chainA_apo_prod190.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod191.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod191.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 =187800.000 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) = 187801.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318172.5402 EKtot = 78167.7021 EPtot = -396340.2422 BOND = 1406.8762 ANGLE = 3743.3541 DIHED = 5394.5105 1-4 NB = 1837.9033 1-4 EEL = 24415.3536 VDWAALS = 52493.0886 EELEC = -485631.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 187802.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318173.2139 EKtot = 78140.5391 EPtot = -396313.7530 BOND = 1383.1398 ANGLE = 3687.5777 DIHED = 5394.0800 1-4 NB = 1805.4906 1-4 EEL = 24351.4303 VDWAALS = 52846.6463 EELEC = -485782.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 187803.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318172.8737 EKtot = 78406.8799 EPtot = -396579.7536 BOND = 1468.3621 ANGLE = 3691.7787 DIHED = 5357.3743 1-4 NB = 1803.5572 1-4 EEL = 24313.6094 VDWAALS = 52487.3634 EELEC = -485701.7987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 187804.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318172.2675 EKtot = 78256.4229 EPtot = -396428.6904 BOND = 1404.9169 ANGLE = 3686.2169 DIHED = 5365.7442 1-4 NB = 1811.8061 1-4 EEL = 24328.8788 VDWAALS = 52551.2001 EELEC = -485577.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 187805.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318170.6642 EKtot = 78077.1718 EPtot = -396247.8360 BOND = 1456.3743 ANGLE = 3696.1896 DIHED = 5378.8836 1-4 NB = 1787.9473 1-4 EEL = 24243.3474 VDWAALS = 52087.7697 EELEC = -484898.3478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 187806.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318171.1409 EKtot = 78275.8005 EPtot = -396446.9414 BOND = 1386.2910 ANGLE = 3669.2723 DIHED = 5396.0899 1-4 NB = 1806.2473 1-4 EEL = 24355.4143 VDWAALS = 52074.6397 EELEC = -485134.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 187807.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318172.5959 EKtot = 78078.9873 EPtot = -396251.5831 BOND = 1444.8369 ANGLE = 3686.5752 DIHED = 5398.0159 1-4 NB = 1784.0444 1-4 EEL = 24352.7431 VDWAALS = 52931.0721 EELEC = -485848.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 187808.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318172.7433 EKtot = 78037.9077 EPtot = -396210.6510 BOND = 1353.8306 ANGLE = 3627.3661 DIHED = 5399.4677 1-4 NB = 1793.2830 1-4 EEL = 24332.3320 VDWAALS = 52299.9032 EELEC = -485016.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 187809.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318172.6131 EKtot = 78078.4945 EPtot = -396251.1076 BOND = 1388.5774 ANGLE = 3671.9505 DIHED = 5425.9584 1-4 NB = 1772.2949 1-4 EEL = 24397.2425 VDWAALS = 52435.1409 EELEC = -485342.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 187810.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318171.9967 EKtot = 77892.0868 EPtot = -396064.0834 BOND = 1419.1144 ANGLE = 3687.8137 DIHED = 5434.2085 1-4 NB = 1770.3401 1-4 EEL = 24355.2108 VDWAALS = 52052.2998 EELEC = -484783.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 187811.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318171.6761 EKtot = 78109.0350 EPtot = -396280.7111 BOND = 1397.6374 ANGLE = 3801.1850 DIHED = 5364.2541 1-4 NB = 1796.3045 1-4 EEL = 24332.0532 VDWAALS = 53203.7261 EELEC = -486175.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 187812.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318173.1686 EKtot = 78004.1580 EPtot = -396177.3266 BOND = 1421.5584 ANGLE = 3703.4575 DIHED = 5371.1328 1-4 NB = 1764.9724 1-4 EEL = 24332.0640 VDWAALS = 51958.3906 EELEC = -484728.9023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 187813.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318172.1216 EKtot = 78111.6827 EPtot = -396283.8042 BOND = 1387.0649 ANGLE = 3732.3449 DIHED = 5386.8637 1-4 NB = 1807.8723 1-4 EEL = 24350.8328 VDWAALS = 52344.4712 EELEC = -485293.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 187814.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318171.5447 EKtot = 77898.5822 EPtot = -396070.1269 BOND = 1421.7582 ANGLE = 3610.6932 DIHED = 5370.2819 1-4 NB = 1802.2843 1-4 EEL = 24379.9208 VDWAALS = 52772.4279 EELEC = -485427.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 187815.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318170.6301 EKtot = 77934.2246 EPtot = -396104.8547 BOND = 1429.1510 ANGLE = 3647.2050 DIHED = 5387.9541 1-4 NB = 1781.7721 1-4 EEL = 24382.5013 VDWAALS = 51733.5199 EELEC = -484466.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 187816.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318170.4367 EKtot = 78217.8483 EPtot = -396388.2850 BOND = 1453.9878 ANGLE = 3703.0284 DIHED = 5378.1069 1-4 NB = 1782.3103 1-4 EEL = 24328.6300 VDWAALS = 52104.9757 EELEC = -485139.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 187817.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318170.8828 EKtot = 78105.5961 EPtot = -396276.4790 BOND = 1394.1601 ANGLE = 3663.1470 DIHED = 5415.7021 1-4 NB = 1786.1277 1-4 EEL = 24353.2695 VDWAALS = 52642.9712 EELEC = -485531.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 187818.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318173.0334 EKtot = 78092.6888 EPtot = -396265.7222 BOND = 1361.3980 ANGLE = 3578.5968 DIHED = 5352.7595 1-4 NB = 1792.0829 1-4 EEL = 24399.6819 VDWAALS = 52565.5120 EELEC = -485315.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 187819.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318171.9612 EKtot = 78155.0270 EPtot = -396326.9882 BOND = 1409.0236 ANGLE = 3685.2192 DIHED = 5380.0235 1-4 NB = 1783.7014 1-4 EEL = 24305.1265 VDWAALS = 52660.4683 EELEC = -485550.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 187820.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318172.2160 EKtot = 77744.8182 EPtot = -395917.0342 BOND = 1354.7278 ANGLE = 3659.5211 DIHED = 5414.3297 1-4 NB = 1807.2373 1-4 EEL = 24386.8217 VDWAALS = 52560.6279 EELEC = -485100.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 187821.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318172.0144 EKtot = 78399.1579 EPtot = -396571.1723 BOND = 1376.5609 ANGLE = 3684.7453 DIHED = 5406.9470 1-4 NB = 1785.1483 1-4 EEL = 24372.2743 VDWAALS = 52395.6889 EELEC = -485592.5370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 187822.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318171.3560 EKtot = 77992.2453 EPtot = -396163.6013 BOND = 1438.8579 ANGLE = 3685.1759 DIHED = 5394.6823 1-4 NB = 1728.7774 1-4 EEL = 24369.2710 VDWAALS = 52722.4490 EELEC = -485502.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 187823.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318171.2639 EKtot = 78071.8116 EPtot = -396243.0755 BOND = 1319.4401 ANGLE = 3770.4703 DIHED = 5400.3220 1-4 NB = 1788.8642 1-4 EEL = 24368.1372 VDWAALS = 52296.6197 EELEC = -485186.9290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5773E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 187824.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318173.3374 EKtot = 78157.6361 EPtot = -396330.9735 BOND = 1374.0547 ANGLE = 3619.7945 DIHED = 5415.6479 1-4 NB = 1806.6018 1-4 EEL = 24337.2848 VDWAALS = 52597.9616 EELEC = -485482.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 187825.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318173.3788 EKtot = 78057.3846 EPtot = -396230.7633 BOND = 1322.2690 ANGLE = 3641.7027 DIHED = 5417.9877 1-4 NB = 1771.0940 1-4 EEL = 24389.4755 VDWAALS = 52282.5340 EELEC = -485055.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 187826.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318171.7020 EKtot = 77894.8519 EPtot = -396066.5538 BOND = 1365.2318 ANGLE = 3676.6445 DIHED = 5403.2780 1-4 NB = 1798.2945 1-4 EEL = 24365.8001 VDWAALS = 52764.1041 EELEC = -485439.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 187827.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318172.1139 EKtot = 78127.4799 EPtot = -396299.5937 BOND = 1428.1279 ANGLE = 3683.8226 DIHED = 5379.2612 1-4 NB = 1761.4323 1-4 EEL = 24305.4789 VDWAALS = 52700.8276 EELEC = -485558.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 187828.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318169.4923 EKtot = 78050.6408 EPtot = -396220.1331 BOND = 1396.9327 ANGLE = 3724.8629 DIHED = 5379.6744 1-4 NB = 1744.8764 1-4 EEL = 24306.0930 VDWAALS = 52464.8312 EELEC = -485237.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 187829.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318171.9724 EKtot = 78363.2218 EPtot = -396535.1942 BOND = 1385.5922 ANGLE = 3686.0039 DIHED = 5388.0009 1-4 NB = 1780.2673 1-4 EEL = 24392.0384 VDWAALS = 52608.3318 EELEC = -485775.4287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 187830.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318171.3294 EKtot = 78061.3480 EPtot = -396232.6774 BOND = 1305.2910 ANGLE = 3672.8604 DIHED = 5397.9269 1-4 NB = 1764.4061 1-4 EEL = 24338.5316 VDWAALS = 52874.1108 EELEC = -485585.8042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 187831.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318170.6843 EKtot = 77932.2868 EPtot = -396102.9711 BOND = 1444.2188 ANGLE = 3619.4092 DIHED = 5399.2747 1-4 NB = 1772.8951 1-4 EEL = 24279.0918 VDWAALS = 52533.7774 EELEC = -485151.6382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 187832.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318172.1992 EKtot = 77967.8046 EPtot = -396140.0038 BOND = 1418.5322 ANGLE = 3692.1413 DIHED = 5348.6883 1-4 NB = 1794.8158 1-4 EEL = 24302.2258 VDWAALS = 52557.3517 EELEC = -485253.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 187833.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318172.0446 EKtot = 78269.7040 EPtot = -396441.7486 BOND = 1372.3318 ANGLE = 3612.4340 DIHED = 5355.2824 1-4 NB = 1825.1867 1-4 EEL = 24340.8311 VDWAALS = 52031.5476 EELEC = -484979.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 187834.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318170.0482 EKtot = 78059.2025 EPtot = -396229.2507 BOND = 1339.5426 ANGLE = 3750.2788 DIHED = 5388.6600 1-4 NB = 1776.2019 1-4 EEL = 24337.5935 VDWAALS = 52453.0766 EELEC = -485274.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 187835.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318173.5771 EKtot = 78316.4323 EPtot = -396490.0094 BOND = 1372.7446 ANGLE = 3641.0514 DIHED = 5412.9131 1-4 NB = 1816.4565 1-4 EEL = 24369.2094 VDWAALS = 52309.6283 EELEC = -485412.0127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 187836.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318170.4594 EKtot = 78206.6452 EPtot = -396377.1045 BOND = 1332.5893 ANGLE = 3630.9978 DIHED = 5387.5963 1-4 NB = 1790.9529 1-4 EEL = 24375.5815 VDWAALS = 52526.3959 EELEC = -485421.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 187837.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318172.4003 EKtot = 78163.1139 EPtot = -396335.5142 BOND = 1365.6705 ANGLE = 3575.6653 DIHED = 5438.5866 1-4 NB = 1790.5896 1-4 EEL = 24345.9240 VDWAALS = 53302.5569 EELEC = -486154.5071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 187838.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -318171.2070 EKtot = 77656.9067 EPtot = -395828.1136 BOND = 1369.1448 ANGLE = 3641.0778 DIHED = 5374.8427 1-4 NB = 1811.3724 1-4 EEL = 24334.4179 VDWAALS = 52196.4498 EELEC = -484555.4191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6074E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 187839.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318171.9982 EKtot = 77820.4132 EPtot = -395992.4113 BOND = 1369.1355 ANGLE = 3671.0333 DIHED = 5416.1303 1-4 NB = 1780.4619 1-4 EEL = 24353.4356 VDWAALS = 52166.6014 EELEC = -484749.2094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 187840.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318173.5346 EKtot = 78178.6791 EPtot = -396352.2137 BOND = 1378.5036 ANGLE = 3645.5463 DIHED = 5398.0811 1-4 NB = 1824.2867 1-4 EEL = 24391.5665 VDWAALS = 52418.6634 EELEC = -485408.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 187841.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318171.6917 EKtot = 78232.4661 EPtot = -396404.1578 BOND = 1372.2662 ANGLE = 3690.9111 DIHED = 5362.7342 1-4 NB = 1789.0369 1-4 EEL = 24407.0305 VDWAALS = 51953.3793 EELEC = -484979.5160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 187842.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318172.0599 EKtot = 78049.0917 EPtot = -396221.1517 BOND = 1348.2417 ANGLE = 3710.5325 DIHED = 5395.1957 1-4 NB = 1796.0942 1-4 EEL = 24347.7506 VDWAALS = 52482.4273 EELEC = -485301.3936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 187843.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318171.5961 EKtot = 77767.6766 EPtot = -395939.2727 BOND = 1346.4655 ANGLE = 3722.9931 DIHED = 5417.9238 1-4 NB = 1784.4550 1-4 EEL = 24434.9468 VDWAALS = 52665.2766 EELEC = -485311.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 187844.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318171.8438 EKtot = 77925.4890 EPtot = -396097.3328 BOND = 1375.9088 ANGLE = 3671.3851 DIHED = 5380.6011 1-4 NB = 1805.5431 1-4 EEL = 24371.3443 VDWAALS = 52945.1198 EELEC = -485647.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9214E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 187845.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318173.0247 EKtot = 78255.6757 EPtot = -396428.7004 BOND = 1344.1593 ANGLE = 3672.0019 DIHED = 5348.3542 1-4 NB = 1804.0596 1-4 EEL = 24395.7079 VDWAALS = 52861.3531 EELEC = -485854.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 187846.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.6177 EKtot = 78171.4556 EPtot = -396344.0733 BOND = 1407.9299 ANGLE = 3635.3650 DIHED = 5356.8319 1-4 NB = 1812.1305 1-4 EEL = 24417.6879 VDWAALS = 52715.1585 EELEC = -485689.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 187847.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318173.5549 EKtot = 78038.0495 EPtot = -396211.6044 BOND = 1437.3241 ANGLE = 3695.5628 DIHED = 5375.7802 1-4 NB = 1773.9319 1-4 EEL = 24276.3010 VDWAALS = 52842.2678 EELEC = -485612.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 187848.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318172.4128 EKtot = 77958.5210 EPtot = -396130.9338 BOND = 1328.3002 ANGLE = 3759.1133 DIHED = 5372.4186 1-4 NB = 1783.6201 1-4 EEL = 24366.5241 VDWAALS = 52484.3555 EELEC = -485225.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 187849.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318172.3822 EKtot = 77998.0084 EPtot = -396170.3907 BOND = 1447.0581 ANGLE = 3693.2864 DIHED = 5361.2520 1-4 NB = 1790.6534 1-4 EEL = 24337.5242 VDWAALS = 52518.3958 EELEC = -485318.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 187850.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318173.2432 EKtot = 78358.0831 EPtot = -396531.3263 BOND = 1417.1737 ANGLE = 3668.2545 DIHED = 5375.9013 1-4 NB = 1827.3425 1-4 EEL = 24322.9486 VDWAALS = 52750.7199 EELEC = -485893.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 187851.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318173.6080 EKtot = 78298.7574 EPtot = -396472.3654 BOND = 1333.0883 ANGLE = 3678.8293 DIHED = 5407.4345 1-4 NB = 1790.6550 1-4 EEL = 24332.4798 VDWAALS = 52627.7577 EELEC = -485642.6101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 187852.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318172.3896 EKtot = 78100.7594 EPtot = -396273.1490 BOND = 1345.1803 ANGLE = 3701.8666 DIHED = 5391.5498 1-4 NB = 1823.7309 1-4 EEL = 24397.8730 VDWAALS = 51901.2150 EELEC = -484834.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 187853.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318170.9540 EKtot = 78109.3664 EPtot = -396280.3205 BOND = 1427.5066 ANGLE = 3703.2445 DIHED = 5339.8884 1-4 NB = 1775.7909 1-4 EEL = 24291.3715 VDWAALS = 52334.1924 EELEC = -485152.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 187854.000 TEMP(K) = 299.74 PRESS = 0.0 Etot = -318170.5681 EKtot = 77631.6296 EPtot = -395802.1977 BOND = 1402.4271 ANGLE = 3745.9163 DIHED = 5399.8543 1-4 NB = 1814.8531 1-4 EEL = 24419.9231 VDWAALS = 52132.9971 EELEC = -484718.1686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 187855.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318171.6350 EKtot = 78230.8101 EPtot = -396402.4451 BOND = 1376.2753 ANGLE = 3730.9811 DIHED = 5357.0679 1-4 NB = 1812.9000 1-4 EEL = 24398.9918 VDWAALS = 52437.8496 EELEC = -485516.5108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 187856.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318172.0836 EKtot = 78093.5174 EPtot = -396265.6010 BOND = 1380.7538 ANGLE = 3676.4768 DIHED = 5429.9808 1-4 NB = 1821.9903 1-4 EEL = 24395.3221 VDWAALS = 52382.0759 EELEC = -485352.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 187857.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318170.4281 EKtot = 78052.9142 EPtot = -396223.3422 BOND = 1396.9520 ANGLE = 3660.6427 DIHED = 5350.5134 1-4 NB = 1754.2326 1-4 EEL = 24419.0125 VDWAALS = 52140.4885 EELEC = -484945.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 187858.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318171.6459 EKtot = 78355.0167 EPtot = -396526.6626 BOND = 1359.4654 ANGLE = 3669.2081 DIHED = 5400.8614 1-4 NB = 1821.2210 1-4 EEL = 24365.1590 VDWAALS = 52769.0488 EELEC = -485911.6262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 187859.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318172.5781 EKtot = 77946.1993 EPtot = -396118.7774 BOND = 1410.2814 ANGLE = 3711.8232 DIHED = 5404.5723 1-4 NB = 1804.8720 1-4 EEL = 24382.9660 VDWAALS = 52335.0041 EELEC = -485168.2962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 187860.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -318174.3826 EKtot = 78646.5543 EPtot = -396820.9369 BOND = 1339.1136 ANGLE = 3686.5899 DIHED = 5403.8316 1-4 NB = 1785.9458 1-4 EEL = 24424.7089 VDWAALS = 52246.5811 EELEC = -485707.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 187861.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318172.0775 EKtot = 78070.2978 EPtot = -396242.3753 BOND = 1352.3229 ANGLE = 3759.8425 DIHED = 5381.4060 1-4 NB = 1807.5378 1-4 EEL = 24347.1041 VDWAALS = 52732.9733 EELEC = -485623.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 187862.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318170.9046 EKtot = 77835.6671 EPtot = -396006.5717 BOND = 1359.5144 ANGLE = 3768.4773 DIHED = 5413.7758 1-4 NB = 1795.2908 1-4 EEL = 24398.0267 VDWAALS = 52390.5667 EELEC = -485132.2233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 187863.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318172.6696 EKtot = 78233.4517 EPtot = -396406.1213 BOND = 1390.7833 ANGLE = 3711.2944 DIHED = 5407.8750 1-4 NB = 1781.4894 1-4 EEL = 24368.8885 VDWAALS = 52635.3427 EELEC = -485701.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 187864.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318171.1260 EKtot = 78417.2026 EPtot = -396588.3286 BOND = 1364.0154 ANGLE = 3727.7334 DIHED = 5371.9893 1-4 NB = 1801.8397 1-4 EEL = 24383.9202 VDWAALS = 52612.6102 EELEC = -485850.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 187865.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318170.1585 EKtot = 77943.2769 EPtot = -396113.4354 BOND = 1412.9575 ANGLE = 3729.5464 DIHED = 5383.6187 1-4 NB = 1785.2561 1-4 EEL = 24315.4249 VDWAALS = 52548.1349 EELEC = -485288.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 187866.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318170.9242 EKtot = 78102.7001 EPtot = -396273.6243 BOND = 1375.2492 ANGLE = 3749.8588 DIHED = 5334.1054 1-4 NB = 1781.7726 1-4 EEL = 24404.3985 VDWAALS = 52781.0761 EELEC = -485700.0849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 187867.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318171.6887 EKtot = 77966.2314 EPtot = -396137.9201 BOND = 1440.6696 ANGLE = 3645.3274 DIHED = 5347.2173 1-4 NB = 1790.7439 1-4 EEL = 24411.8267 VDWAALS = 52248.1514 EELEC = -485021.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 187868.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318171.4913 EKtot = 78334.4688 EPtot = -396505.9601 BOND = 1334.7897 ANGLE = 3682.1803 DIHED = 5410.0064 1-4 NB = 1816.1628 1-4 EEL = 24411.4754 VDWAALS = 52412.9220 EELEC = -485573.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 187869.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318171.2228 EKtot = 78129.8221 EPtot = -396301.0449 BOND = 1390.6685 ANGLE = 3695.3752 DIHED = 5367.7654 1-4 NB = 1797.9867 1-4 EEL = 24308.9272 VDWAALS = 52956.1091 EELEC = -485817.8771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 187870.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318172.0608 EKtot = 78197.0815 EPtot = -396369.1423 BOND = 1401.7415 ANGLE = 3611.3167 DIHED = 5397.8599 1-4 NB = 1809.5482 1-4 EEL = 24339.5922 VDWAALS = 52523.8402 EELEC = -485453.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 187871.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318170.5986 EKtot = 78259.1143 EPtot = -396429.7129 BOND = 1384.5872 ANGLE = 3702.0080 DIHED = 5398.4447 1-4 NB = 1785.5704 1-4 EEL = 24301.6431 VDWAALS = 52184.8283 EELEC = -485186.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6139E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 187872.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318170.9055 EKtot = 78244.6153 EPtot = -396415.5208 BOND = 1330.6587 ANGLE = 3781.7143 DIHED = 5404.5438 1-4 NB = 1792.9452 1-4 EEL = 24372.3959 VDWAALS = 52658.4356 EELEC = -485756.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 187873.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318173.3805 EKtot = 78146.5655 EPtot = -396319.9459 BOND = 1323.2362 ANGLE = 3736.3131 DIHED = 5385.1839 1-4 NB = 1783.2105 1-4 EEL = 24348.5173 VDWAALS = 52340.9119 EELEC = -485237.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 187874.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318171.8672 EKtot = 78152.3337 EPtot = -396324.2009 BOND = 1425.6665 ANGLE = 3696.1002 DIHED = 5370.5407 1-4 NB = 1784.2079 1-4 EEL = 24340.7177 VDWAALS = 52012.8782 EELEC = -484954.3121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 187875.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318171.9316 EKtot = 78247.0348 EPtot = -396418.9664 BOND = 1369.5770 ANGLE = 3737.1430 DIHED = 5382.9471 1-4 NB = 1767.1839 1-4 EEL = 24372.5568 VDWAALS = 52622.1682 EELEC = -485670.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 187876.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318171.9975 EKtot = 78197.3929 EPtot = -396369.3904 BOND = 1404.8480 ANGLE = 3650.5864 DIHED = 5397.0544 1-4 NB = 1749.7792 1-4 EEL = 24316.0289 VDWAALS = 52091.0599 EELEC = -484978.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 187877.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318171.8224 EKtot = 78221.0002 EPtot = -396392.8225 BOND = 1379.8451 ANGLE = 3631.9804 DIHED = 5387.8811 1-4 NB = 1806.1484 1-4 EEL = 24351.9834 VDWAALS = 52475.1947 EELEC = -485425.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 187878.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318171.0275 EKtot = 78055.8705 EPtot = -396226.8980 BOND = 1370.0830 ANGLE = 3656.6725 DIHED = 5366.7441 1-4 NB = 1759.8923 1-4 EEL = 24268.0088 VDWAALS = 52209.1803 EELEC = -484857.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 187879.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318172.0996 EKtot = 78302.3731 EPtot = -396474.4727 BOND = 1387.4554 ANGLE = 3683.1707 DIHED = 5421.1693 1-4 NB = 1817.1404 1-4 EEL = 24348.7692 VDWAALS = 52253.9913 EELEC = -485386.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 187880.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318171.7511 EKtot = 78024.0542 EPtot = -396195.8053 BOND = 1415.3662 ANGLE = 3697.4172 DIHED = 5407.9960 1-4 NB = 1799.4775 1-4 EEL = 24339.9930 VDWAALS = 51829.8288 EELEC = -484685.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 187881.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318170.5786 EKtot = 78104.2608 EPtot = -396274.8393 BOND = 1348.7872 ANGLE = 3753.8652 DIHED = 5417.7064 1-4 NB = 1756.4919 1-4 EEL = 24329.6231 VDWAALS = 52157.0990 EELEC = -485038.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 187882.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318171.2348 EKtot = 77826.2402 EPtot = -395997.4750 BOND = 1412.3976 ANGLE = 3617.7879 DIHED = 5376.2051 1-4 NB = 1769.4202 1-4 EEL = 24339.8628 VDWAALS = 52320.8443 EELEC = -484833.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 187883.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318172.0089 EKtot = 78033.6205 EPtot = -396205.6294 BOND = 1365.3746 ANGLE = 3696.3200 DIHED = 5387.0316 1-4 NB = 1763.4074 1-4 EEL = 24265.1155 VDWAALS = 52637.6667 EELEC = -485320.5453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 187884.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318170.9679 EKtot = 77983.0941 EPtot = -396154.0620 BOND = 1390.7878 ANGLE = 3691.8345 DIHED = 5411.8120 1-4 NB = 1785.7686 1-4 EEL = 24418.0950 VDWAALS = 52538.1138 EELEC = -485390.4736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 187885.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318172.0213 EKtot = 77885.7145 EPtot = -396057.7358 BOND = 1344.4115 ANGLE = 3711.2286 DIHED = 5399.5560 1-4 NB = 1791.2806 1-4 EEL = 24369.6838 VDWAALS = 52965.7316 EELEC = -485639.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 187886.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318170.6836 EKtot = 78073.4578 EPtot = -396244.1414 BOND = 1367.3307 ANGLE = 3608.2323 DIHED = 5406.2851 1-4 NB = 1797.4774 1-4 EEL = 24370.0214 VDWAALS = 52697.8060 EELEC = -485491.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 187887.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318171.5857 EKtot = 78074.8688 EPtot = -396246.4545 BOND = 1361.0196 ANGLE = 3618.7299 DIHED = 5410.7062 1-4 NB = 1763.7432 1-4 EEL = 24360.2940 VDWAALS = 52670.4693 EELEC = -485431.4166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 187888.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318170.9823 EKtot = 78140.7006 EPtot = -396311.6829 BOND = 1400.5098 ANGLE = 3668.7368 DIHED = 5410.8750 1-4 NB = 1795.5551 1-4 EEL = 24388.5096 VDWAALS = 52564.2733 EELEC = -485540.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 187889.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318172.9937 EKtot = 78096.4405 EPtot = -396269.4342 BOND = 1445.3007 ANGLE = 3545.5213 DIHED = 5386.6233 1-4 NB = 1803.4816 1-4 EEL = 24337.5375 VDWAALS = 52448.9939 EELEC = -485236.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 187890.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318171.9034 EKtot = 78502.6281 EPtot = -396674.5315 BOND = 1413.7686 ANGLE = 3636.8025 DIHED = 5415.0328 1-4 NB = 1763.1538 1-4 EEL = 24380.4140 VDWAALS = 52654.0710 EELEC = -485937.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 187891.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318171.4781 EKtot = 78105.9374 EPtot = -396277.4155 BOND = 1393.5730 ANGLE = 3608.0585 DIHED = 5373.7480 1-4 NB = 1770.0399 1-4 EEL = 24392.3308 VDWAALS = 52599.1496 EELEC = -485414.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 187892.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318170.5214 EKtot = 78153.4317 EPtot = -396323.9530 BOND = 1388.4967 ANGLE = 3648.1023 DIHED = 5392.1385 1-4 NB = 1760.0998 1-4 EEL = 24372.1433 VDWAALS = 52492.0608 EELEC = -485376.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 187893.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318171.2971 EKtot = 77839.9153 EPtot = -396011.2123 BOND = 1313.7309 ANGLE = 3702.8784 DIHED = 5395.2496 1-4 NB = 1797.9470 1-4 EEL = 24358.7605 VDWAALS = 52162.8632 EELEC = -484742.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 187894.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318172.5840 EKtot = 78468.2347 EPtot = -396640.8187 BOND = 1357.6408 ANGLE = 3627.9178 DIHED = 5385.3828 1-4 NB = 1765.7073 1-4 EEL = 24370.1310 VDWAALS = 52418.8350 EELEC = -485566.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 187895.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318171.3025 EKtot = 77894.8921 EPtot = -396066.1946 BOND = 1404.1683 ANGLE = 3592.8079 DIHED = 5418.4439 1-4 NB = 1768.5184 1-4 EEL = 24342.9338 VDWAALS = 52336.0796 EELEC = -484929.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 187896.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318171.7194 EKtot = 77855.0434 EPtot = -396026.7629 BOND = 1404.3087 ANGLE = 3659.8971 DIHED = 5366.1917 1-4 NB = 1772.2580 1-4 EEL = 24317.9791 VDWAALS = 52297.5382 EELEC = -484844.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 187897.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318172.3281 EKtot = 78099.3254 EPtot = -396271.6536 BOND = 1378.6725 ANGLE = 3661.3550 DIHED = 5382.4423 1-4 NB = 1788.1914 1-4 EEL = 24329.0038 VDWAALS = 52764.8011 EELEC = -485576.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 187898.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.4030 EKtot = 78013.8730 EPtot = -396186.2761 BOND = 1363.0466 ANGLE = 3742.6478 DIHED = 5363.9195 1-4 NB = 1776.4356 1-4 EEL = 24324.2308 VDWAALS = 51836.8982 EELEC = -484593.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 187899.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318170.9202 EKtot = 77912.1189 EPtot = -396083.0391 BOND = 1354.1253 ANGLE = 3693.2389 DIHED = 5379.2279 1-4 NB = 1792.6972 1-4 EEL = 24410.6604 VDWAALS = 52512.1834 EELEC = -485225.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 187900.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318171.2365 EKtot = 77870.2926 EPtot = -396041.5291 BOND = 1406.8238 ANGLE = 3608.0295 DIHED = 5373.5094 1-4 NB = 1757.1582 1-4 EEL = 24252.3029 VDWAALS = 52605.9057 EELEC = -485045.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 187901.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318171.2846 EKtot = 78180.5114 EPtot = -396351.7960 BOND = 1389.7686 ANGLE = 3636.8478 DIHED = 5364.0888 1-4 NB = 1794.0983 1-4 EEL = 24354.7132 VDWAALS = 53023.8339 EELEC = -485915.1466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 187902.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318170.5443 EKtot = 77905.5232 EPtot = -396076.0675 BOND = 1431.1134 ANGLE = 3643.6162 DIHED = 5354.8721 1-4 NB = 1798.7314 1-4 EEL = 24395.8245 VDWAALS = 52687.1577 EELEC = -485387.3829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 187903.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318171.4108 EKtot = 78101.0700 EPtot = -396272.4807 BOND = 1396.4455 ANGLE = 3702.0315 DIHED = 5348.5857 1-4 NB = 1782.1683 1-4 EEL = 24367.1099 VDWAALS = 52244.6549 EELEC = -485113.4764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 187904.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318170.3989 EKtot = 78063.6513 EPtot = -396234.0502 BOND = 1394.6834 ANGLE = 3641.2819 DIHED = 5369.9285 1-4 NB = 1795.2143 1-4 EEL = 24367.6363 VDWAALS = 52476.9282 EELEC = -485279.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9119E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 187905.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318171.4792 EKtot = 78061.9112 EPtot = -396233.3904 BOND = 1401.7847 ANGLE = 3774.6266 DIHED = 5385.2573 1-4 NB = 1754.3280 1-4 EEL = 24327.6786 VDWAALS = 52695.1973 EELEC = -485572.2629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 187906.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318172.6929 EKtot = 78194.2311 EPtot = -396366.9240 BOND = 1354.5257 ANGLE = 3656.7789 DIHED = 5354.2108 1-4 NB = 1785.3053 1-4 EEL = 24372.0995 VDWAALS = 52390.7517 EELEC = -485280.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 187907.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.3043 EKtot = 78012.8763 EPtot = -396185.1806 BOND = 1432.9496 ANGLE = 3681.3303 DIHED = 5374.9018 1-4 NB = 1784.1226 1-4 EEL = 24325.4576 VDWAALS = 51769.9780 EELEC = -484553.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 187908.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318172.4280 EKtot = 77774.9226 EPtot = -395947.3506 BOND = 1385.8088 ANGLE = 3712.3209 DIHED = 5375.0693 1-4 NB = 1810.5161 1-4 EEL = 24337.3129 VDWAALS = 52090.8777 EELEC = -484659.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 187909.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318171.0774 EKtot = 78265.4366 EPtot = -396436.5140 BOND = 1405.9720 ANGLE = 3685.5510 DIHED = 5404.6419 1-4 NB = 1773.5100 1-4 EEL = 24312.8844 VDWAALS = 52395.5225 EELEC = -485414.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 187910.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318171.8139 EKtot = 77926.9087 EPtot = -396098.7226 BOND = 1411.0708 ANGLE = 3683.1937 DIHED = 5419.4735 1-4 NB = 1751.8604 1-4 EEL = 24318.1501 VDWAALS = 52387.6365 EELEC = -485070.1076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 187911.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318170.8282 EKtot = 77998.8867 EPtot = -396169.7149 BOND = 1397.6456 ANGLE = 3679.7360 DIHED = 5387.4486 1-4 NB = 1797.3708 1-4 EEL = 24361.5323 VDWAALS = 52559.2619 EELEC = -485352.7100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 187912.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318171.8270 EKtot = 78208.9368 EPtot = -396380.7638 BOND = 1363.0453 ANGLE = 3670.5556 DIHED = 5424.7900 1-4 NB = 1767.8526 1-4 EEL = 24360.3906 VDWAALS = 52730.2888 EELEC = -485697.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 187913.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318171.6823 EKtot = 78043.7764 EPtot = -396215.4588 BOND = 1394.9746 ANGLE = 3665.7539 DIHED = 5406.2246 1-4 NB = 1767.6751 1-4 EEL = 24375.2486 VDWAALS = 52708.7363 EELEC = -485534.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 187914.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318171.6238 EKtot = 77825.3550 EPtot = -395996.9788 BOND = 1392.1107 ANGLE = 3716.4893 DIHED = 5376.1008 1-4 NB = 1762.7992 1-4 EEL = 24330.0075 VDWAALS = 52489.1484 EELEC = -485063.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 187915.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318172.1814 EKtot = 77954.7791 EPtot = -396126.9605 BOND = 1407.3972 ANGLE = 3688.9754 DIHED = 5395.2623 1-4 NB = 1783.1430 1-4 EEL = 24366.9358 VDWAALS = 52654.0163 EELEC = -485422.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 187916.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318173.4497 EKtot = 78320.4316 EPtot = -396493.8813 BOND = 1386.6580 ANGLE = 3641.2102 DIHED = 5383.2433 1-4 NB = 1792.4914 1-4 EEL = 24322.2355 VDWAALS = 52756.6258 EELEC = -485776.3456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 187917.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.5083 EKtot = 78120.1462 EPtot = -396293.6545 BOND = 1393.8915 ANGLE = 3754.2360 DIHED = 5381.7439 1-4 NB = 1779.0656 1-4 EEL = 24355.7233 VDWAALS = 52215.2803 EELEC = -485173.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 187918.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318170.6526 EKtot = 78078.9314 EPtot = -396249.5841 BOND = 1366.6463 ANGLE = 3731.0020 DIHED = 5417.7716 1-4 NB = 1794.1967 1-4 EEL = 24346.3139 VDWAALS = 52959.9729 EELEC = -485865.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 187919.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318172.8560 EKtot = 77905.2715 EPtot = -396078.1275 BOND = 1358.5310 ANGLE = 3730.1884 DIHED = 5401.3127 1-4 NB = 1810.9153 1-4 EEL = 24385.9641 VDWAALS = 51927.9013 EELEC = -484692.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 187920.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318171.5650 EKtot = 77822.3780 EPtot = -395993.9430 BOND = 1377.9770 ANGLE = 3658.1536 DIHED = 5372.8774 1-4 NB = 1793.2766 1-4 EEL = 24372.8901 VDWAALS = 52297.8996 EELEC = -484867.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 187921.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318172.1268 EKtot = 78062.6585 EPtot = -396234.7853 BOND = 1360.2235 ANGLE = 3660.1227 DIHED = 5372.3822 1-4 NB = 1791.0359 1-4 EEL = 24323.0334 VDWAALS = 51883.0023 EELEC = -484624.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 187922.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318172.1684 EKtot = 78168.0227 EPtot = -396340.1911 BOND = 1416.0941 ANGLE = 3632.6261 DIHED = 5366.2435 1-4 NB = 1808.5914 1-4 EEL = 24338.5874 VDWAALS = 52537.8155 EELEC = -485440.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9702E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 187923.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318171.6472 EKtot = 78127.6052 EPtot = -396299.2525 BOND = 1418.5771 ANGLE = 3627.4066 DIHED = 5349.6759 1-4 NB = 1748.6684 1-4 EEL = 24409.1230 VDWAALS = 52193.9281 EELEC = -485046.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 187924.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318170.9682 EKtot = 77934.4586 EPtot = -396105.4268 BOND = 1461.4585 ANGLE = 3700.9421 DIHED = 5327.6061 1-4 NB = 1762.2345 1-4 EEL = 24394.7382 VDWAALS = 52059.3554 EELEC = -484811.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 187925.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318172.4256 EKtot = 78339.1626 EPtot = -396511.5882 BOND = 1354.6395 ANGLE = 3695.2305 DIHED = 5397.2829 1-4 NB = 1779.3184 1-4 EEL = 24327.7857 VDWAALS = 52184.8833 EELEC = -485250.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 187926.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318170.4031 EKtot = 77881.9727 EPtot = -396052.3758 BOND = 1387.4272 ANGLE = 3633.6390 DIHED = 5385.2559 1-4 NB = 1782.7400 1-4 EEL = 24361.3575 VDWAALS = 52191.1378 EELEC = -484793.9332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 187927.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318171.4093 EKtot = 78056.0817 EPtot = -396227.4910 BOND = 1394.4222 ANGLE = 3661.7763 DIHED = 5370.8036 1-4 NB = 1785.1296 1-4 EEL = 24379.6362 VDWAALS = 52501.3161 EELEC = -485320.5749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 187928.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318172.3659 EKtot = 78176.7328 EPtot = -396349.0986 BOND = 1338.3863 ANGLE = 3676.3441 DIHED = 5423.3954 1-4 NB = 1798.7205 1-4 EEL = 24326.5115 VDWAALS = 52016.4973 EELEC = -484928.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 187929.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318170.8777 EKtot = 77850.0280 EPtot = -396020.9057 BOND = 1443.8279 ANGLE = 3642.8800 DIHED = 5374.8849 1-4 NB = 1758.1161 1-4 EEL = 24300.1035 VDWAALS = 52223.4287 EELEC = -484764.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 187930.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318170.7004 EKtot = 78016.4979 EPtot = -396187.1982 BOND = 1364.0528 ANGLE = 3644.6085 DIHED = 5375.0894 1-4 NB = 1830.6993 1-4 EEL = 24445.4812 VDWAALS = 52232.3882 EELEC = -485079.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 187931.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318172.4966 EKtot = 77948.7942 EPtot = -396121.2908 BOND = 1392.1929 ANGLE = 3574.6038 DIHED = 5386.4194 1-4 NB = 1803.4487 1-4 EEL = 24417.4650 VDWAALS = 52355.6192 EELEC = -485051.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 187932.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318171.2843 EKtot = 77817.8823 EPtot = -395989.1666 BOND = 1388.1398 ANGLE = 3686.5211 DIHED = 5413.5645 1-4 NB = 1799.2397 1-4 EEL = 24356.9569 VDWAALS = 52082.7301 EELEC = -484716.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 187933.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318172.9275 EKtot = 78201.7478 EPtot = -396374.6753 BOND = 1368.1568 ANGLE = 3657.1274 DIHED = 5350.9536 1-4 NB = 1780.5572 1-4 EEL = 24388.7401 VDWAALS = 52558.1826 EELEC = -485478.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 187934.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318173.7502 EKtot = 77975.7319 EPtot = -396149.4821 BOND = 1380.8533 ANGLE = 3627.4716 DIHED = 5345.8267 1-4 NB = 1801.5392 1-4 EEL = 24384.4917 VDWAALS = 52471.9051 EELEC = -485161.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 187935.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318171.8689 EKtot = 78106.7706 EPtot = -396278.6395 BOND = 1392.5270 ANGLE = 3631.6011 DIHED = 5369.6203 1-4 NB = 1797.0380 1-4 EEL = 24398.6348 VDWAALS = 51936.4102 EELEC = -484804.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9287E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 187936.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318171.3719 EKtot = 77956.9872 EPtot = -396128.3591 BOND = 1358.9840 ANGLE = 3673.4975 DIHED = 5346.6298 1-4 NB = 1780.9305 1-4 EEL = 24347.6853 VDWAALS = 51890.0424 EELEC = -484526.1286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 187937.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318171.8139 EKtot = 78118.9718 EPtot = -396290.7857 BOND = 1395.5053 ANGLE = 3677.9867 DIHED = 5374.6472 1-4 NB = 1780.2026 1-4 EEL = 24415.4134 VDWAALS = 52195.8627 EELEC = -485130.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 187938.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318171.6279 EKtot = 77804.1902 EPtot = -395975.8180 BOND = 1389.0598 ANGLE = 3626.7597 DIHED = 5338.3023 1-4 NB = 1780.8422 1-4 EEL = 24345.8626 VDWAALS = 52582.7717 EELEC = -485039.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 187939.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318171.1715 EKtot = 78148.8048 EPtot = -396319.9764 BOND = 1370.7792 ANGLE = 3668.4483 DIHED = 5376.8381 1-4 NB = 1813.3265 1-4 EEL = 24376.8030 VDWAALS = 52112.1329 EELEC = -485038.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 187940.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318171.0178 EKtot = 78061.8470 EPtot = -396232.8648 BOND = 1432.7633 ANGLE = 3580.7500 DIHED = 5381.2057 1-4 NB = 1789.4059 1-4 EEL = 24339.3098 VDWAALS = 52360.4571 EELEC = -485116.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 187941.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318172.6269 EKtot = 78131.7566 EPtot = -396304.3835 BOND = 1345.6139 ANGLE = 3673.0432 DIHED = 5410.5574 1-4 NB = 1814.5624 1-4 EEL = 24334.1870 VDWAALS = 52768.1055 EELEC = -485650.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 187942.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318170.2278 EKtot = 78071.1351 EPtot = -396241.3629 BOND = 1414.0332 ANGLE = 3744.4816 DIHED = 5387.4222 1-4 NB = 1794.9460 1-4 EEL = 24423.7028 VDWAALS = 52492.2246 EELEC = -485498.1734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 187943.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318174.2214 EKtot = 78022.1086 EPtot = -396196.3301 BOND = 1381.9792 ANGLE = 3639.1365 DIHED = 5381.8008 1-4 NB = 1787.5806 1-4 EEL = 24316.5729 VDWAALS = 52653.8729 EELEC = -485357.2729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 187944.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -318172.3376 EKtot = 77644.5160 EPtot = -395816.8536 BOND = 1384.9250 ANGLE = 3640.8602 DIHED = 5418.8564 1-4 NB = 1782.8611 1-4 EEL = 24421.8252 VDWAALS = 52157.2102 EELEC = -484623.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 187945.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318169.6579 EKtot = 78042.5082 EPtot = -396212.1661 BOND = 1380.9240 ANGLE = 3672.4129 DIHED = 5355.7165 1-4 NB = 1814.2549 1-4 EEL = 24401.9807 VDWAALS = 52592.3281 EELEC = -485429.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 187946.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318171.1017 EKtot = 77963.9454 EPtot = -396135.0471 BOND = 1348.3202 ANGLE = 3737.7682 DIHED = 5352.3510 1-4 NB = 1784.3053 1-4 EEL = 24374.0072 VDWAALS = 52024.0045 EELEC = -484755.8036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 187947.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318171.7381 EKtot = 78046.2977 EPtot = -396218.0358 BOND = 1325.4331 ANGLE = 3680.0204 DIHED = 5386.2644 1-4 NB = 1815.2955 1-4 EEL = 24483.6205 VDWAALS = 52476.3472 EELEC = -485385.0168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 187948.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318172.1825 EKtot = 78112.2058 EPtot = -396284.3883 BOND = 1399.8715 ANGLE = 3682.7412 DIHED = 5398.1114 1-4 NB = 1795.6896 1-4 EEL = 24352.1384 VDWAALS = 52776.3856 EELEC = -485689.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 187949.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318170.8885 EKtot = 78130.2204 EPtot = -396301.1089 BOND = 1421.5086 ANGLE = 3682.5677 DIHED = 5345.8432 1-4 NB = 1791.1683 1-4 EEL = 24336.8480 VDWAALS = 52680.5841 EELEC = -485559.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 187950.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318170.9162 EKtot = 77802.7305 EPtot = -395973.6466 BOND = 1336.1489 ANGLE = 3645.2443 DIHED = 5397.7218 1-4 NB = 1791.3377 1-4 EEL = 24385.4023 VDWAALS = 52848.9927 EELEC = -485378.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 187951.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318171.9412 EKtot = 77888.5513 EPtot = -396060.4924 BOND = 1361.4539 ANGLE = 3788.1338 DIHED = 5375.2489 1-4 NB = 1795.2230 1-4 EEL = 24330.1180 VDWAALS = 52597.0649 EELEC = -485307.7350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 187952.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318171.8894 EKtot = 78105.4096 EPtot = -396277.2990 BOND = 1377.7028 ANGLE = 3731.4179 DIHED = 5380.8444 1-4 NB = 1791.4315 1-4 EEL = 24314.2541 VDWAALS = 52585.5410 EELEC = -485458.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 187953.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318171.3362 EKtot = 78194.0673 EPtot = -396365.4035 BOND = 1378.6122 ANGLE = 3697.9013 DIHED = 5374.9206 1-4 NB = 1779.1467 1-4 EEL = 24335.7320 VDWAALS = 52770.5645 EELEC = -485702.2809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 187954.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318172.1418 EKtot = 77838.8673 EPtot = -396011.0092 BOND = 1386.8411 ANGLE = 3721.3191 DIHED = 5400.2016 1-4 NB = 1794.7829 1-4 EEL = 24391.6465 VDWAALS = 52329.2009 EELEC = -485035.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 187955.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318172.5372 EKtot = 78048.6419 EPtot = -396221.1790 BOND = 1399.4392 ANGLE = 3681.0767 DIHED = 5406.9331 1-4 NB = 1794.0589 1-4 EEL = 24379.0851 VDWAALS = 52110.3353 EELEC = -484992.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 187956.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318172.0645 EKtot = 77798.1253 EPtot = -395970.1898 BOND = 1382.5683 ANGLE = 3716.4742 DIHED = 5383.5676 1-4 NB = 1809.5272 1-4 EEL = 24338.9562 VDWAALS = 52328.5980 EELEC = -484929.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 187957.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318171.0454 EKtot = 78076.5806 EPtot = -396247.6260 BOND = 1360.5594 ANGLE = 3724.5142 DIHED = 5386.8076 1-4 NB = 1782.0461 1-4 EEL = 24371.8422 VDWAALS = 52438.8846 EELEC = -485312.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 187958.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318171.6455 EKtot = 78206.9939 EPtot = -396378.6394 BOND = 1390.6484 ANGLE = 3725.5694 DIHED = 5354.6961 1-4 NB = 1799.3936 1-4 EEL = 24319.0252 VDWAALS = 52763.1046 EELEC = -485731.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 187959.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318171.8998 EKtot = 78146.2026 EPtot = -396318.1024 BOND = 1410.7249 ANGLE = 3662.5410 DIHED = 5405.9721 1-4 NB = 1795.6804 1-4 EEL = 24401.8165 VDWAALS = 52628.2266 EELEC = -485623.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 187960.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318171.5516 EKtot = 78129.1821 EPtot = -396300.7337 BOND = 1420.1964 ANGLE = 3653.6671 DIHED = 5346.8336 1-4 NB = 1805.9393 1-4 EEL = 24339.5330 VDWAALS = 52166.8484 EELEC = -485033.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 187961.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318171.0216 EKtot = 78139.5526 EPtot = -396310.5743 BOND = 1397.0923 ANGLE = 3691.9355 DIHED = 5367.3033 1-4 NB = 1822.4936 1-4 EEL = 24380.1601 VDWAALS = 52094.8207 EELEC = -485064.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 187962.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318171.5012 EKtot = 77822.0890 EPtot = -395993.5902 BOND = 1345.5317 ANGLE = 3710.1694 DIHED = 5390.2070 1-4 NB = 1812.3993 1-4 EEL = 24371.2833 VDWAALS = 52825.1984 EELEC = -485448.3794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 187963.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318172.2068 EKtot = 78163.3840 EPtot = -396335.5908 BOND = 1390.9733 ANGLE = 3645.6369 DIHED = 5376.3102 1-4 NB = 1780.7875 1-4 EEL = 24468.9252 VDWAALS = 52817.3350 EELEC = -485815.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 187964.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318170.8868 EKtot = 78055.8603 EPtot = -396226.7472 BOND = 1440.7271 ANGLE = 3659.0599 DIHED = 5387.3335 1-4 NB = 1764.6834 1-4 EEL = 24344.3644 VDWAALS = 53239.5279 EELEC = -486062.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 187965.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318172.5701 EKtot = 78038.8826 EPtot = -396211.4527 BOND = 1357.7917 ANGLE = 3720.9947 DIHED = 5339.0928 1-4 NB = 1794.9909 1-4 EEL = 24395.8595 VDWAALS = 52733.9154 EELEC = -485554.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 187966.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318171.9989 EKtot = 78167.6744 EPtot = -396339.6733 BOND = 1403.2317 ANGLE = 3658.8063 DIHED = 5400.7273 1-4 NB = 1803.0031 1-4 EEL = 24438.5785 VDWAALS = 52777.2192 EELEC = -485821.2394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 187967.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318174.2354 EKtot = 78227.6172 EPtot = -396401.8526 BOND = 1337.4801 ANGLE = 3674.4271 DIHED = 5334.3414 1-4 NB = 1826.8658 1-4 EEL = 24437.8360 VDWAALS = 52224.2204 EELEC = -485237.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 187968.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318173.0134 EKtot = 78045.7767 EPtot = -396218.7901 BOND = 1352.6563 ANGLE = 3705.5291 DIHED = 5383.2343 1-4 NB = 1762.3928 1-4 EEL = 24423.9033 VDWAALS = 52601.9873 EELEC = -485448.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 187969.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318172.0489 EKtot = 78086.7379 EPtot = -396258.7868 BOND = 1394.5210 ANGLE = 3688.4688 DIHED = 5365.2166 1-4 NB = 1795.5187 1-4 EEL = 24387.3150 VDWAALS = 52209.2397 EELEC = -485099.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 187970.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318170.5594 EKtot = 77940.9181 EPtot = -396111.4775 BOND = 1419.2538 ANGLE = 3699.1833 DIHED = 5404.0058 1-4 NB = 1786.3492 1-4 EEL = 24320.2049 VDWAALS = 52453.2575 EELEC = -485193.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 187971.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318171.6759 EKtot = 77799.0522 EPtot = -395970.7281 BOND = 1385.6917 ANGLE = 3717.4038 DIHED = 5362.1074 1-4 NB = 1780.9975 1-4 EEL = 24368.3414 VDWAALS = 52327.1087 EELEC = -484912.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 187972.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318172.6162 EKtot = 77923.7613 EPtot = -396096.3775 BOND = 1416.4944 ANGLE = 3644.7615 DIHED = 5415.2622 1-4 NB = 1819.1257 1-4 EEL = 24352.7621 VDWAALS = 52209.9560 EELEC = -484954.7395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 187973.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318171.7794 EKtot = 78122.6587 EPtot = -396294.4380 BOND = 1410.7206 ANGLE = 3662.1498 DIHED = 5405.9522 1-4 NB = 1751.6734 1-4 EEL = 24323.1381 VDWAALS = 52412.4747 EELEC = -485260.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 187974.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318173.0192 EKtot = 78111.1003 EPtot = -396284.1194 BOND = 1392.9429 ANGLE = 3721.2373 DIHED = 5387.7218 1-4 NB = 1818.3508 1-4 EEL = 24427.2832 VDWAALS = 52271.7572 EELEC = -485303.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 187975.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318174.7180 EKtot = 78304.1977 EPtot = -396478.9157 BOND = 1387.4350 ANGLE = 3658.9424 DIHED = 5383.5140 1-4 NB = 1776.8085 1-4 EEL = 24313.3238 VDWAALS = 52117.5444 EELEC = -485116.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 187976.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318172.1711 EKtot = 78072.5667 EPtot = -396244.7378 BOND = 1349.4661 ANGLE = 3712.6629 DIHED = 5402.6473 1-4 NB = 1773.0640 1-4 EEL = 24354.6870 VDWAALS = 52537.4406 EELEC = -485374.7058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 187977.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318171.8943 EKtot = 78278.6895 EPtot = -396450.5839 BOND = 1334.3016 ANGLE = 3626.1080 DIHED = 5366.2629 1-4 NB = 1798.5357 1-4 EEL = 24357.9770 VDWAALS = 52740.0586 EELEC = -485673.8276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 187978.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318171.1411 EKtot = 78094.0966 EPtot = -396265.2377 BOND = 1337.4506 ANGLE = 3657.5413 DIHED = 5411.9173 1-4 NB = 1805.4119 1-4 EEL = 24368.5432 VDWAALS = 51632.0726 EELEC = -484478.1746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 187979.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318173.0441 EKtot = 78206.0760 EPtot = -396379.1201 BOND = 1391.3548 ANGLE = 3650.2947 DIHED = 5397.0702 1-4 NB = 1754.4876 1-4 EEL = 24299.1014 VDWAALS = 51905.0888 EELEC = -484776.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 187980.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318171.8768 EKtot = 78071.4966 EPtot = -396243.3734 BOND = 1426.2606 ANGLE = 3655.1600 DIHED = 5373.4889 1-4 NB = 1771.6600 1-4 EEL = 24301.3191 VDWAALS = 52860.5520 EELEC = -485631.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 187981.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318171.5685 EKtot = 78065.4634 EPtot = -396237.0319 BOND = 1359.3825 ANGLE = 3740.3223 DIHED = 5359.4373 1-4 NB = 1783.3976 1-4 EEL = 24348.9308 VDWAALS = 52244.5631 EELEC = -485073.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 187982.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318174.1809 EKtot = 78191.8346 EPtot = -396366.0155 BOND = 1375.6512 ANGLE = 3609.5394 DIHED = 5391.0547 1-4 NB = 1804.7274 1-4 EEL = 24379.0390 VDWAALS = 52080.8896 EELEC = -485006.9167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 187983.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318172.1357 EKtot = 78002.3433 EPtot = -396174.4790 BOND = 1417.5708 ANGLE = 3697.6416 DIHED = 5374.8770 1-4 NB = 1752.7093 1-4 EEL = 24343.8765 VDWAALS = 52631.8822 EELEC = -485393.0364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 187984.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318173.1074 EKtot = 78344.2897 EPtot = -396517.3971 BOND = 1392.1871 ANGLE = 3694.0083 DIHED = 5353.3836 1-4 NB = 1800.6465 1-4 EEL = 24381.9134 VDWAALS = 52385.5709 EELEC = -485525.1068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 187985.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318171.1665 EKtot = 77854.5910 EPtot = -396025.7575 BOND = 1365.7986 ANGLE = 3766.0933 DIHED = 5382.9321 1-4 NB = 1820.5861 1-4 EEL = 24413.7008 VDWAALS = 52655.5101 EELEC = -485430.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 187986.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318171.6414 EKtot = 78334.8450 EPtot = -396506.4864 BOND = 1434.8521 ANGLE = 3698.9314 DIHED = 5382.0758 1-4 NB = 1782.7268 1-4 EEL = 24407.8311 VDWAALS = 52177.6300 EELEC = -485390.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 187987.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318172.9149 EKtot = 78238.6237 EPtot = -396411.5386 BOND = 1340.7244 ANGLE = 3729.8114 DIHED = 5375.2048 1-4 NB = 1791.1077 1-4 EEL = 24384.6541 VDWAALS = 52470.6379 EELEC = -485503.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 187988.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318172.2334 EKtot = 77925.5438 EPtot = -396097.7772 BOND = 1374.4135 ANGLE = 3792.4435 DIHED = 5388.9716 1-4 NB = 1797.5886 1-4 EEL = 24289.5185 VDWAALS = 51969.7775 EELEC = -484710.4904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 187989.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318171.0716 EKtot = 77834.8362 EPtot = -396005.9078 BOND = 1379.8819 ANGLE = 3756.2569 DIHED = 5373.9292 1-4 NB = 1803.7476 1-4 EEL = 24355.0339 VDWAALS = 52072.1103 EELEC = -484746.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 187990.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318172.1745 EKtot = 77885.3949 EPtot = -396057.5694 BOND = 1381.0017 ANGLE = 3722.2325 DIHED = 5404.1088 1-4 NB = 1788.1632 1-4 EEL = 24390.9286 VDWAALS = 52267.4285 EELEC = -485011.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 187991.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318174.3148 EKtot = 78220.3487 EPtot = -396394.6635 BOND = 1372.2411 ANGLE = 3620.8714 DIHED = 5426.3286 1-4 NB = 1798.6070 1-4 EEL = 24421.4741 VDWAALS = 52534.3351 EELEC = -485568.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 187992.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318171.9218 EKtot = 77699.3039 EPtot = -395871.2257 BOND = 1443.6086 ANGLE = 3624.5441 DIHED = 5449.9033 1-4 NB = 1732.0304 1-4 EEL = 24381.6842 VDWAALS = 52188.0327 EELEC = -484691.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 187993.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318172.9997 EKtot = 78318.7053 EPtot = -396491.7050 BOND = 1369.2965 ANGLE = 3660.8238 DIHED = 5410.6373 1-4 NB = 1802.0488 1-4 EEL = 24416.1232 VDWAALS = 52330.1479 EELEC = -485480.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 187994.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318172.5674 EKtot = 78317.5999 EPtot = -396490.1673 BOND = 1372.5981 ANGLE = 3775.8942 DIHED = 5388.6468 1-4 NB = 1758.5208 1-4 EEL = 24373.4278 VDWAALS = 51768.2626 EELEC = -484927.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 187995.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318171.7818 EKtot = 78040.2822 EPtot = -396212.0640 BOND = 1408.5600 ANGLE = 3692.7980 DIHED = 5370.2405 1-4 NB = 1782.3125 1-4 EEL = 24414.4706 VDWAALS = 52259.3241 EELEC = -485139.7697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 187996.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318169.7870 EKtot = 78107.6675 EPtot = -396277.4545 BOND = 1419.6919 ANGLE = 3696.5211 DIHED = 5390.2450 1-4 NB = 1773.5941 1-4 EEL = 24342.5361 VDWAALS = 52106.1021 EELEC = -485006.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 187997.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318170.9263 EKtot = 77924.7328 EPtot = -396095.6591 BOND = 1388.3397 ANGLE = 3674.0805 DIHED = 5403.6750 1-4 NB = 1787.4628 1-4 EEL = 24413.1717 VDWAALS = 52662.5895 EELEC = -485424.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 187998.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318171.9210 EKtot = 78156.1578 EPtot = -396328.0788 BOND = 1376.5981 ANGLE = 3719.1127 DIHED = 5415.4427 1-4 NB = 1785.6929 1-4 EEL = 24354.3325 VDWAALS = 52467.2186 EELEC = -485446.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 187999.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318170.9361 EKtot = 78139.6136 EPtot = -396310.5498 BOND = 1394.6032 ANGLE = 3733.4362 DIHED = 5375.5116 1-4 NB = 1728.8531 1-4 EEL = 24323.4473 VDWAALS = 52709.2414 EELEC = -485575.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 188000.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318170.5239 EKtot = 77991.0711 EPtot = -396161.5950 BOND = 1464.1953 ANGLE = 3706.6120 DIHED = 5423.3236 1-4 NB = 1786.4211 1-4 EEL = 24374.9946 VDWAALS = 52644.1092 EELEC = -485561.2507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 188001.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318172.4268 EKtot = 78223.4305 EPtot = -396395.8573 BOND = 1424.5380 ANGLE = 3623.5371 DIHED = 5431.2807 1-4 NB = 1779.2424 1-4 EEL = 24326.8889 VDWAALS = 52608.2064 EELEC = -485589.5507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 188002.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318171.7762 EKtot = 77962.7620 EPtot = -396134.5382 BOND = 1377.5116 ANGLE = 3745.1209 DIHED = 5415.3916 1-4 NB = 1778.3198 1-4 EEL = 24326.0455 VDWAALS = 52547.9199 EELEC = -485324.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 188003.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318170.3608 EKtot = 78032.2364 EPtot = -396202.5971 BOND = 1404.3961 ANGLE = 3663.8567 DIHED = 5405.4519 1-4 NB = 1788.7313 1-4 EEL = 24391.6734 VDWAALS = 53038.8140 EELEC = -485895.5204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 188004.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318171.8041 EKtot = 78381.2303 EPtot = -396553.0344 BOND = 1403.4729 ANGLE = 3696.2192 DIHED = 5395.2348 1-4 NB = 1779.3940 1-4 EEL = 24306.1624 VDWAALS = 52675.8777 EELEC = -485809.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 188005.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318171.5953 EKtot = 78209.3692 EPtot = -396380.9644 BOND = 1438.4228 ANGLE = 3701.3682 DIHED = 5413.7375 1-4 NB = 1773.7199 1-4 EEL = 24408.3962 VDWAALS = 52524.1761 EELEC = -485640.7852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 188006.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318172.4859 EKtot = 78341.2449 EPtot = -396513.7308 BOND = 1385.9786 ANGLE = 3797.6300 DIHED = 5406.0675 1-4 NB = 1782.2362 1-4 EEL = 24336.1076 VDWAALS = 52486.9593 EELEC = -485708.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 188007.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318174.2042 EKtot = 78089.7095 EPtot = -396263.9138 BOND = 1348.0949 ANGLE = 3758.8216 DIHED = 5447.1425 1-4 NB = 1778.2575 1-4 EEL = 24344.8243 VDWAALS = 52858.4371 EELEC = -485799.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 188008.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318173.1023 EKtot = 78293.4199 EPtot = -396466.5221 BOND = 1384.6997 ANGLE = 3738.8779 DIHED = 5444.4980 1-4 NB = 1794.6386 1-4 EEL = 24482.9493 VDWAALS = 52528.7537 EELEC = -485840.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 188009.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318172.2626 EKtot = 78063.5290 EPtot = -396235.7917 BOND = 1431.1022 ANGLE = 3740.5222 DIHED = 5434.7040 1-4 NB = 1741.6109 1-4 EEL = 24383.1196 VDWAALS = 52393.7624 EELEC = -485360.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 188010.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318172.0855 EKtot = 77939.3191 EPtot = -396111.4046 BOND = 1379.8624 ANGLE = 3710.0958 DIHED = 5439.1535 1-4 NB = 1765.6176 1-4 EEL = 24385.6551 VDWAALS = 52383.3355 EELEC = -485175.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 188011.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318170.9972 EKtot = 78044.0897 EPtot = -396215.0869 BOND = 1445.8074 ANGLE = 3740.2906 DIHED = 5400.2739 1-4 NB = 1767.6546 1-4 EEL = 24349.8722 VDWAALS = 52932.4937 EELEC = -485851.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 188012.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318173.0504 EKtot = 78212.0697 EPtot = -396385.1201 BOND = 1404.8656 ANGLE = 3695.7238 DIHED = 5394.7842 1-4 NB = 1789.3436 1-4 EEL = 24366.0737 VDWAALS = 52456.8092 EELEC = -485492.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 188013.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318170.4607 EKtot = 78108.9812 EPtot = -396279.4419 BOND = 1359.4943 ANGLE = 3734.2512 DIHED = 5413.6125 1-4 NB = 1812.7958 1-4 EEL = 24382.5132 VDWAALS = 52676.4432 EELEC = -485658.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 188014.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318174.7052 EKtot = 78229.3340 EPtot = -396404.0392 BOND = 1337.4916 ANGLE = 3660.2001 DIHED = 5404.6477 1-4 NB = 1836.2447 1-4 EEL = 24452.1785 VDWAALS = 52545.4568 EELEC = -485640.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 188015.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318173.8565 EKtot = 78411.2443 EPtot = -396585.1008 BOND = 1324.5801 ANGLE = 3721.2559 DIHED = 5393.1007 1-4 NB = 1777.6176 1-4 EEL = 24431.2205 VDWAALS = 52509.1991 EELEC = -485742.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 188016.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318170.8077 EKtot = 77912.3341 EPtot = -396083.1418 BOND = 1426.5786 ANGLE = 3716.3007 DIHED = 5371.7718 1-4 NB = 1786.7847 1-4 EEL = 24364.7610 VDWAALS = 51759.2250 EELEC = -484508.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 188017.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318170.0818 EKtot = 77936.5706 EPtot = -396106.6524 BOND = 1395.6730 ANGLE = 3735.5717 DIHED = 5416.8831 1-4 NB = 1777.9248 1-4 EEL = 24349.5989 VDWAALS = 52440.3350 EELEC = -485222.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 188018.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318173.9544 EKtot = 78216.9731 EPtot = -396390.9275 BOND = 1386.9729 ANGLE = 3714.4021 DIHED = 5374.1585 1-4 NB = 1784.8717 1-4 EEL = 24330.9689 VDWAALS = 52678.2779 EELEC = -485660.5795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 188019.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318171.1485 EKtot = 78014.2522 EPtot = -396185.4007 BOND = 1416.3328 ANGLE = 3703.3565 DIHED = 5380.0881 1-4 NB = 1788.2091 1-4 EEL = 24320.7768 VDWAALS = 52241.5827 EELEC = -485035.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 188020.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318172.4370 EKtot = 78236.6627 EPtot = -396409.0997 BOND = 1383.0367 ANGLE = 3722.5745 DIHED = 5394.6727 1-4 NB = 1786.1287 1-4 EEL = 24327.8504 VDWAALS = 52268.3484 EELEC = -485291.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 188021.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318171.7212 EKtot = 78157.2242 EPtot = -396328.9454 BOND = 1311.3760 ANGLE = 3694.9233 DIHED = 5388.9548 1-4 NB = 1779.2400 1-4 EEL = 24387.8703 VDWAALS = 52119.1782 EELEC = -485010.4880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 188022.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318171.2302 EKtot = 77898.2017 EPtot = -396069.4319 BOND = 1348.5927 ANGLE = 3585.9201 DIHED = 5377.1182 1-4 NB = 1820.8193 1-4 EEL = 24482.8951 VDWAALS = 52534.9474 EELEC = -485219.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 188023.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318170.7815 EKtot = 77912.7065 EPtot = -396083.4880 BOND = 1364.5152 ANGLE = 3653.3972 DIHED = 5413.7697 1-4 NB = 1798.0312 1-4 EEL = 24365.9454 VDWAALS = 52829.0417 EELEC = -485508.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 188024.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318172.3707 EKtot = 78241.2577 EPtot = -396413.6284 BOND = 1415.2523 ANGLE = 3637.5917 DIHED = 5364.0082 1-4 NB = 1793.8744 1-4 EEL = 24413.4440 VDWAALS = 52641.5553 EELEC = -485679.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 188025.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318170.6113 EKtot = 78051.8320 EPtot = -396222.4433 BOND = 1401.8575 ANGLE = 3689.2844 DIHED = 5413.8794 1-4 NB = 1823.2826 1-4 EEL = 24446.0474 VDWAALS = 52639.0469 EELEC = -485635.8415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 188026.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318171.7856 EKtot = 77938.8724 EPtot = -396110.6580 BOND = 1410.9589 ANGLE = 3681.6639 DIHED = 5413.8880 1-4 NB = 1798.8275 1-4 EEL = 24418.4764 VDWAALS = 52406.3382 EELEC = -485240.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 188027.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318171.6124 EKtot = 78255.4062 EPtot = -396427.0185 BOND = 1400.1142 ANGLE = 3740.5819 DIHED = 5351.2763 1-4 NB = 1764.5049 1-4 EEL = 24335.0713 VDWAALS = 52145.7879 EELEC = -485164.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 188028.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318170.4077 EKtot = 77869.5618 EPtot = -396039.9695 BOND = 1402.9949 ANGLE = 3673.5980 DIHED = 5416.5787 1-4 NB = 1785.5416 1-4 EEL = 24427.5881 VDWAALS = 52217.5563 EELEC = -484963.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 188029.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318170.9754 EKtot = 78066.4925 EPtot = -396237.4679 BOND = 1390.4836 ANGLE = 3696.6942 DIHED = 5378.0617 1-4 NB = 1811.0139 1-4 EEL = 24373.2296 VDWAALS = 52705.3093 EELEC = -485592.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 188030.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318172.9688 EKtot = 77999.5750 EPtot = -396172.5438 BOND = 1445.7251 ANGLE = 3612.2769 DIHED = 5382.8919 1-4 NB = 1805.3872 1-4 EEL = 24414.3748 VDWAALS = 52335.7025 EELEC = -485168.9021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 188031.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318171.7925 EKtot = 78185.0341 EPtot = -396356.8266 BOND = 1418.8689 ANGLE = 3719.1469 DIHED = 5403.5391 1-4 NB = 1758.3846 1-4 EEL = 24368.0656 VDWAALS = 52746.4118 EELEC = -485771.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 188032.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318171.8712 EKtot = 78357.3941 EPtot = -396529.2653 BOND = 1352.4546 ANGLE = 3684.5117 DIHED = 5388.1972 1-4 NB = 1770.6760 1-4 EEL = 24441.2990 VDWAALS = 52613.3331 EELEC = -485779.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 188033.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318171.7289 EKtot = 77826.2757 EPtot = -395998.0047 BOND = 1397.7005 ANGLE = 3688.6164 DIHED = 5370.5333 1-4 NB = 1788.3268 1-4 EEL = 24398.0560 VDWAALS = 52429.5049 EELEC = -485070.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 188034.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318172.2425 EKtot = 77975.9198 EPtot = -396148.1623 BOND = 1399.1616 ANGLE = 3655.8286 DIHED = 5453.0434 1-4 NB = 1789.5632 1-4 EEL = 24374.5532 VDWAALS = 52031.7127 EELEC = -484852.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 188035.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318172.0125 EKtot = 77860.7573 EPtot = -396032.7698 BOND = 1370.3446 ANGLE = 3644.9592 DIHED = 5436.1463 1-4 NB = 1778.4050 1-4 EEL = 24367.9839 VDWAALS = 52191.7905 EELEC = -484822.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 188036.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318173.5816 EKtot = 78268.0624 EPtot = -396441.6439 BOND = 1337.1405 ANGLE = 3566.7052 DIHED = 5393.4334 1-4 NB = 1818.0127 1-4 EEL = 24413.1962 VDWAALS = 52698.7676 EELEC = -485668.8994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 188037.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318171.6223 EKtot = 77872.2682 EPtot = -396043.8904 BOND = 1380.2820 ANGLE = 3722.9495 DIHED = 5403.1415 1-4 NB = 1780.8165 1-4 EEL = 24396.4672 VDWAALS = 52334.8131 EELEC = -485062.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9967E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 188038.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318172.7202 EKtot = 77922.5209 EPtot = -396095.2411 BOND = 1364.5857 ANGLE = 3665.5805 DIHED = 5406.2448 1-4 NB = 1806.0795 1-4 EEL = 24484.5732 VDWAALS = 52337.0000 EELEC = -485159.3047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 188039.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318170.5116 EKtot = 77837.3189 EPtot = -396007.8305 BOND = 1371.0426 ANGLE = 3728.6270 DIHED = 5401.0108 1-4 NB = 1754.8582 1-4 EEL = 24355.6958 VDWAALS = 52290.9329 EELEC = -484909.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 188040.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318171.7034 EKtot = 78004.1434 EPtot = -396175.8468 BOND = 1362.4218 ANGLE = 3638.0718 DIHED = 5402.4437 1-4 NB = 1791.8603 1-4 EEL = 24419.2971 VDWAALS = 52349.9691 EELEC = -485139.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 188041.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318170.6650 EKtot = 78194.3589 EPtot = -396365.0239 BOND = 1389.2384 ANGLE = 3624.6858 DIHED = 5406.5331 1-4 NB = 1786.4911 1-4 EEL = 24422.2148 VDWAALS = 52271.9755 EELEC = -485266.1626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 188042.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318171.5437 EKtot = 78293.9743 EPtot = -396465.5180 BOND = 1361.4557 ANGLE = 3645.4862 DIHED = 5407.9514 1-4 NB = 1782.2928 1-4 EEL = 24409.0497 VDWAALS = 52760.5732 EELEC = -485832.3270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 188043.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318170.8173 EKtot = 78164.2431 EPtot = -396335.0604 BOND = 1408.6692 ANGLE = 3626.5308 DIHED = 5414.6428 1-4 NB = 1804.9481 1-4 EEL = 24399.4602 VDWAALS = 52385.6603 EELEC = -485374.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 188044.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318172.3385 EKtot = 78097.7874 EPtot = -396270.1259 BOND = 1416.5152 ANGLE = 3588.4883 DIHED = 5366.8821 1-4 NB = 1841.3900 1-4 EEL = 24474.3056 VDWAALS = 52527.5511 EELEC = -485485.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 188045.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318172.1249 EKtot = 77963.4702 EPtot = -396135.5951 BOND = 1362.0383 ANGLE = 3616.0930 DIHED = 5353.3400 1-4 NB = 1807.3063 1-4 EEL = 24413.5214 VDWAALS = 52167.1834 EELEC = -484855.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 188046.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318171.4167 EKtot = 77921.0474 EPtot = -396092.4641 BOND = 1390.0235 ANGLE = 3701.7084 DIHED = 5436.0310 1-4 NB = 1819.5260 1-4 EEL = 24502.6044 VDWAALS = 51893.8025 EELEC = -484836.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 188047.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318171.2902 EKtot = 78083.7401 EPtot = -396255.0303 BOND = 1389.6800 ANGLE = 3626.1309 DIHED = 5396.0596 1-4 NB = 1805.5657 1-4 EEL = 24413.2162 VDWAALS = 52305.5341 EELEC = -485191.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 188048.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318173.2040 EKtot = 78152.3207 EPtot = -396325.5247 BOND = 1334.1808 ANGLE = 3680.1908 DIHED = 5422.5215 1-4 NB = 1795.1745 1-4 EEL = 24453.7789 VDWAALS = 52564.9421 EELEC = -485576.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 188049.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318172.1526 EKtot = 78089.6303 EPtot = -396261.7829 BOND = 1361.7687 ANGLE = 3674.4663 DIHED = 5356.1757 1-4 NB = 1779.4688 1-4 EEL = 24398.2474 VDWAALS = 52591.9473 EELEC = -485423.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 188050.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318171.0793 EKtot = 77943.9407 EPtot = -396115.0200 BOND = 1344.9648 ANGLE = 3636.8964 DIHED = 5371.4241 1-4 NB = 1788.4161 1-4 EEL = 24468.2291 VDWAALS = 52304.2044 EELEC = -485029.1549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 188051.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318173.2391 EKtot = 77923.1551 EPtot = -396096.3942 BOND = 1356.6653 ANGLE = 3662.3374 DIHED = 5387.8066 1-4 NB = 1805.9459 1-4 EEL = 24473.2226 VDWAALS = 52703.2637 EELEC = -485485.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 188052.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318171.9995 EKtot = 78031.1038 EPtot = -396203.1033 BOND = 1351.4241 ANGLE = 3683.2729 DIHED = 5393.6034 1-4 NB = 1780.5218 1-4 EEL = 24355.9838 VDWAALS = 51886.8314 EELEC = -484654.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 188053.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318171.7156 EKtot = 78129.1489 EPtot = -396300.8645 BOND = 1386.7589 ANGLE = 3634.0241 DIHED = 5425.7455 1-4 NB = 1785.6049 1-4 EEL = 24437.5140 VDWAALS = 52923.1537 EELEC = -485893.6657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 188054.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318170.5472 EKtot = 77772.9973 EPtot = -395943.5445 BOND = 1349.5042 ANGLE = 3687.5234 DIHED = 5406.6763 1-4 NB = 1796.5006 1-4 EEL = 24462.0095 VDWAALS = 52343.2456 EELEC = -484989.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 188055.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318171.6910 EKtot = 78043.5454 EPtot = -396215.2364 BOND = 1378.4820 ANGLE = 3638.8557 DIHED = 5392.6096 1-4 NB = 1772.4405 1-4 EEL = 24430.4218 VDWAALS = 52823.0896 EELEC = -485651.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 188056.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318172.8684 EKtot = 78002.5394 EPtot = -396175.4078 BOND = 1379.2053 ANGLE = 3651.1971 DIHED = 5406.8355 1-4 NB = 1753.0703 1-4 EEL = 24358.9717 VDWAALS = 52144.7473 EELEC = -484869.4351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 188057.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318173.5316 EKtot = 78102.7137 EPtot = -396276.2453 BOND = 1384.5357 ANGLE = 3703.2486 DIHED = 5380.4415 1-4 NB = 1773.7872 1-4 EEL = 24365.1695 VDWAALS = 52662.2184 EELEC = -485545.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 188058.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318171.6376 EKtot = 78092.8338 EPtot = -396264.4714 BOND = 1400.5756 ANGLE = 3684.1974 DIHED = 5401.9926 1-4 NB = 1798.9847 1-4 EEL = 24432.4743 VDWAALS = 52136.3041 EELEC = -485119.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 188059.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318170.9789 EKtot = 78400.2677 EPtot = -396571.2467 BOND = 1341.7354 ANGLE = 3729.3836 DIHED = 5436.7351 1-4 NB = 1793.4846 1-4 EEL = 24474.0327 VDWAALS = 52025.0887 EELEC = -485371.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 188060.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318172.1981 EKtot = 78361.5274 EPtot = -396533.7255 BOND = 1390.8869 ANGLE = 3710.6573 DIHED = 5399.5169 1-4 NB = 1764.2840 1-4 EEL = 24369.2682 VDWAALS = 52547.0165 EELEC = -485715.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 188061.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318170.7073 EKtot = 77961.8515 EPtot = -396132.5589 BOND = 1376.2501 ANGLE = 3675.5718 DIHED = 5407.6273 1-4 NB = 1780.7043 1-4 EEL = 24463.7888 VDWAALS = 52386.4681 EELEC = -485222.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 188062.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318171.5377 EKtot = 78149.6426 EPtot = -396321.1804 BOND = 1391.4499 ANGLE = 3663.2970 DIHED = 5393.1312 1-4 NB = 1778.6839 1-4 EEL = 24433.4128 VDWAALS = 52240.9051 EELEC = -485222.0602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 188063.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318170.9322 EKtot = 77718.5647 EPtot = -395889.4970 BOND = 1366.6014 ANGLE = 3805.6220 DIHED = 5407.2345 1-4 NB = 1785.7031 1-4 EEL = 24364.3962 VDWAALS = 52996.0856 EELEC = -485615.1397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 188064.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318171.5408 EKtot = 78104.5821 EPtot = -396276.1229 BOND = 1363.0114 ANGLE = 3753.9072 DIHED = 5420.0857 1-4 NB = 1774.7926 1-4 EEL = 24420.1371 VDWAALS = 52097.3301 EELEC = -485105.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 188065.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318170.1199 EKtot = 78080.0287 EPtot = -396250.1486 BOND = 1409.1830 ANGLE = 3616.8151 DIHED = 5376.5064 1-4 NB = 1793.2900 1-4 EEL = 24361.5847 VDWAALS = 52568.8501 EELEC = -485376.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 188066.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318171.9755 EKtot = 78305.9543 EPtot = -396477.9298 BOND = 1368.8624 ANGLE = 3653.9760 DIHED = 5370.7502 1-4 NB = 1770.0366 1-4 EEL = 24459.3482 VDWAALS = 52876.1160 EELEC = -485977.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 188067.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318170.9652 EKtot = 78168.3217 EPtot = -396339.2869 BOND = 1350.0964 ANGLE = 3694.3796 DIHED = 5423.6599 1-4 NB = 1779.4032 1-4 EEL = 24466.6383 VDWAALS = 52893.5358 EELEC = -485947.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 188068.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318171.0492 EKtot = 78080.3684 EPtot = -396251.4176 BOND = 1374.3378 ANGLE = 3696.8852 DIHED = 5380.8055 1-4 NB = 1779.1876 1-4 EEL = 24423.4046 VDWAALS = 53013.1376 EELEC = -485919.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 188069.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318172.1207 EKtot = 78307.9836 EPtot = -396480.1043 BOND = 1350.6349 ANGLE = 3685.2046 DIHED = 5403.4345 1-4 NB = 1772.2170 1-4 EEL = 24346.0794 VDWAALS = 52650.7128 EELEC = -485688.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 188070.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318171.7296 EKtot = 78253.9831 EPtot = -396425.7126 BOND = 1438.9024 ANGLE = 3611.3453 DIHED = 5360.0858 1-4 NB = 1767.6900 1-4 EEL = 24428.4650 VDWAALS = 51613.6760 EELEC = -484645.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 188071.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318172.2274 EKtot = 78126.5569 EPtot = -396298.7842 BOND = 1362.8049 ANGLE = 3711.5570 DIHED = 5401.6524 1-4 NB = 1739.2625 1-4 EEL = 24315.8046 VDWAALS = 52648.9705 EELEC = -485478.8360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 188072.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318172.2151 EKtot = 78261.9294 EPtot = -396434.1445 BOND = 1377.6577 ANGLE = 3730.1010 DIHED = 5403.0613 1-4 NB = 1779.3267 1-4 EEL = 24413.4510 VDWAALS = 52546.7756 EELEC = -485684.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 188073.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318170.7781 EKtot = 78133.8569 EPtot = -396304.6350 BOND = 1436.0653 ANGLE = 3675.1218 DIHED = 5439.8969 1-4 NB = 1797.9426 1-4 EEL = 24434.7811 VDWAALS = 52268.6164 EELEC = -485357.0592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 188074.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318171.4522 EKtot = 78015.0168 EPtot = -396186.4690 BOND = 1397.4336 ANGLE = 3740.9571 DIHED = 5404.3346 1-4 NB = 1803.9909 1-4 EEL = 24386.6169 VDWAALS = 52106.3228 EELEC = -485026.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 188075.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318172.3503 EKtot = 77944.9785 EPtot = -396117.3288 BOND = 1323.6972 ANGLE = 3724.8016 DIHED = 5366.8626 1-4 NB = 1788.3220 1-4 EEL = 24358.6793 VDWAALS = 52219.9185 EELEC = -484899.6101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 188076.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318170.4611 EKtot = 77981.6569 EPtot = -396152.1179 BOND = 1406.1432 ANGLE = 3680.5244 DIHED = 5358.7762 1-4 NB = 1782.8882 1-4 EEL = 24470.0426 VDWAALS = 52035.2794 EELEC = -484885.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8422E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 188077.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318170.6699 EKtot = 77849.6003 EPtot = -396020.2702 BOND = 1395.3902 ANGLE = 3665.5760 DIHED = 5399.8055 1-4 NB = 1772.6355 1-4 EEL = 24421.3397 VDWAALS = 52626.7935 EELEC = -485301.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 188078.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318172.2727 EKtot = 78425.2468 EPtot = -396597.5195 BOND = 1355.5324 ANGLE = 3652.2232 DIHED = 5381.2922 1-4 NB = 1805.4109 1-4 EEL = 24505.7379 VDWAALS = 53219.3265 EELEC = -486517.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 188079.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318170.8852 EKtot = 78303.7109 EPtot = -396474.5961 BOND = 1362.2059 ANGLE = 3765.3383 DIHED = 5395.7930 1-4 NB = 1802.1649 1-4 EEL = 24389.0473 VDWAALS = 51850.9463 EELEC = -485040.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 188080.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318170.7426 EKtot = 77741.5081 EPtot = -395912.2507 BOND = 1411.5413 ANGLE = 3633.1660 DIHED = 5425.3308 1-4 NB = 1773.9873 1-4 EEL = 24439.9880 VDWAALS = 52508.2160 EELEC = -485104.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 188081.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318171.7746 EKtot = 78169.4047 EPtot = -396341.1793 BOND = 1418.4611 ANGLE = 3704.3263 DIHED = 5423.4460 1-4 NB = 1759.3694 1-4 EEL = 24301.0507 VDWAALS = 52231.1479 EELEC = -485178.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 188082.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318169.4027 EKtot = 78008.0409 EPtot = -396177.4435 BOND = 1431.6101 ANGLE = 3766.8138 DIHED = 5419.0532 1-4 NB = 1788.6210 1-4 EEL = 24394.9731 VDWAALS = 51814.5121 EELEC = -484793.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 188083.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318169.9494 EKtot = 77891.9132 EPtot = -396061.8627 BOND = 1412.4268 ANGLE = 3709.1440 DIHED = 5420.6088 1-4 NB = 1772.1419 1-4 EEL = 24388.3388 VDWAALS = 52756.4829 EELEC = -485521.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 188084.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318170.8186 EKtot = 78155.3065 EPtot = -396326.1251 BOND = 1357.3091 ANGLE = 3697.0995 DIHED = 5383.1216 1-4 NB = 1784.3035 1-4 EEL = 24376.6723 VDWAALS = 52413.3098 EELEC = -485337.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 188085.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318172.3543 EKtot = 77939.2557 EPtot = -396111.6101 BOND = 1401.6397 ANGLE = 3658.7888 DIHED = 5390.6703 1-4 NB = 1752.2510 1-4 EEL = 24381.7646 VDWAALS = 52730.5122 EELEC = -485427.2367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 188086.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318170.1856 EKtot = 77791.9628 EPtot = -395962.1484 BOND = 1439.3010 ANGLE = 3767.7104 DIHED = 5438.4819 1-4 NB = 1762.5791 1-4 EEL = 24350.0414 VDWAALS = 51780.7041 EELEC = -484500.9664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 188087.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318170.7529 EKtot = 78120.0416 EPtot = -396290.7946 BOND = 1381.6939 ANGLE = 3771.6465 DIHED = 5351.2422 1-4 NB = 1764.3427 1-4 EEL = 24391.9080 VDWAALS = 52463.8569 EELEC = -485415.4848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 188088.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318172.5902 EKtot = 77921.3806 EPtot = -396093.9708 BOND = 1440.9085 ANGLE = 3617.5556 DIHED = 5404.6618 1-4 NB = 1776.5828 1-4 EEL = 24345.1174 VDWAALS = 52426.1624 EELEC = -485104.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 188089.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318170.4788 EKtot = 77976.7967 EPtot = -396147.2755 BOND = 1370.3021 ANGLE = 3623.1012 DIHED = 5377.5340 1-4 NB = 1828.0148 1-4 EEL = 24423.7651 VDWAALS = 52327.1847 EELEC = -485097.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 188090.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318170.8894 EKtot = 77911.5312 EPtot = -396082.4206 BOND = 1441.7254 ANGLE = 3718.8786 DIHED = 5405.7331 1-4 NB = 1753.7796 1-4 EEL = 24305.7669 VDWAALS = 52482.7814 EELEC = -485191.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 188091.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318174.0997 EKtot = 78348.6830 EPtot = -396522.7827 BOND = 1396.3668 ANGLE = 3656.9679 DIHED = 5359.9514 1-4 NB = 1785.8909 1-4 EEL = 24356.3117 VDWAALS = 52879.3934 EELEC = -485957.6648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 188092.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318173.1469 EKtot = 78285.8827 EPtot = -396459.0296 BOND = 1429.4442 ANGLE = 3696.4814 DIHED = 5363.9671 1-4 NB = 1794.2858 1-4 EEL = 24451.5449 VDWAALS = 52537.5143 EELEC = -485732.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 188093.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318172.2750 EKtot = 77811.4694 EPtot = -395983.7444 BOND = 1355.5152 ANGLE = 3652.5688 DIHED = 5397.3047 1-4 NB = 1821.7691 1-4 EEL = 24428.2239 VDWAALS = 52648.9732 EELEC = -485288.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 188094.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318173.8318 EKtot = 78298.5943 EPtot = -396472.4261 BOND = 1425.3432 ANGLE = 3685.3023 DIHED = 5376.8204 1-4 NB = 1773.2487 1-4 EEL = 24386.2716 VDWAALS = 52400.3357 EELEC = -485519.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6519E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 188095.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318171.7651 EKtot = 78009.3773 EPtot = -396181.1424 BOND = 1464.6299 ANGLE = 3693.3026 DIHED = 5400.0079 1-4 NB = 1766.6912 1-4 EEL = 24403.1508 VDWAALS = 52305.1830 EELEC = -485214.1077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 188096.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318172.7396 EKtot = 78046.6336 EPtot = -396219.3732 BOND = 1429.6813 ANGLE = 3646.9575 DIHED = 5381.6961 1-4 NB = 1805.9618 1-4 EEL = 24439.7604 VDWAALS = 52382.9767 EELEC = -485306.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 188097.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318170.7390 EKtot = 77678.9730 EPtot = -395849.7119 BOND = 1457.2508 ANGLE = 3735.3450 DIHED = 5358.4687 1-4 NB = 1760.2150 1-4 EEL = 24346.6719 VDWAALS = 52168.4613 EELEC = -484676.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 188098.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318172.4672 EKtot = 78309.4619 EPtot = -396481.9291 BOND = 1403.6250 ANGLE = 3774.8503 DIHED = 5403.2298 1-4 NB = 1787.1790 1-4 EEL = 24462.3404 VDWAALS = 52574.4004 EELEC = -485887.5539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 188099.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318173.1071 EKtot = 78307.5003 EPtot = -396480.6074 BOND = 1425.2499 ANGLE = 3640.2552 DIHED = 5387.9460 1-4 NB = 1811.2887 1-4 EEL = 24340.2353 VDWAALS = 52491.3330 EELEC = -485576.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 188100.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318173.3766 EKtot = 78182.6482 EPtot = -396356.0248 BOND = 1373.3446 ANGLE = 3746.2970 DIHED = 5389.8369 1-4 NB = 1772.7030 1-4 EEL = 24442.9186 VDWAALS = 52793.9208 EELEC = -485875.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 188101.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318170.9684 EKtot = 78228.8600 EPtot = -396399.8285 BOND = 1406.7805 ANGLE = 3737.6117 DIHED = 5444.8380 1-4 NB = 1775.7646 1-4 EEL = 24375.6069 VDWAALS = 52391.4417 EELEC = -485531.8719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 188102.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318172.0116 EKtot = 78181.7642 EPtot = -396353.7758 BOND = 1399.5085 ANGLE = 3801.8867 DIHED = 5402.6090 1-4 NB = 1774.1231 1-4 EEL = 24361.5806 VDWAALS = 52185.4724 EELEC = -485278.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 188103.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318173.2440 EKtot = 78164.3037 EPtot = -396337.5477 BOND = 1392.9848 ANGLE = 3674.4427 DIHED = 5427.9938 1-4 NB = 1791.1193 1-4 EEL = 24420.3466 VDWAALS = 52440.8002 EELEC = -485485.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 188104.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318171.2524 EKtot = 78245.7533 EPtot = -396417.0057 BOND = 1394.5482 ANGLE = 3766.6481 DIHED = 5359.1061 1-4 NB = 1802.6809 1-4 EEL = 24429.7621 VDWAALS = 52691.8866 EELEC = -485861.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 188105.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318173.1185 EKtot = 78155.0322 EPtot = -396328.1507 BOND = 1361.6229 ANGLE = 3688.2866 DIHED = 5415.9602 1-4 NB = 1800.4553 1-4 EEL = 24478.2651 VDWAALS = 52580.3719 EELEC = -485653.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 188106.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318171.6956 EKtot = 78011.9564 EPtot = -396183.6521 BOND = 1405.7065 ANGLE = 3740.5387 DIHED = 5432.1375 1-4 NB = 1770.2870 1-4 EEL = 24420.2787 VDWAALS = 52413.7628 EELEC = -485366.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 188107.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.3846 EKtot = 78108.0868 EPtot = -396280.4714 BOND = 1389.4902 ANGLE = 3646.6915 DIHED = 5385.9070 1-4 NB = 1823.0733 1-4 EEL = 24432.9496 VDWAALS = 52901.8533 EELEC = -485860.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 188108.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318170.7782 EKtot = 78306.8989 EPtot = -396477.6771 BOND = 1375.4527 ANGLE = 3731.2163 DIHED = 5421.9722 1-4 NB = 1804.5774 1-4 EEL = 24477.9542 VDWAALS = 52344.1566 EELEC = -485633.0065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 188109.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318171.4899 EKtot = 78190.1468 EPtot = -396361.6367 BOND = 1439.5242 ANGLE = 3739.5495 DIHED = 5398.7579 1-4 NB = 1780.4165 1-4 EEL = 24411.5394 VDWAALS = 52855.2705 EELEC = -485986.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 188110.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.7366 EKtot = 78108.1117 EPtot = -396280.8483 BOND = 1365.0895 ANGLE = 3680.5630 DIHED = 5390.4750 1-4 NB = 1803.9641 1-4 EEL = 24391.2718 VDWAALS = 52406.2821 EELEC = -485318.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 188111.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318171.8583 EKtot = 78088.2208 EPtot = -396260.0790 BOND = 1375.5926 ANGLE = 3743.2074 DIHED = 5387.6568 1-4 NB = 1788.1289 1-4 EEL = 24347.2657 VDWAALS = 52801.1198 EELEC = -485703.0502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 188112.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.4447 EKtot = 78060.8223 EPtot = -396234.2670 BOND = 1340.3843 ANGLE = 3607.8695 DIHED = 5395.3960 1-4 NB = 1809.5354 1-4 EEL = 24481.2482 VDWAALS = 52580.0101 EELEC = -485448.7105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 188113.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318172.9246 EKtot = 78263.0496 EPtot = -396435.9742 BOND = 1418.0843 ANGLE = 3678.8615 DIHED = 5335.4434 1-4 NB = 1772.0986 1-4 EEL = 24324.9743 VDWAALS = 51922.3899 EELEC = -484887.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 188114.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318171.2051 EKtot = 78185.9089 EPtot = -396357.1140 BOND = 1425.6978 ANGLE = 3727.0632 DIHED = 5327.4169 1-4 NB = 1780.2842 1-4 EEL = 24387.3452 VDWAALS = 52255.9873 EELEC = -485260.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 188115.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318170.8867 EKtot = 78026.9935 EPtot = -396197.8803 BOND = 1454.2765 ANGLE = 3722.2505 DIHED = 5410.7957 1-4 NB = 1782.6305 1-4 EEL = 24378.6162 VDWAALS = 52784.7317 EELEC = -485731.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 188116.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318171.8024 EKtot = 78130.8427 EPtot = -396302.6451 BOND = 1410.7585 ANGLE = 3696.0784 DIHED = 5412.3414 1-4 NB = 1788.2062 1-4 EEL = 24358.4709 VDWAALS = 52426.2455 EELEC = -485394.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 188117.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318171.2807 EKtot = 78082.1052 EPtot = -396253.3860 BOND = 1405.8264 ANGLE = 3684.9199 DIHED = 5334.5314 1-4 NB = 1777.7166 1-4 EEL = 24382.0735 VDWAALS = 52200.4101 EELEC = -485038.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 188118.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318173.3812 EKtot = 78292.1035 EPtot = -396465.4847 BOND = 1372.6149 ANGLE = 3634.7864 DIHED = 5397.4698 1-4 NB = 1775.6322 1-4 EEL = 24450.4117 VDWAALS = 52268.3172 EELEC = -485364.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 188119.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -318172.1053 EKtot = 77649.5883 EPtot = -395821.6936 BOND = 1363.3438 ANGLE = 3781.9019 DIHED = 5397.7300 1-4 NB = 1758.9948 1-4 EEL = 24336.5736 VDWAALS = 52244.9166 EELEC = -484705.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 188120.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318174.2943 EKtot = 78271.0074 EPtot = -396445.3018 BOND = 1349.1443 ANGLE = 3720.2422 DIHED = 5400.2808 1-4 NB = 1786.1235 1-4 EEL = 24436.6043 VDWAALS = 52229.3301 EELEC = -485367.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 188121.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318171.7770 EKtot = 78059.3222 EPtot = -396231.0992 BOND = 1386.5277 ANGLE = 3721.4807 DIHED = 5404.9533 1-4 NB = 1830.3261 1-4 EEL = 24402.5978 VDWAALS = 52632.6549 EELEC = -485609.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 188122.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318171.5497 EKtot = 77991.2488 EPtot = -396162.7985 BOND = 1422.0154 ANGLE = 3767.1101 DIHED = 5419.8989 1-4 NB = 1758.2462 1-4 EEL = 24402.3573 VDWAALS = 52066.5301 EELEC = -484998.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 188123.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318172.7313 EKtot = 78031.7876 EPtot = -396204.5189 BOND = 1339.6618 ANGLE = 3750.7161 DIHED = 5454.2345 1-4 NB = 1759.7227 1-4 EEL = 24329.7521 VDWAALS = 52300.0210 EELEC = -485138.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 188124.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318172.6743 EKtot = 78098.1800 EPtot = -396270.8544 BOND = 1440.3905 ANGLE = 3641.5988 DIHED = 5393.2468 1-4 NB = 1785.9589 1-4 EEL = 24395.6420 VDWAALS = 52908.7391 EELEC = -485836.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 188125.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318172.3701 EKtot = 78055.2161 EPtot = -396227.5863 BOND = 1371.5148 ANGLE = 3626.1116 DIHED = 5412.7829 1-4 NB = 1815.2103 1-4 EEL = 24408.2069 VDWAALS = 53093.8338 EELEC = -485955.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 188126.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318171.6215 EKtot = 78263.2361 EPtot = -396434.8576 BOND = 1408.2245 ANGLE = 3635.9351 DIHED = 5416.7705 1-4 NB = 1762.7747 1-4 EEL = 24370.7121 VDWAALS = 52471.9904 EELEC = -485501.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 188127.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318171.0819 EKtot = 78030.9225 EPtot = -396202.0044 BOND = 1390.6592 ANGLE = 3746.3820 DIHED = 5403.4132 1-4 NB = 1761.4231 1-4 EEL = 24335.2138 VDWAALS = 52551.6645 EELEC = -485390.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 188128.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318171.0724 EKtot = 78000.6518 EPtot = -396171.7243 BOND = 1392.4426 ANGLE = 3757.5022 DIHED = 5424.6850 1-4 NB = 1738.8241 1-4 EEL = 24310.9453 VDWAALS = 52713.7770 EELEC = -485509.9004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 188129.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318171.0773 EKtot = 78007.8656 EPtot = -396178.9429 BOND = 1365.0935 ANGLE = 3703.0229 DIHED = 5388.2800 1-4 NB = 1809.6666 1-4 EEL = 24390.2579 VDWAALS = 52143.9582 EELEC = -484979.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 188130.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318171.1681 EKtot = 78404.7465 EPtot = -396575.9146 BOND = 1386.7808 ANGLE = 3646.2659 DIHED = 5388.9154 1-4 NB = 1739.4882 1-4 EEL = 24376.7635 VDWAALS = 52627.4029 EELEC = -485741.5315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 188131.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318170.2080 EKtot = 78082.3380 EPtot = -396252.5459 BOND = 1378.4538 ANGLE = 3722.2442 DIHED = 5425.6641 1-4 NB = 1755.4551 1-4 EEL = 24394.4040 VDWAALS = 53259.1210 EELEC = -486187.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 188132.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318172.0585 EKtot = 77800.8525 EPtot = -395972.9110 BOND = 1326.8644 ANGLE = 3768.1765 DIHED = 5396.6590 1-4 NB = 1783.4740 1-4 EEL = 24385.6254 VDWAALS = 52716.3563 EELEC = -485350.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 188133.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318171.4780 EKtot = 78137.7266 EPtot = -396309.2046 BOND = 1428.0296 ANGLE = 3602.4510 DIHED = 5420.2391 1-4 NB = 1772.9678 1-4 EEL = 24402.8655 VDWAALS = 52424.6002 EELEC = -485360.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 188134.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318172.8956 EKtot = 78089.4356 EPtot = -396262.3312 BOND = 1360.4735 ANGLE = 3705.7176 DIHED = 5414.3751 1-4 NB = 1781.7088 1-4 EEL = 24428.0482 VDWAALS = 52500.6129 EELEC = -485453.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 188135.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318172.1726 EKtot = 77900.1198 EPtot = -396072.2924 BOND = 1361.8231 ANGLE = 3741.2559 DIHED = 5358.0521 1-4 NB = 1825.6574 1-4 EEL = 24378.9247 VDWAALS = 52594.0044 EELEC = -485332.0100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 188136.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318171.9918 EKtot = 77940.1777 EPtot = -396112.1695 BOND = 1389.5600 ANGLE = 3670.7101 DIHED = 5416.7250 1-4 NB = 1800.8098 1-4 EEL = 24419.9916 VDWAALS = 52271.8391 EELEC = -485081.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 188137.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318171.2821 EKtot = 78387.5299 EPtot = -396558.8120 BOND = 1349.8540 ANGLE = 3724.7128 DIHED = 5434.0861 1-4 NB = 1806.8992 1-4 EEL = 24370.9528 VDWAALS = 52746.0222 EELEC = -485991.3393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 188138.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318172.4489 EKtot = 77985.3179 EPtot = -396157.7669 BOND = 1343.4631 ANGLE = 3723.9923 DIHED = 5431.1429 1-4 NB = 1803.8891 1-4 EEL = 24336.0019 VDWAALS = 52824.1896 EELEC = -485620.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 188139.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318171.5237 EKtot = 77998.5833 EPtot = -396170.1070 BOND = 1340.7642 ANGLE = 3736.8572 DIHED = 5450.9200 1-4 NB = 1766.4375 1-4 EEL = 24365.0673 VDWAALS = 52541.3832 EELEC = -485371.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7811E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 188140.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318172.9423 EKtot = 78073.5181 EPtot = -396246.4604 BOND = 1389.2928 ANGLE = 3686.6715 DIHED = 5403.5680 1-4 NB = 1776.3305 1-4 EEL = 24369.4362 VDWAALS = 52068.3289 EELEC = -484940.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 188141.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318170.6198 EKtot = 77988.9824 EPtot = -396159.6022 BOND = 1391.5310 ANGLE = 3727.6052 DIHED = 5414.4082 1-4 NB = 1796.2243 1-4 EEL = 24428.0733 VDWAALS = 52470.3906 EELEC = -485387.8349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 188142.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318171.8886 EKtot = 78168.0211 EPtot = -396339.9098 BOND = 1347.4958 ANGLE = 3697.2589 DIHED = 5427.7314 1-4 NB = 1789.0588 1-4 EEL = 24403.4463 VDWAALS = 52350.1242 EELEC = -485355.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 188143.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318171.3514 EKtot = 78314.8414 EPtot = -396486.1928 BOND = 1418.4813 ANGLE = 3644.3169 DIHED = 5388.6422 1-4 NB = 1809.8635 1-4 EEL = 24298.0862 VDWAALS = 52604.1630 EELEC = -485649.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7000E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 188144.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318171.5030 EKtot = 77934.1483 EPtot = -396105.6513 BOND = 1415.7057 ANGLE = 3721.9735 DIHED = 5357.5471 1-4 NB = 1789.4814 1-4 EEL = 24375.9605 VDWAALS = 52731.8817 EELEC = -485498.2012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 188145.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318171.9353 EKtot = 78532.9308 EPtot = -396704.8661 BOND = 1405.4424 ANGLE = 3635.2127 DIHED = 5380.8427 1-4 NB = 1762.4088 1-4 EEL = 24361.1319 VDWAALS = 52036.8247 EELEC = -485286.7293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 188146.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318172.5061 EKtot = 77982.8572 EPtot = -396155.3633 BOND = 1405.6967 ANGLE = 3689.1645 DIHED = 5413.0686 1-4 NB = 1795.8335 1-4 EEL = 24382.3431 VDWAALS = 52352.4756 EELEC = -485193.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 188147.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318172.0809 EKtot = 78123.5258 EPtot = -396295.6067 BOND = 1415.7262 ANGLE = 3728.8504 DIHED = 5372.3126 1-4 NB = 1794.6634 1-4 EEL = 24363.0595 VDWAALS = 52215.3476 EELEC = -485185.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 188148.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318171.9764 EKtot = 78227.4663 EPtot = -396399.4427 BOND = 1419.3146 ANGLE = 3684.5315 DIHED = 5404.6292 1-4 NB = 1765.9769 1-4 EEL = 24370.4578 VDWAALS = 52913.7787 EELEC = -485958.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 188149.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318171.4844 EKtot = 78092.5873 EPtot = -396264.0717 BOND = 1394.3403 ANGLE = 3756.0684 DIHED = 5420.1336 1-4 NB = 1763.6755 1-4 EEL = 24353.4072 VDWAALS = 52603.4190 EELEC = -485555.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 188150.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318171.4141 EKtot = 78082.4167 EPtot = -396253.8308 BOND = 1376.7654 ANGLE = 3702.9304 DIHED = 5412.8288 1-4 NB = 1807.7557 1-4 EEL = 24416.8099 VDWAALS = 52629.0664 EELEC = -485599.9873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 188151.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318173.6870 EKtot = 78262.2459 EPtot = -396435.9329 BOND = 1387.7615 ANGLE = 3689.3547 DIHED = 5382.4976 1-4 NB = 1789.3846 1-4 EEL = 24352.4344 VDWAALS = 52315.1525 EELEC = -485352.5181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 188152.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318171.5586 EKtot = 78247.2616 EPtot = -396418.8201 BOND = 1381.0681 ANGLE = 3679.6724 DIHED = 5369.5713 1-4 NB = 1833.3925 1-4 EEL = 24430.5754 VDWAALS = 52238.1458 EELEC = -485351.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 188153.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318171.6701 EKtot = 77966.7198 EPtot = -396138.3899 BOND = 1371.2188 ANGLE = 3684.9652 DIHED = 5401.0579 1-4 NB = 1820.8833 1-4 EEL = 24384.5146 VDWAALS = 52311.6468 EELEC = -485112.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 188154.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318170.6657 EKtot = 77873.1543 EPtot = -396043.8201 BOND = 1378.2705 ANGLE = 3758.5808 DIHED = 5396.9109 1-4 NB = 1788.0271 1-4 EEL = 24361.7658 VDWAALS = 52797.0097 EELEC = -485524.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 188155.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318171.1447 EKtot = 78066.9607 EPtot = -396238.1053 BOND = 1415.4523 ANGLE = 3648.7332 DIHED = 5364.6813 1-4 NB = 1783.7043 1-4 EEL = 24425.7604 VDWAALS = 52567.0219 EELEC = -485443.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 188156.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318170.9902 EKtot = 78070.8066 EPtot = -396241.7968 BOND = 1298.5127 ANGLE = 3650.1410 DIHED = 5433.5750 1-4 NB = 1828.7420 1-4 EEL = 24388.7444 VDWAALS = 52423.8330 EELEC = -485265.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 188157.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318170.6885 EKtot = 78238.7921 EPtot = -396409.4807 BOND = 1387.3832 ANGLE = 3665.7424 DIHED = 5434.5955 1-4 NB = 1761.2787 1-4 EEL = 24311.8381 VDWAALS = 52841.2430 EELEC = -485811.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 188158.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318169.3405 EKtot = 78104.0606 EPtot = -396273.4011 BOND = 1405.7251 ANGLE = 3699.8135 DIHED = 5392.8240 1-4 NB = 1781.5417 1-4 EEL = 24408.2048 VDWAALS = 52985.1531 EELEC = -485946.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 188159.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318170.4139 EKtot = 78038.7284 EPtot = -396209.1423 BOND = 1308.7576 ANGLE = 3655.8456 DIHED = 5402.0723 1-4 NB = 1796.7532 1-4 EEL = 24411.3956 VDWAALS = 52433.1580 EELEC = -485217.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 188160.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318171.0437 EKtot = 78010.2853 EPtot = -396181.3289 BOND = 1364.7117 ANGLE = 3615.8807 DIHED = 5382.0741 1-4 NB = 1818.7262 1-4 EEL = 24466.8593 VDWAALS = 52501.6844 EELEC = -485331.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 188161.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318172.8231 EKtot = 77765.6473 EPtot = -395938.4703 BOND = 1336.8968 ANGLE = 3705.0595 DIHED = 5464.5626 1-4 NB = 1786.3025 1-4 EEL = 24378.8708 VDWAALS = 52020.3075 EELEC = -484630.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 188162.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318171.0923 EKtot = 77989.3246 EPtot = -396160.4169 BOND = 1406.1308 ANGLE = 3749.6536 DIHED = 5403.5130 1-4 NB = 1788.2482 1-4 EEL = 24371.2727 VDWAALS = 52510.0556 EELEC = -485389.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 188163.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318170.3344 EKtot = 78022.6693 EPtot = -396193.0037 BOND = 1395.0662 ANGLE = 3745.4242 DIHED = 5416.4314 1-4 NB = 1790.1519 1-4 EEL = 24367.5514 VDWAALS = 52781.8144 EELEC = -485689.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 188164.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318171.1841 EKtot = 77810.7536 EPtot = -395981.9377 BOND = 1357.2248 ANGLE = 3771.4091 DIHED = 5377.5804 1-4 NB = 1781.4553 1-4 EEL = 24316.1687 VDWAALS = 52930.2188 EELEC = -485515.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 188165.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318171.8319 EKtot = 77990.6962 EPtot = -396162.5280 BOND = 1380.8768 ANGLE = 3695.2899 DIHED = 5385.5398 1-4 NB = 1800.8723 1-4 EEL = 24363.2155 VDWAALS = 52295.9920 EELEC = -485084.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 188166.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318172.1675 EKtot = 78407.9510 EPtot = -396580.1186 BOND = 1370.4346 ANGLE = 3760.2620 DIHED = 5401.5702 1-4 NB = 1784.8475 1-4 EEL = 24347.5847 VDWAALS = 52764.6877 EELEC = -486009.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 188167.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318172.6030 EKtot = 78263.5488 EPtot = -396436.1518 BOND = 1427.4702 ANGLE = 3692.3249 DIHED = 5391.3256 1-4 NB = 1784.1008 1-4 EEL = 24394.9830 VDWAALS = 52358.2383 EELEC = -485484.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 188168.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318173.0281 EKtot = 77985.8719 EPtot = -396158.9001 BOND = 1385.5570 ANGLE = 3792.0565 DIHED = 5375.5719 1-4 NB = 1783.8441 1-4 EEL = 24383.8247 VDWAALS = 52459.5098 EELEC = -485339.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 188169.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318171.1226 EKtot = 78067.2063 EPtot = -396238.3289 BOND = 1372.6186 ANGLE = 3734.2535 DIHED = 5408.7791 1-4 NB = 1770.1087 1-4 EEL = 24322.9585 VDWAALS = 52421.9194 EELEC = -485268.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 188170.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318171.0662 EKtot = 77794.3357 EPtot = -395965.4019 BOND = 1415.4830 ANGLE = 3664.7005 DIHED = 5435.8828 1-4 NB = 1801.6086 1-4 EEL = 24372.1580 VDWAALS = 52470.1494 EELEC = -485125.3841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 188171.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318171.8966 EKtot = 78083.7142 EPtot = -396255.6109 BOND = 1397.3540 ANGLE = 3678.2305 DIHED = 5406.7354 1-4 NB = 1801.4480 1-4 EEL = 24396.1046 VDWAALS = 52397.4928 EELEC = -485332.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 188172.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318171.7899 EKtot = 77892.2048 EPtot = -396063.9947 BOND = 1453.9490 ANGLE = 3700.3801 DIHED = 5387.6485 1-4 NB = 1740.3972 1-4 EEL = 24305.7271 VDWAALS = 52686.5593 EELEC = -485338.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 188173.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318170.7311 EKtot = 78210.5551 EPtot = -396381.2861 BOND = 1433.2478 ANGLE = 3754.0118 DIHED = 5412.3271 1-4 NB = 1772.8778 1-4 EEL = 24348.0052 VDWAALS = 52947.3597 EELEC = -486049.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 188174.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318173.2419 EKtot = 78128.5810 EPtot = -396301.8229 BOND = 1348.2087 ANGLE = 3666.1470 DIHED = 5363.2716 1-4 NB = 1819.5272 1-4 EEL = 24384.8316 VDWAALS = 52432.3522 EELEC = -485316.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 188175.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318173.2306 EKtot = 78231.0166 EPtot = -396404.2471 BOND = 1416.0987 ANGLE = 3649.9171 DIHED = 5373.8202 1-4 NB = 1790.6449 1-4 EEL = 24356.6100 VDWAALS = 52793.8577 EELEC = -485785.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 188176.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318172.2971 EKtot = 78526.3433 EPtot = -396698.6405 BOND = 1453.6047 ANGLE = 3654.0132 DIHED = 5387.3091 1-4 NB = 1799.8651 1-4 EEL = 24370.6116 VDWAALS = 52683.2413 EELEC = -486047.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 188177.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318171.1870 EKtot = 78047.6073 EPtot = -396218.7943 BOND = 1420.2434 ANGLE = 3695.5445 DIHED = 5389.8981 1-4 NB = 1761.9653 1-4 EEL = 24339.2510 VDWAALS = 52276.0745 EELEC = -485101.7711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 188178.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318172.2095 EKtot = 77878.2750 EPtot = -396050.4845 BOND = 1404.5708 ANGLE = 3693.6320 DIHED = 5375.0080 1-4 NB = 1754.8369 1-4 EEL = 24353.1748 VDWAALS = 52306.4554 EELEC = -484938.1623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 188179.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -318171.0150 EKtot = 77665.9535 EPtot = -395836.9684 BOND = 1369.4018 ANGLE = 3741.2913 DIHED = 5405.6152 1-4 NB = 1775.0203 1-4 EEL = 24338.3655 VDWAALS = 52617.9701 EELEC = -485084.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 188180.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318172.8651 EKtot = 77972.2641 EPtot = -396145.1293 BOND = 1404.3121 ANGLE = 3705.9384 DIHED = 5410.0447 1-4 NB = 1781.4663 1-4 EEL = 24320.9375 VDWAALS = 51776.1466 EELEC = -484543.9748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 188181.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318171.4022 EKtot = 78142.4094 EPtot = -396313.8117 BOND = 1454.7052 ANGLE = 3670.7148 DIHED = 5417.4484 1-4 NB = 1808.2233 1-4 EEL = 24376.3483 VDWAALS = 52743.6134 EELEC = -485784.8651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 188182.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318170.9801 EKtot = 77956.6754 EPtot = -396127.6554 BOND = 1409.1762 ANGLE = 3657.8584 DIHED = 5356.8312 1-4 NB = 1804.7419 1-4 EEL = 24406.4760 VDWAALS = 52221.1806 EELEC = -484983.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 188183.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318171.3917 EKtot = 77910.5355 EPtot = -396081.9272 BOND = 1360.7121 ANGLE = 3641.2336 DIHED = 5414.1876 1-4 NB = 1786.9813 1-4 EEL = 24417.3184 VDWAALS = 52834.9095 EELEC = -485537.2696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 188184.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.1292 EKtot = 78054.1883 EPtot = -396226.3175 BOND = 1408.6649 ANGLE = 3658.2232 DIHED = 5384.7159 1-4 NB = 1778.2289 1-4 EEL = 24349.8882 VDWAALS = 52445.4773 EELEC = -485251.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 188185.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318171.8948 EKtot = 78135.0934 EPtot = -396306.9882 BOND = 1360.1699 ANGLE = 3690.7596 DIHED = 5440.4337 1-4 NB = 1800.7303 1-4 EEL = 24381.3531 VDWAALS = 52682.9928 EELEC = -485663.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 188186.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318170.8707 EKtot = 78053.4439 EPtot = -396224.3146 BOND = 1396.6147 ANGLE = 3651.4378 DIHED = 5387.6725 1-4 NB = 1815.5770 1-4 EEL = 24388.5156 VDWAALS = 52725.2820 EELEC = -485589.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 188187.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318172.0979 EKtot = 78289.1795 EPtot = -396461.2774 BOND = 1405.2888 ANGLE = 3663.0627 DIHED = 5368.7908 1-4 NB = 1773.3540 1-4 EEL = 24275.9185 VDWAALS = 52583.2590 EELEC = -485530.9512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 188188.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318171.9496 EKtot = 78245.7283 EPtot = -396417.6778 BOND = 1367.0216 ANGLE = 3649.9357 DIHED = 5400.5720 1-4 NB = 1810.5922 1-4 EEL = 24368.8472 VDWAALS = 52013.6502 EELEC = -485028.2967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 188189.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318170.9912 EKtot = 78118.2467 EPtot = -396289.2379 BOND = 1448.0771 ANGLE = 3691.1999 DIHED = 5365.3186 1-4 NB = 1791.9348 1-4 EEL = 24327.4589 VDWAALS = 52063.0545 EELEC = -484976.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 188190.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318170.6625 EKtot = 78111.9891 EPtot = -396282.6516 BOND = 1354.0061 ANGLE = 3756.3709 DIHED = 5363.6373 1-4 NB = 1779.8708 1-4 EEL = 24367.7605 VDWAALS = 52476.4082 EELEC = -485380.7054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 188191.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318172.7480 EKtot = 78120.0440 EPtot = -396292.7919 BOND = 1334.8662 ANGLE = 3615.8704 DIHED = 5446.6024 1-4 NB = 1776.7815 1-4 EEL = 24393.2736 VDWAALS = 52277.6096 EELEC = -485137.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 188192.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.0763 EKtot = 78117.1057 EPtot = -396289.1819 BOND = 1381.7484 ANGLE = 3612.6987 DIHED = 5375.0043 1-4 NB = 1832.7018 1-4 EEL = 24434.3913 VDWAALS = 52128.6414 EELEC = -485054.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 188193.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318171.7324 EKtot = 78075.0342 EPtot = -396246.7667 BOND = 1374.6139 ANGLE = 3681.5772 DIHED = 5420.1635 1-4 NB = 1786.8375 1-4 EEL = 24404.5543 VDWAALS = 52242.3503 EELEC = -485156.8633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 188194.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318171.6576 EKtot = 78153.7554 EPtot = -396325.4129 BOND = 1381.4067 ANGLE = 3710.8633 DIHED = 5409.8140 1-4 NB = 1778.4864 1-4 EEL = 24339.7147 VDWAALS = 52579.2764 EELEC = -485524.9744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 188195.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318171.4375 EKtot = 78063.9098 EPtot = -396235.3473 BOND = 1377.4043 ANGLE = 3724.3172 DIHED = 5394.4140 1-4 NB = 1813.1325 1-4 EEL = 24398.0445 VDWAALS = 52896.4648 EELEC = -485839.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 188196.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318171.3462 EKtot = 77835.3636 EPtot = -396006.7098 BOND = 1415.4459 ANGLE = 3741.3308 DIHED = 5356.5269 1-4 NB = 1789.5079 1-4 EEL = 24355.7458 VDWAALS = 52105.3666 EELEC = -484770.6338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 188197.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318172.7131 EKtot = 78276.4310 EPtot = -396449.1441 BOND = 1390.2855 ANGLE = 3759.6545 DIHED = 5394.3276 1-4 NB = 1783.4790 1-4 EEL = 24339.8631 VDWAALS = 52769.2371 EELEC = -485885.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 188198.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318172.4595 EKtot = 78093.0031 EPtot = -396265.4626 BOND = 1385.9110 ANGLE = 3793.5699 DIHED = 5397.3485 1-4 NB = 1797.0430 1-4 EEL = 24283.3972 VDWAALS = 52909.5722 EELEC = -485832.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 188199.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318170.7892 EKtot = 78138.9365 EPtot = -396309.7257 BOND = 1424.8171 ANGLE = 3740.5658 DIHED = 5389.0138 1-4 NB = 1771.3025 1-4 EEL = 24365.6937 VDWAALS = 52502.6677 EELEC = -485503.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 188200.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318171.3003 EKtot = 77770.9220 EPtot = -395942.2223 BOND = 1364.4171 ANGLE = 3760.0325 DIHED = 5436.8211 1-4 NB = 1836.8563 1-4 EEL = 24369.6381 VDWAALS = 52077.0930 EELEC = -484787.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 188201.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318171.0993 EKtot = 77891.2326 EPtot = -396062.3319 BOND = 1397.8117 ANGLE = 3743.3277 DIHED = 5379.0398 1-4 NB = 1777.1936 1-4 EEL = 24343.4053 VDWAALS = 52355.7199 EELEC = -485058.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 188202.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318172.8970 EKtot = 78374.1151 EPtot = -396547.0121 BOND = 1415.1315 ANGLE = 3665.8788 DIHED = 5346.8883 1-4 NB = 1794.0422 1-4 EEL = 24356.3838 VDWAALS = 52532.6177 EELEC = -485657.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 188203.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318171.5904 EKtot = 78226.2948 EPtot = -396397.8852 BOND = 1427.6112 ANGLE = 3635.1821 DIHED = 5390.1526 1-4 NB = 1799.5129 1-4 EEL = 24371.4037 VDWAALS = 52795.0195 EELEC = -485816.7672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 188204.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318170.9892 EKtot = 77799.7754 EPtot = -395970.7646 BOND = 1394.7701 ANGLE = 3672.4359 DIHED = 5418.7373 1-4 NB = 1791.9002 1-4 EEL = 24364.0320 VDWAALS = 51911.9597 EELEC = -484524.5999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2594E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 188205.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318169.6201 EKtot = 77996.3319 EPtot = -396165.9520 BOND = 1411.3245 ANGLE = 3704.0736 DIHED = 5341.7012 1-4 NB = 1761.3107 1-4 EEL = 24276.6027 VDWAALS = 52345.0514 EELEC = -485006.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 188206.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318170.6608 EKtot = 77739.5957 EPtot = -395910.2565 BOND = 1395.1641 ANGLE = 3707.6402 DIHED = 5323.0633 1-4 NB = 1772.7380 1-4 EEL = 24300.4340 VDWAALS = 52027.5780 EELEC = -484436.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 188207.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318169.9831 EKtot = 77812.1137 EPtot = -395982.0968 BOND = 1379.0061 ANGLE = 3664.4802 DIHED = 5370.4880 1-4 NB = 1781.8978 1-4 EEL = 24405.6571 VDWAALS = 52568.4680 EELEC = -485152.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 188208.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318169.1733 EKtot = 77992.9004 EPtot = -396162.0737 BOND = 1390.0825 ANGLE = 3749.2683 DIHED = 5364.8797 1-4 NB = 1778.4244 1-4 EEL = 24340.0166 VDWAALS = 52370.4217 EELEC = -485155.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 188209.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318172.0067 EKtot = 77899.2709 EPtot = -396071.2776 BOND = 1391.3335 ANGLE = 3708.2758 DIHED = 5358.6007 1-4 NB = 1801.3352 1-4 EEL = 24403.9574 VDWAALS = 52506.7181 EELEC = -485241.4982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 188210.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318170.7888 EKtot = 78183.6205 EPtot = -396354.4093 BOND = 1380.0601 ANGLE = 3671.1627 DIHED = 5363.2978 1-4 NB = 1782.1860 1-4 EEL = 24426.2550 VDWAALS = 52429.1633 EELEC = -485406.5342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 188211.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318171.9836 EKtot = 78472.2432 EPtot = -396644.2267 BOND = 1383.0673 ANGLE = 3745.3603 DIHED = 5351.1489 1-4 NB = 1804.6574 1-4 EEL = 24268.6757 VDWAALS = 52834.2529 EELEC = -486031.3893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 188212.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318170.9280 EKtot = 78298.2433 EPtot = -396469.1713 BOND = 1330.7231 ANGLE = 3686.5397 DIHED = 5360.0202 1-4 NB = 1796.5176 1-4 EEL = 24350.8315 VDWAALS = 52147.0569 EELEC = -485140.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 188213.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318170.8768 EKtot = 78116.0069 EPtot = -396286.8837 BOND = 1374.1121 ANGLE = 3753.6912 DIHED = 5395.1033 1-4 NB = 1814.3401 1-4 EEL = 24339.7464 VDWAALS = 52684.1872 EELEC = -485648.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 188214.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318172.0317 EKtot = 78342.1103 EPtot = -396514.1420 BOND = 1418.5313 ANGLE = 3692.8940 DIHED = 5413.2587 1-4 NB = 1785.1480 1-4 EEL = 24271.4860 VDWAALS = 52620.6828 EELEC = -485716.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 188215.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318172.7689 EKtot = 78138.1875 EPtot = -396310.9564 BOND = 1392.5980 ANGLE = 3630.3904 DIHED = 5424.0459 1-4 NB = 1806.1126 1-4 EEL = 24390.1492 VDWAALS = 52294.7422 EELEC = -485248.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 188216.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318171.9182 EKtot = 77984.2901 EPtot = -396156.2083 BOND = 1376.1752 ANGLE = 3702.2140 DIHED = 5381.9596 1-4 NB = 1806.3269 1-4 EEL = 24256.7265 VDWAALS = 52303.4749 EELEC = -484983.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 188217.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318171.3104 EKtot = 78074.0787 EPtot = -396245.3891 BOND = 1349.9590 ANGLE = 3656.8837 DIHED = 5359.5710 1-4 NB = 1806.3051 1-4 EEL = 24397.8632 VDWAALS = 52317.9332 EELEC = -485133.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 188218.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318170.3896 EKtot = 78060.0787 EPtot = -396230.4683 BOND = 1410.2670 ANGLE = 3739.8027 DIHED = 5389.4140 1-4 NB = 1764.7506 1-4 EEL = 24282.5607 VDWAALS = 52029.6647 EELEC = -484846.9280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 188219.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318170.8881 EKtot = 77935.5663 EPtot = -396106.4544 BOND = 1326.2303 ANGLE = 3680.3116 DIHED = 5426.1232 1-4 NB = 1796.8732 1-4 EEL = 24429.2057 VDWAALS = 52369.1854 EELEC = -485134.3838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 188220.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318171.1506 EKtot = 77758.2222 EPtot = -395929.3728 BOND = 1386.4737 ANGLE = 3710.9032 DIHED = 5384.4851 1-4 NB = 1794.5530 1-4 EEL = 24306.1413 VDWAALS = 52225.9395 EELEC = -484737.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 188221.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318171.5770 EKtot = 77775.8087 EPtot = -395947.3857 BOND = 1403.4790 ANGLE = 3665.8101 DIHED = 5362.6240 1-4 NB = 1813.9646 1-4 EEL = 24387.9096 VDWAALS = 52419.9976 EELEC = -485001.1706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 188222.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318170.9244 EKtot = 77765.1513 EPtot = -395936.0757 BOND = 1402.3128 ANGLE = 3644.2160 DIHED = 5388.5351 1-4 NB = 1780.7836 1-4 EEL = 24317.7481 VDWAALS = 52065.5546 EELEC = -484535.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 188223.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318171.4163 EKtot = 78063.1560 EPtot = -396234.5723 BOND = 1404.0321 ANGLE = 3709.3802 DIHED = 5414.0936 1-4 NB = 1807.1610 1-4 EEL = 24371.5805 VDWAALS = 52493.4711 EELEC = -485434.2910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 188224.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318171.0022 EKtot = 77958.0068 EPtot = -396129.0090 BOND = 1419.2647 ANGLE = 3720.7005 DIHED = 5379.5673 1-4 NB = 1805.1556 1-4 EEL = 24333.7782 VDWAALS = 52303.9579 EELEC = -485091.4331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 188225.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318170.9232 EKtot = 78167.2492 EPtot = -396338.1724 BOND = 1436.5298 ANGLE = 3713.2181 DIHED = 5400.8904 1-4 NB = 1810.0323 1-4 EEL = 24300.3655 VDWAALS = 52852.8814 EELEC = -485852.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 188226.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318172.6121 EKtot = 78058.6446 EPtot = -396231.2567 BOND = 1380.1710 ANGLE = 3669.5667 DIHED = 5415.8303 1-4 NB = 1798.0892 1-4 EEL = 24348.8376 VDWAALS = 52860.0375 EELEC = -485703.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 188227.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318169.1838 EKtot = 77722.4369 EPtot = -395891.6207 BOND = 1442.0163 ANGLE = 3663.9548 DIHED = 5424.3335 1-4 NB = 1799.2825 1-4 EEL = 24341.7556 VDWAALS = 52877.4973 EELEC = -485440.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 188228.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318171.3109 EKtot = 78073.0849 EPtot = -396244.3958 BOND = 1408.9742 ANGLE = 3713.4219 DIHED = 5434.0243 1-4 NB = 1790.4872 1-4 EEL = 24293.0979 VDWAALS = 52302.2427 EELEC = -485186.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 188229.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318171.3167 EKtot = 78040.4072 EPtot = -396211.7239 BOND = 1331.1202 ANGLE = 3749.1695 DIHED = 5373.1714 1-4 NB = 1784.1257 1-4 EEL = 24376.9880 VDWAALS = 52419.5984 EELEC = -485245.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 188230.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318170.6336 EKtot = 77870.8015 EPtot = -396041.4351 BOND = 1448.9044 ANGLE = 3773.8459 DIHED = 5382.5738 1-4 NB = 1758.0075 1-4 EEL = 24205.5074 VDWAALS = 52616.6479 EELEC = -485226.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 188231.000 TEMP(K) = 299.17 PRESS = 0.0 Etot = -318170.2996 EKtot = 77482.9690 EPtot = -395653.2687 BOND = 1443.1127 ANGLE = 3736.2247 DIHED = 5446.0688 1-4 NB = 1768.4939 1-4 EEL = 24254.9627 VDWAALS = 52129.2152 EELEC = -484431.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 188232.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318172.9406 EKtot = 78046.6353 EPtot = -396219.5759 BOND = 1403.5875 ANGLE = 3697.0437 DIHED = 5384.5300 1-4 NB = 1790.4903 1-4 EEL = 24339.8650 VDWAALS = 52253.5617 EELEC = -485088.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 188233.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318171.6979 EKtot = 78192.9234 EPtot = -396364.6213 BOND = 1408.7014 ANGLE = 3720.1348 DIHED = 5377.0441 1-4 NB = 1799.9772 1-4 EEL = 24366.4721 VDWAALS = 52554.1300 EELEC = -485591.0808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 188234.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318173.3036 EKtot = 78460.4457 EPtot = -396633.7493 BOND = 1385.2511 ANGLE = 3645.2738 DIHED = 5342.6421 1-4 NB = 1807.8718 1-4 EEL = 24403.6705 VDWAALS = 52524.8889 EELEC = -485743.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 188235.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318171.9985 EKtot = 78137.9548 EPtot = -396309.9534 BOND = 1355.9645 ANGLE = 3732.1691 DIHED = 5384.0542 1-4 NB = 1789.2132 1-4 EEL = 24334.5402 VDWAALS = 52696.2671 EELEC = -485602.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 188236.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318170.4838 EKtot = 78268.9333 EPtot = -396439.4171 BOND = 1332.4875 ANGLE = 3764.4928 DIHED = 5365.9773 1-4 NB = 1793.9987 1-4 EEL = 24380.5560 VDWAALS = 52791.8661 EELEC = -485868.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 188237.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318170.9991 EKtot = 78265.4109 EPtot = -396436.4100 BOND = 1417.8568 ANGLE = 3742.2064 DIHED = 5356.2238 1-4 NB = 1778.4889 1-4 EEL = 24346.5766 VDWAALS = 52413.6278 EELEC = -485491.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 188238.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318172.7632 EKtot = 78204.1160 EPtot = -396376.8792 BOND = 1314.5357 ANGLE = 3770.3438 DIHED = 5389.9365 1-4 NB = 1826.9782 1-4 EEL = 24330.1026 VDWAALS = 52603.9255 EELEC = -485612.7015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 188239.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318170.9368 EKtot = 78153.2934 EPtot = -396324.2302 BOND = 1408.5200 ANGLE = 3731.1485 DIHED = 5426.3486 1-4 NB = 1789.1807 1-4 EEL = 24375.8457 VDWAALS = 52330.9401 EELEC = -485386.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 188240.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318171.1100 EKtot = 77943.9059 EPtot = -396115.0159 BOND = 1412.6460 ANGLE = 3670.1513 DIHED = 5395.3389 1-4 NB = 1780.6121 1-4 EEL = 24355.4625 VDWAALS = 52061.4356 EELEC = -484790.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 188241.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318170.3032 EKtot = 77961.9102 EPtot = -396132.2134 BOND = 1353.6841 ANGLE = 3679.9751 DIHED = 5424.1370 1-4 NB = 1798.7263 1-4 EEL = 24366.9542 VDWAALS = 52388.1661 EELEC = -485143.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 188242.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318174.0232 EKtot = 78306.4622 EPtot = -396480.4854 BOND = 1362.3578 ANGLE = 3594.1535 DIHED = 5400.2296 1-4 NB = 1789.9273 1-4 EEL = 24476.7885 VDWAALS = 52837.5153 EELEC = -485941.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 188243.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318171.8075 EKtot = 78120.7247 EPtot = -396292.5322 BOND = 1405.3897 ANGLE = 3710.1044 DIHED = 5361.0640 1-4 NB = 1769.4386 1-4 EEL = 24319.6128 VDWAALS = 52350.3624 EELEC = -485208.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 188244.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318169.8466 EKtot = 78240.1567 EPtot = -396410.0033 BOND = 1395.9797 ANGLE = 3665.5467 DIHED = 5380.5749 1-4 NB = 1790.3000 1-4 EEL = 24384.8093 VDWAALS = 52443.2976 EELEC = -485470.5115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 188245.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318172.2106 EKtot = 78062.2504 EPtot = -396234.4610 BOND = 1356.0297 ANGLE = 3683.8502 DIHED = 5417.6877 1-4 NB = 1816.4959 1-4 EEL = 24367.6390 VDWAALS = 52244.7909 EELEC = -485120.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 188246.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318171.2365 EKtot = 78081.8236 EPtot = -396253.0601 BOND = 1420.7453 ANGLE = 3628.3403 DIHED = 5405.7317 1-4 NB = 1774.7802 1-4 EEL = 24348.7832 VDWAALS = 52139.7894 EELEC = -484971.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 188247.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318171.1141 EKtot = 78131.0509 EPtot = -396302.1650 BOND = 1364.4162 ANGLE = 3759.6677 DIHED = 5407.8520 1-4 NB = 1797.8597 1-4 EEL = 24313.7693 VDWAALS = 53097.8665 EELEC = -486043.5964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 188248.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318171.7937 EKtot = 78000.0230 EPtot = -396171.8167 BOND = 1347.8455 ANGLE = 3703.5638 DIHED = 5366.8875 1-4 NB = 1777.1108 1-4 EEL = 24288.8084 VDWAALS = 51991.9641 EELEC = -484647.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 188249.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318172.0915 EKtot = 77981.6092 EPtot = -396153.7007 BOND = 1392.2929 ANGLE = 3737.0291 DIHED = 5426.8139 1-4 NB = 1795.6976 1-4 EEL = 24413.9784 VDWAALS = 52194.5291 EELEC = -485114.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 188250.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318173.0340 EKtot = 77927.0810 EPtot = -396100.1150 BOND = 1352.2548 ANGLE = 3687.5058 DIHED = 5373.2305 1-4 NB = 1782.0239 1-4 EEL = 24334.1319 VDWAALS = 52508.6293 EELEC = -485137.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 188251.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318173.5236 EKtot = 78373.4208 EPtot = -396546.9444 BOND = 1320.5694 ANGLE = 3696.5831 DIHED = 5384.4396 1-4 NB = 1807.8058 1-4 EEL = 24389.8860 VDWAALS = 52131.4394 EELEC = -485277.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 188252.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318170.9702 EKtot = 77920.9438 EPtot = -396091.9140 BOND = 1364.1300 ANGLE = 3730.3721 DIHED = 5352.9677 1-4 NB = 1794.2887 1-4 EEL = 24323.1119 VDWAALS = 51786.4278 EELEC = -484443.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 188253.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318171.1879 EKtot = 78089.5955 EPtot = -396260.7834 BOND = 1426.3326 ANGLE = 3690.4092 DIHED = 5341.8693 1-4 NB = 1787.7350 1-4 EEL = 24293.4029 VDWAALS = 52485.9646 EELEC = -485286.4970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 188254.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318171.4252 EKtot = 78173.3393 EPtot = -396344.7645 BOND = 1401.3308 ANGLE = 3663.0249 DIHED = 5392.5301 1-4 NB = 1757.9892 1-4 EEL = 24386.7800 VDWAALS = 52179.0623 EELEC = -485125.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 188255.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318171.2746 EKtot = 78118.3430 EPtot = -396289.6176 BOND = 1355.4207 ANGLE = 3658.6740 DIHED = 5391.5374 1-4 NB = 1805.2575 1-4 EEL = 24404.4342 VDWAALS = 52230.4214 EELEC = -485135.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 188256.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318171.4177 EKtot = 78114.6927 EPtot = -396286.1104 BOND = 1335.0764 ANGLE = 3746.3007 DIHED = 5372.3460 1-4 NB = 1789.3766 1-4 EEL = 24341.3081 VDWAALS = 52748.2228 EELEC = -485618.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 188257.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318174.3117 EKtot = 78448.7504 EPtot = -396623.0621 BOND = 1374.3270 ANGLE = 3604.7095 DIHED = 5414.0945 1-4 NB = 1781.1316 1-4 EEL = 24336.0867 VDWAALS = 52781.2348 EELEC = -485914.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 188258.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318172.0760 EKtot = 77904.1827 EPtot = -396076.2586 BOND = 1339.4834 ANGLE = 3733.9583 DIHED = 5375.2166 1-4 NB = 1789.6378 1-4 EEL = 24387.2824 VDWAALS = 52361.7070 EELEC = -485063.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 188259.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318171.3311 EKtot = 78109.9186 EPtot = -396281.2497 BOND = 1376.4549 ANGLE = 3670.5685 DIHED = 5392.1986 1-4 NB = 1801.8443 1-4 EEL = 24396.6127 VDWAALS = 52977.3307 EELEC = -485896.2594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 188260.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318171.1773 EKtot = 78010.0386 EPtot = -396181.2159 BOND = 1371.9175 ANGLE = 3683.4870 DIHED = 5375.7053 1-4 NB = 1796.4700 1-4 EEL = 24365.2768 VDWAALS = 52551.5667 EELEC = -485325.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 188261.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318171.2890 EKtot = 77943.6336 EPtot = -396114.9227 BOND = 1421.9418 ANGLE = 3684.7321 DIHED = 5378.7736 1-4 NB = 1756.9511 1-4 EEL = 24308.5314 VDWAALS = 52594.5869 EELEC = -485260.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3146E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 188262.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318170.3654 EKtot = 77885.3332 EPtot = -396055.6986 BOND = 1422.5285 ANGLE = 3642.8287 DIHED = 5365.4734 1-4 NB = 1763.2648 1-4 EEL = 24320.1667 VDWAALS = 52270.1907 EELEC = -484840.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 188263.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318171.6779 EKtot = 78029.0712 EPtot = -396200.7491 BOND = 1339.2837 ANGLE = 3605.3175 DIHED = 5392.5627 1-4 NB = 1780.9683 1-4 EEL = 24340.5755 VDWAALS = 52984.3332 EELEC = -485643.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 188264.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318171.7106 EKtot = 78126.2466 EPtot = -396297.9573 BOND = 1395.8466 ANGLE = 3687.7009 DIHED = 5360.9760 1-4 NB = 1810.9441 1-4 EEL = 24353.0867 VDWAALS = 52873.9138 EELEC = -485780.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 188265.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318171.8163 EKtot = 78283.7765 EPtot = -396455.5928 BOND = 1379.4191 ANGLE = 3644.0872 DIHED = 5385.3692 1-4 NB = 1772.0505 1-4 EEL = 24310.8523 VDWAALS = 52365.2360 EELEC = -485312.6071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 188266.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318171.2115 EKtot = 77987.4957 EPtot = -396158.7072 BOND = 1408.6829 ANGLE = 3678.1235 DIHED = 5398.4615 1-4 NB = 1784.9908 1-4 EEL = 24341.9765 VDWAALS = 52037.5394 EELEC = -484808.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 188267.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318170.7763 EKtot = 78254.4672 EPtot = -396425.2434 BOND = 1349.9017 ANGLE = 3711.4583 DIHED = 5367.3172 1-4 NB = 1805.7099 1-4 EEL = 24310.0884 VDWAALS = 52496.4148 EELEC = -485466.1337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 188268.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318169.9855 EKtot = 78119.5791 EPtot = -396289.5647 BOND = 1398.8365 ANGLE = 3677.6537 DIHED = 5389.9955 1-4 NB = 1751.3147 1-4 EEL = 24351.3593 VDWAALS = 52324.6808 EELEC = -485183.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 188269.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318170.1887 EKtot = 77992.1934 EPtot = -396162.3822 BOND = 1439.0851 ANGLE = 3689.5978 DIHED = 5398.5584 1-4 NB = 1758.3929 1-4 EEL = 24337.0194 VDWAALS = 52266.6862 EELEC = -485051.7220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 188270.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318172.2309 EKtot = 78304.8024 EPtot = -396477.0334 BOND = 1384.9532 ANGLE = 3714.1941 DIHED = 5391.5986 1-4 NB = 1807.2059 1-4 EEL = 24343.5787 VDWAALS = 53038.6881 EELEC = -486157.2520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 188271.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318172.1019 EKtot = 78296.4347 EPtot = -396468.5367 BOND = 1380.7061 ANGLE = 3718.1419 DIHED = 5396.6440 1-4 NB = 1792.7908 1-4 EEL = 24397.5548 VDWAALS = 52653.4626 EELEC = -485807.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 188272.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318171.2570 EKtot = 77921.1804 EPtot = -396092.4374 BOND = 1383.3133 ANGLE = 3724.6005 DIHED = 5409.5651 1-4 NB = 1800.6493 1-4 EEL = 24277.1810 VDWAALS = 51790.4276 EELEC = -484478.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 188273.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318171.5149 EKtot = 78282.5535 EPtot = -396454.0684 BOND = 1342.2184 ANGLE = 3616.5955 DIHED = 5352.1184 1-4 NB = 1825.8016 1-4 EEL = 24382.2109 VDWAALS = 52258.5367 EELEC = -485231.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 188274.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318171.7535 EKtot = 78208.8425 EPtot = -396380.5960 BOND = 1364.5819 ANGLE = 3634.7330 DIHED = 5364.2864 1-4 NB = 1790.8114 1-4 EEL = 24275.3824 VDWAALS = 52628.3889 EELEC = -485438.7799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 188275.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318170.4214 EKtot = 78214.5161 EPtot = -396384.9374 BOND = 1366.9268 ANGLE = 3684.2804 DIHED = 5416.8236 1-4 NB = 1801.1361 1-4 EEL = 24312.7505 VDWAALS = 52526.7268 EELEC = -485493.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 188276.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318170.5965 EKtot = 77749.7547 EPtot = -395920.3512 BOND = 1357.8286 ANGLE = 3729.5748 DIHED = 5367.1357 1-4 NB = 1812.9157 1-4 EEL = 24329.3046 VDWAALS = 51776.2524 EELEC = -484293.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6214E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 188277.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318172.8990 EKtot = 78039.3368 EPtot = -396212.2358 BOND = 1367.8849 ANGLE = 3711.2526 DIHED = 5404.8059 1-4 NB = 1812.2972 1-4 EEL = 24359.9004 VDWAALS = 52240.0506 EELEC = -485108.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 188278.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318171.1925 EKtot = 77989.0127 EPtot = -396160.2052 BOND = 1388.8739 ANGLE = 3726.5214 DIHED = 5407.9073 1-4 NB = 1807.4287 1-4 EEL = 24299.8213 VDWAALS = 52181.6605 EELEC = -484972.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 188279.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318170.7450 EKtot = 78114.2580 EPtot = -396285.0030 BOND = 1376.3389 ANGLE = 3720.1499 DIHED = 5376.1138 1-4 NB = 1789.1022 1-4 EEL = 24324.4371 VDWAALS = 52125.2065 EELEC = -484996.3514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 188280.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318170.2037 EKtot = 77994.3951 EPtot = -396164.5988 BOND = 1374.3579 ANGLE = 3670.5105 DIHED = 5366.7710 1-4 NB = 1809.3329 1-4 EEL = 24330.0129 VDWAALS = 53244.6825 EELEC = -485960.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 188281.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318170.2429 EKtot = 77752.0294 EPtot = -395922.2723 BOND = 1333.5056 ANGLE = 3776.8251 DIHED = 5386.7650 1-4 NB = 1798.3623 1-4 EEL = 24365.3869 VDWAALS = 52445.3231 EELEC = -485028.4403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 188282.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318171.4483 EKtot = 78412.5976 EPtot = -396584.0459 BOND = 1392.3373 ANGLE = 3670.3784 DIHED = 5406.2534 1-4 NB = 1765.3412 1-4 EEL = 24231.2146 VDWAALS = 52673.8102 EELEC = -485723.3809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 188283.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318170.2290 EKtot = 78276.8668 EPtot = -396447.0958 BOND = 1377.9418 ANGLE = 3673.7797 DIHED = 5411.0868 1-4 NB = 1812.3911 1-4 EEL = 24339.4885 VDWAALS = 52357.3883 EELEC = -485419.1720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 188284.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318172.2749 EKtot = 77997.5804 EPtot = -396169.8553 BOND = 1368.7018 ANGLE = 3733.9442 DIHED = 5403.2615 1-4 NB = 1753.4248 1-4 EEL = 24258.9843 VDWAALS = 52633.7068 EELEC = -485321.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 188285.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318171.8423 EKtot = 78073.4768 EPtot = -396245.3192 BOND = 1427.0671 ANGLE = 3775.9339 DIHED = 5372.0778 1-4 NB = 1775.1927 1-4 EEL = 24315.5270 VDWAALS = 52690.4352 EELEC = -485601.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 188286.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318171.5498 EKtot = 78180.2391 EPtot = -396351.7890 BOND = 1403.0436 ANGLE = 3775.7216 DIHED = 5403.1233 1-4 NB = 1757.5475 1-4 EEL = 24302.6143 VDWAALS = 52820.5745 EELEC = -485814.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 188287.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318169.5771 EKtot = 77892.5393 EPtot = -396062.1164 BOND = 1420.6545 ANGLE = 3740.9615 DIHED = 5422.2179 1-4 NB = 1794.7607 1-4 EEL = 24348.9515 VDWAALS = 52731.2655 EELEC = -485520.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 188288.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318172.0867 EKtot = 78401.5899 EPtot = -396573.6766 BOND = 1453.7364 ANGLE = 3679.1842 DIHED = 5404.4295 1-4 NB = 1770.4004 1-4 EEL = 24303.0415 VDWAALS = 52359.1836 EELEC = -485543.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 188289.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318169.5593 EKtot = 78190.9852 EPtot = -396360.5445 BOND = 1431.0440 ANGLE = 3758.2405 DIHED = 5369.0083 1-4 NB = 1819.9078 1-4 EEL = 24360.0121 VDWAALS = 52669.4986 EELEC = -485768.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 188290.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -318172.3920 EKtot = 77640.8991 EPtot = -395813.2911 BOND = 1423.1594 ANGLE = 3702.1028 DIHED = 5398.1128 1-4 NB = 1788.7453 1-4 EEL = 24337.8923 VDWAALS = 52202.5709 EELEC = -484665.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 188291.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318173.0949 EKtot = 78375.2220 EPtot = -396548.3169 BOND = 1381.8695 ANGLE = 3650.4680 DIHED = 5447.3151 1-4 NB = 1803.3218 1-4 EEL = 24416.5442 VDWAALS = 52250.1110 EELEC = -485497.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 188292.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318172.3331 EKtot = 77917.7776 EPtot = -396090.1107 BOND = 1381.7581 ANGLE = 3664.2374 DIHED = 5395.0704 1-4 NB = 1779.7822 1-4 EEL = 24400.7793 VDWAALS = 52971.3486 EELEC = -485683.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 188293.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318169.9623 EKtot = 77827.8228 EPtot = -395997.7852 BOND = 1422.0527 ANGLE = 3626.8717 DIHED = 5391.1023 1-4 NB = 1807.4309 1-4 EEL = 24375.5222 VDWAALS = 52049.9214 EELEC = -484670.6864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 188294.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318171.7352 EKtot = 77874.2237 EPtot = -396045.9589 BOND = 1365.7349 ANGLE = 3750.6190 DIHED = 5390.2300 1-4 NB = 1755.1879 1-4 EEL = 24359.6556 VDWAALS = 52021.4965 EELEC = -484688.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 188295.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318174.0487 EKtot = 78200.6158 EPtot = -396374.6646 BOND = 1439.1926 ANGLE = 3659.0101 DIHED = 5381.8535 1-4 NB = 1772.6052 1-4 EEL = 24324.3585 VDWAALS = 52524.3795 EELEC = -485476.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 188296.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318172.4709 EKtot = 77856.3307 EPtot = -396028.8016 BOND = 1459.6799 ANGLE = 3672.2900 DIHED = 5389.3781 1-4 NB = 1801.7882 1-4 EEL = 24446.9555 VDWAALS = 52132.6624 EELEC = -484931.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 188297.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318172.5342 EKtot = 78068.3821 EPtot = -396240.9163 BOND = 1393.1941 ANGLE = 3784.7375 DIHED = 5404.4258 1-4 NB = 1794.3976 1-4 EEL = 24351.0868 VDWAALS = 51809.3521 EELEC = -484778.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 188298.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318173.3695 EKtot = 77968.4404 EPtot = -396141.8098 BOND = 1408.8092 ANGLE = 3715.3667 DIHED = 5408.0612 1-4 NB = 1802.0113 1-4 EEL = 24380.6889 VDWAALS = 52267.7415 EELEC = -485124.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 188299.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318174.1662 EKtot = 78281.9227 EPtot = -396456.0889 BOND = 1386.2043 ANGLE = 3726.4772 DIHED = 5428.9373 1-4 NB = 1775.3665 1-4 EEL = 24362.6539 VDWAALS = 52102.2713 EELEC = -485237.9992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 188300.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318170.9412 EKtot = 77859.2154 EPtot = -396030.1566 BOND = 1397.7405 ANGLE = 3744.1671 DIHED = 5458.3702 1-4 NB = 1797.6523 1-4 EEL = 24338.4716 VDWAALS = 51887.8938 EELEC = -484654.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 188301.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318172.3486 EKtot = 78154.5827 EPtot = -396326.9312 BOND = 1374.8597 ANGLE = 3813.3828 DIHED = 5410.3285 1-4 NB = 1786.7945 1-4 EEL = 24394.0761 VDWAALS = 52343.9990 EELEC = -485450.3718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 188302.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318173.4026 EKtot = 78076.9059 EPtot = -396250.3085 BOND = 1411.2520 ANGLE = 3724.2352 DIHED = 5409.0126 1-4 NB = 1779.6043 1-4 EEL = 24390.8680 VDWAALS = 52109.2472 EELEC = -485074.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 188303.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318172.0428 EKtot = 78083.9189 EPtot = -396255.9617 BOND = 1364.5486 ANGLE = 3784.9981 DIHED = 5402.9887 1-4 NB = 1788.7914 1-4 EEL = 24351.8393 VDWAALS = 52574.0627 EELEC = -485523.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 188304.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318171.5725 EKtot = 78245.6621 EPtot = -396417.2346 BOND = 1434.2811 ANGLE = 3737.7217 DIHED = 5396.0487 1-4 NB = 1792.1509 1-4 EEL = 24378.5966 VDWAALS = 52022.9332 EELEC = -485178.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 188305.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318171.7979 EKtot = 78062.5437 EPtot = -396234.3416 BOND = 1464.6240 ANGLE = 3570.5164 DIHED = 5388.0204 1-4 NB = 1782.1010 1-4 EEL = 24411.6927 VDWAALS = 52687.7058 EELEC = -485539.0018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 188306.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318172.6382 EKtot = 78068.0342 EPtot = -396240.6724 BOND = 1387.7360 ANGLE = 3734.2983 DIHED = 5386.0200 1-4 NB = 1770.1249 1-4 EEL = 24329.0963 VDWAALS = 52335.2719 EELEC = -485183.2198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 188307.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318169.6496 EKtot = 77729.0150 EPtot = -395898.6646 BOND = 1382.4160 ANGLE = 3750.3081 DIHED = 5381.7068 1-4 NB = 1804.4748 1-4 EEL = 24387.5173 VDWAALS = 52552.7448 EELEC = -485157.8325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 188308.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318171.7264 EKtot = 78014.0593 EPtot = -396185.7857 BOND = 1414.2045 ANGLE = 3707.4473 DIHED = 5410.9560 1-4 NB = 1806.9540 1-4 EEL = 24441.7590 VDWAALS = 52458.9167 EELEC = -485426.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 188309.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318171.7132 EKtot = 78211.5205 EPtot = -396383.2338 BOND = 1394.9364 ANGLE = 3743.3985 DIHED = 5391.5744 1-4 NB = 1790.6723 1-4 EEL = 24331.2366 VDWAALS = 53128.4259 EELEC = -486163.4779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9246E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 188310.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318171.6764 EKtot = 77833.2101 EPtot = -396004.8865 BOND = 1418.6627 ANGLE = 3731.3833 DIHED = 5394.3961 1-4 NB = 1816.3434 1-4 EEL = 24397.5455 VDWAALS = 52890.1899 EELEC = -485653.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 188311.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318172.4043 EKtot = 78001.8457 EPtot = -396174.2500 BOND = 1413.6860 ANGLE = 3723.4949 DIHED = 5346.2761 1-4 NB = 1770.3502 1-4 EEL = 24391.2662 VDWAALS = 52740.4555 EELEC = -485559.7790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 188312.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318170.3291 EKtot = 78323.2282 EPtot = -396493.5573 BOND = 1396.1998 ANGLE = 3736.6565 DIHED = 5378.3350 1-4 NB = 1782.6660 1-4 EEL = 24406.3929 VDWAALS = 52551.0973 EELEC = -485744.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 188313.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318171.4973 EKtot = 78172.1151 EPtot = -396343.6124 BOND = 1395.6384 ANGLE = 3727.3692 DIHED = 5363.4932 1-4 NB = 1793.9342 1-4 EEL = 24466.7605 VDWAALS = 52465.0562 EELEC = -485555.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 188314.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.1721 EKtot = 78172.7239 EPtot = -396344.8960 BOND = 1418.9585 ANGLE = 3751.2987 DIHED = 5384.2485 1-4 NB = 1781.5561 1-4 EEL = 24354.1306 VDWAALS = 53120.4767 EELEC = -486155.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 188315.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318170.1352 EKtot = 78260.2034 EPtot = -396430.3386 BOND = 1400.4143 ANGLE = 3717.1610 DIHED = 5348.6852 1-4 NB = 1785.4587 1-4 EEL = 24416.7708 VDWAALS = 53281.1674 EELEC = -486379.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6653E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 188316.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318172.1974 EKtot = 78270.0777 EPtot = -396442.2751 BOND = 1387.4275 ANGLE = 3763.6510 DIHED = 5372.9841 1-4 NB = 1778.7372 1-4 EEL = 24402.9156 VDWAALS = 51819.7631 EELEC = -484967.7535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2942E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 188317.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318172.5255 EKtot = 78135.0230 EPtot = -396307.5485 BOND = 1374.9895 ANGLE = 3757.3070 DIHED = 5405.8690 1-4 NB = 1809.2908 1-4 EEL = 24416.5737 VDWAALS = 52609.4033 EELEC = -485680.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 188318.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318172.6595 EKtot = 78205.2437 EPtot = -396377.9033 BOND = 1411.4245 ANGLE = 3717.4153 DIHED = 5390.4048 1-4 NB = 1797.9898 1-4 EEL = 24364.9977 VDWAALS = 52511.4538 EELEC = -485571.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 188319.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318171.4092 EKtot = 78495.1237 EPtot = -396666.5329 BOND = 1459.1184 ANGLE = 3714.7417 DIHED = 5380.9719 1-4 NB = 1766.0197 1-4 EEL = 24323.4436 VDWAALS = 52813.2921 EELEC = -486124.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 188320.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318170.0538 EKtot = 78056.7448 EPtot = -396226.7986 BOND = 1413.3112 ANGLE = 3694.8951 DIHED = 5395.7432 1-4 NB = 1805.4677 1-4 EEL = 24395.3372 VDWAALS = 52371.8191 EELEC = -485303.3721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 188321.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318171.1453 EKtot = 77863.2886 EPtot = -396034.4339 BOND = 1404.9210 ANGLE = 3804.9327 DIHED = 5384.4421 1-4 NB = 1773.0572 1-4 EEL = 24356.6953 VDWAALS = 52758.4330 EELEC = -485516.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 188322.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318171.2309 EKtot = 78293.5813 EPtot = -396464.8122 BOND = 1424.2264 ANGLE = 3695.9283 DIHED = 5395.0891 1-4 NB = 1802.2335 1-4 EEL = 24391.5466 VDWAALS = 52217.2521 EELEC = -485391.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5262E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 188323.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318170.4823 EKtot = 78177.6279 EPtot = -396348.1102 BOND = 1442.1241 ANGLE = 3656.5914 DIHED = 5428.7432 1-4 NB = 1780.3374 1-4 EEL = 24385.1593 VDWAALS = 52773.1624 EELEC = -485814.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 188324.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318171.6558 EKtot = 78123.4293 EPtot = -396295.0851 BOND = 1402.5034 ANGLE = 3763.3084 DIHED = 5368.3363 1-4 NB = 1804.9802 1-4 EEL = 24434.9912 VDWAALS = 52647.0499 EELEC = -485716.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 188325.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318172.1748 EKtot = 78142.5759 EPtot = -396314.7507 BOND = 1442.0132 ANGLE = 3707.5176 DIHED = 5414.3672 1-4 NB = 1803.0927 1-4 EEL = 24332.5574 VDWAALS = 52240.7480 EELEC = -485255.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 188326.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318171.7273 EKtot = 78191.3676 EPtot = -396363.0949 BOND = 1386.6076 ANGLE = 3735.7495 DIHED = 5417.7991 1-4 NB = 1790.8918 1-4 EEL = 24367.1242 VDWAALS = 51990.7355 EELEC = -485052.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 188327.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318172.8453 EKtot = 78263.9511 EPtot = -396436.7964 BOND = 1377.4793 ANGLE = 3818.2071 DIHED = 5413.0036 1-4 NB = 1797.0179 1-4 EEL = 24401.5018 VDWAALS = 52646.3831 EELEC = -485890.3893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 188328.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318172.8609 EKtot = 78378.2315 EPtot = -396551.0924 BOND = 1355.0520 ANGLE = 3736.2859 DIHED = 5365.7304 1-4 NB = 1814.3298 1-4 EEL = 24391.7017 VDWAALS = 52343.4858 EELEC = -485557.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 188329.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318171.2099 EKtot = 77911.2091 EPtot = -396082.4190 BOND = 1390.8291 ANGLE = 3773.2183 DIHED = 5382.4335 1-4 NB = 1777.2586 1-4 EEL = 24346.6396 VDWAALS = 52518.3382 EELEC = -485271.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2069E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 188330.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318171.7889 EKtot = 77930.4192 EPtot = -396102.2081 BOND = 1413.4691 ANGLE = 3783.5072 DIHED = 5418.9971 1-4 NB = 1773.3847 1-4 EEL = 24343.8979 VDWAALS = 52256.7633 EELEC = -485092.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 188331.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318172.3675 EKtot = 78341.8023 EPtot = -396514.1698 BOND = 1360.7532 ANGLE = 3769.1899 DIHED = 5364.4833 1-4 NB = 1786.0802 1-4 EEL = 24413.7120 VDWAALS = 52357.9236 EELEC = -485566.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 188332.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318172.4994 EKtot = 78330.1025 EPtot = -396502.6019 BOND = 1440.9391 ANGLE = 3726.2522 DIHED = 5373.3675 1-4 NB = 1787.1819 1-4 EEL = 24334.9906 VDWAALS = 52279.3065 EELEC = -485444.6398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 188333.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318173.7871 EKtot = 78301.2998 EPtot = -396475.0869 BOND = 1399.5465 ANGLE = 3712.9631 DIHED = 5378.8521 1-4 NB = 1785.3169 1-4 EEL = 24338.8182 VDWAALS = 52569.0562 EELEC = -485659.6398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 188334.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318172.3570 EKtot = 78149.3879 EPtot = -396321.7449 BOND = 1385.0702 ANGLE = 3687.3154 DIHED = 5403.6483 1-4 NB = 1780.2699 1-4 EEL = 24428.1501 VDWAALS = 52680.9598 EELEC = -485687.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 188335.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318172.0164 EKtot = 77976.2931 EPtot = -396148.3096 BOND = 1368.9080 ANGLE = 3764.9517 DIHED = 5397.1565 1-4 NB = 1781.5907 1-4 EEL = 24279.5834 VDWAALS = 51967.6906 EELEC = -484708.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 188336.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.1852 EKtot = 78172.9715 EPtot = -396345.1567 BOND = 1396.0589 ANGLE = 3750.9662 DIHED = 5377.4682 1-4 NB = 1799.9177 1-4 EEL = 24400.8352 VDWAALS = 52321.4585 EELEC = -485391.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 188337.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318173.6663 EKtot = 78213.8418 EPtot = -396387.5080 BOND = 1339.4185 ANGLE = 3733.0225 DIHED = 5384.7047 1-4 NB = 1797.2997 1-4 EEL = 24316.4147 VDWAALS = 52139.3913 EELEC = -485097.7594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 188338.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318172.4423 EKtot = 78347.4819 EPtot = -396519.9242 BOND = 1395.5293 ANGLE = 3843.6257 DIHED = 5399.8811 1-4 NB = 1771.4607 1-4 EEL = 24308.2976 VDWAALS = 52914.3015 EELEC = -486153.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 188339.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318171.4594 EKtot = 78020.9376 EPtot = -396192.3970 BOND = 1425.7406 ANGLE = 3745.9575 DIHED = 5415.8302 1-4 NB = 1784.4356 1-4 EEL = 24306.1557 VDWAALS = 52485.8919 EELEC = -485356.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 188340.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318172.5976 EKtot = 77976.2345 EPtot = -396148.8321 BOND = 1428.6860 ANGLE = 3730.1792 DIHED = 5413.1305 1-4 NB = 1762.4216 1-4 EEL = 24296.5367 VDWAALS = 52749.8506 EELEC = -485529.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 188341.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318171.5909 EKtot = 77953.0757 EPtot = -396124.6666 BOND = 1417.5127 ANGLE = 3765.2486 DIHED = 5392.5968 1-4 NB = 1783.2022 1-4 EEL = 24353.5090 VDWAALS = 52128.6906 EELEC = -484965.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9499E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 188342.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318171.4504 EKtot = 78111.6004 EPtot = -396283.0507 BOND = 1426.4446 ANGLE = 3771.1920 DIHED = 5385.9001 1-4 NB = 1781.2677 1-4 EEL = 24331.0057 VDWAALS = 52939.4927 EELEC = -485918.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 188343.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318171.7376 EKtot = 77984.3291 EPtot = -396156.0666 BOND = 1436.0996 ANGLE = 3696.5897 DIHED = 5421.8069 1-4 NB = 1799.8522 1-4 EEL = 24319.1755 VDWAALS = 52007.4384 EELEC = -484837.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 188344.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318170.9520 EKtot = 78041.9678 EPtot = -396212.9198 BOND = 1459.6313 ANGLE = 3741.7989 DIHED = 5379.9157 1-4 NB = 1793.4295 1-4 EEL = 24280.7988 VDWAALS = 52659.6461 EELEC = -485528.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 188345.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318173.7007 EKtot = 77895.1727 EPtot = -396068.8735 BOND = 1324.0139 ANGLE = 3748.9603 DIHED = 5375.5558 1-4 NB = 1819.2682 1-4 EEL = 24445.9951 VDWAALS = 52703.2151 EELEC = -485485.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 188346.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318170.8517 EKtot = 78376.1576 EPtot = -396547.0093 BOND = 1406.7162 ANGLE = 3686.5392 DIHED = 5427.5181 1-4 NB = 1788.3227 1-4 EEL = 24362.8541 VDWAALS = 52350.0561 EELEC = -485569.0157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 188347.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318171.3292 EKtot = 78252.6672 EPtot = -396423.9965 BOND = 1439.8159 ANGLE = 3702.3860 DIHED = 5388.4407 1-4 NB = 1799.9888 1-4 EEL = 24359.1976 VDWAALS = 53169.1046 EELEC = -486282.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 188348.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318174.1977 EKtot = 78116.6772 EPtot = -396290.8748 BOND = 1322.9766 ANGLE = 3769.1964 DIHED = 5394.1696 1-4 NB = 1838.9666 1-4 EEL = 24408.1764 VDWAALS = 52478.5614 EELEC = -485502.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 188349.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318172.3172 EKtot = 77759.5779 EPtot = -395931.8951 BOND = 1393.0654 ANGLE = 3752.2596 DIHED = 5387.0941 1-4 NB = 1802.1321 1-4 EEL = 24422.5410 VDWAALS = 52196.5106 EELEC = -484885.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 188350.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318171.1786 EKtot = 78194.6458 EPtot = -396365.8244 BOND = 1416.4863 ANGLE = 3753.8819 DIHED = 5360.0670 1-4 NB = 1809.8118 1-4 EEL = 24441.3949 VDWAALS = 52759.9599 EELEC = -485907.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 188351.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318170.9925 EKtot = 78056.3721 EPtot = -396227.3646 BOND = 1393.4747 ANGLE = 3650.5608 DIHED = 5359.1109 1-4 NB = 1826.3211 1-4 EEL = 24475.4374 VDWAALS = 52141.3684 EELEC = -485073.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 188352.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318170.0234 EKtot = 78129.9173 EPtot = -396299.9407 BOND = 1395.7250 ANGLE = 3724.4629 DIHED = 5407.5261 1-4 NB = 1805.0060 1-4 EEL = 24308.8901 VDWAALS = 52160.7206 EELEC = -485102.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 188353.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318170.1120 EKtot = 77783.9923 EPtot = -395954.1043 BOND = 1417.5467 ANGLE = 3730.0329 DIHED = 5407.9608 1-4 NB = 1814.6143 1-4 EEL = 24396.0108 VDWAALS = 52566.1027 EELEC = -485286.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 188354.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318170.8420 EKtot = 78040.2569 EPtot = -396211.0989 BOND = 1433.0611 ANGLE = 3706.0017 DIHED = 5397.3841 1-4 NB = 1785.3420 1-4 EEL = 24383.8613 VDWAALS = 52302.7040 EELEC = -485219.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 188355.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318171.9217 EKtot = 78207.0493 EPtot = -396378.9710 BOND = 1390.6554 ANGLE = 3685.1557 DIHED = 5380.2781 1-4 NB = 1818.0496 1-4 EEL = 24369.3778 VDWAALS = 52450.4032 EELEC = -485472.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 188356.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318171.3574 EKtot = 78305.3770 EPtot = -396476.7344 BOND = 1399.5886 ANGLE = 3713.1429 DIHED = 5357.0322 1-4 NB = 1813.9738 1-4 EEL = 24453.3964 VDWAALS = 52544.4881 EELEC = -485758.3565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 188357.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318170.8218 EKtot = 78046.7556 EPtot = -396217.5774 BOND = 1395.8125 ANGLE = 3695.2470 DIHED = 5390.2548 1-4 NB = 1807.8401 1-4 EEL = 24457.6281 VDWAALS = 52523.6807 EELEC = -485488.0407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 188358.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318171.0543 EKtot = 77992.1005 EPtot = -396163.1548 BOND = 1428.4986 ANGLE = 3617.4469 DIHED = 5436.7169 1-4 NB = 1789.1468 1-4 EEL = 24371.9963 VDWAALS = 52726.9556 EELEC = -485533.9159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 188359.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318170.5210 EKtot = 78079.3811 EPtot = -396249.9020 BOND = 1375.4047 ANGLE = 3681.1732 DIHED = 5434.1766 1-4 NB = 1792.5081 1-4 EEL = 24390.7698 VDWAALS = 52344.0855 EELEC = -485268.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 188360.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318169.8143 EKtot = 77850.6018 EPtot = -396020.4161 BOND = 1380.7901 ANGLE = 3686.5635 DIHED = 5408.8760 1-4 NB = 1768.1089 1-4 EEL = 24369.4691 VDWAALS = 52604.7316 EELEC = -485238.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 188361.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318169.8823 EKtot = 78328.4622 EPtot = -396498.3446 BOND = 1423.7549 ANGLE = 3638.8086 DIHED = 5388.0501 1-4 NB = 1813.3242 1-4 EEL = 24394.3599 VDWAALS = 52558.8875 EELEC = -485715.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 188362.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318171.1421 EKtot = 78013.2383 EPtot = -396184.3804 BOND = 1328.5547 ANGLE = 3755.3078 DIHED = 5367.0858 1-4 NB = 1796.6440 1-4 EEL = 24333.2332 VDWAALS = 52511.1347 EELEC = -485276.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 188363.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318172.0109 EKtot = 77953.5954 EPtot = -396125.6063 BOND = 1323.4952 ANGLE = 3678.3239 DIHED = 5394.5673 1-4 NB = 1812.0843 1-4 EEL = 24407.8620 VDWAALS = 52381.5101 EELEC = -485123.4490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 188364.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318170.9840 EKtot = 78064.4766 EPtot = -396235.4606 BOND = 1367.7887 ANGLE = 3619.8366 DIHED = 5424.6537 1-4 NB = 1788.0551 1-4 EEL = 24389.1633 VDWAALS = 52826.2416 EELEC = -485651.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 188365.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318171.0821 EKtot = 78192.1991 EPtot = -396363.2812 BOND = 1414.6667 ANGLE = 3691.7013 DIHED = 5383.5747 1-4 NB = 1774.5603 1-4 EEL = 24367.0376 VDWAALS = 52790.2430 EELEC = -485785.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 188366.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318171.8662 EKtot = 78060.5453 EPtot = -396232.4116 BOND = 1357.1617 ANGLE = 3673.0414 DIHED = 5348.3974 1-4 NB = 1815.6102 1-4 EEL = 24447.1362 VDWAALS = 52534.8713 EELEC = -485408.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 188367.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318170.8973 EKtot = 78163.7604 EPtot = -396334.6578 BOND = 1350.2404 ANGLE = 3661.1675 DIHED = 5359.1545 1-4 NB = 1826.6388 1-4 EEL = 24489.8864 VDWAALS = 52526.7075 EELEC = -485548.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 188368.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318171.5044 EKtot = 78318.8886 EPtot = -396490.3930 BOND = 1317.5171 ANGLE = 3619.5743 DIHED = 5290.4171 1-4 NB = 1788.5239 1-4 EEL = 24354.9151 VDWAALS = 52060.9742 EELEC = -484922.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 188369.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318171.1953 EKtot = 78135.9516 EPtot = -396307.1470 BOND = 1306.9543 ANGLE = 3668.0392 DIHED = 5355.7222 1-4 NB = 1795.2392 1-4 EEL = 24393.9298 VDWAALS = 52487.0622 EELEC = -485314.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 188370.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318170.9801 EKtot = 78267.3663 EPtot = -396438.3464 BOND = 1373.9234 ANGLE = 3602.7008 DIHED = 5346.6165 1-4 NB = 1816.3501 1-4 EEL = 24458.3267 VDWAALS = 51746.5196 EELEC = -484782.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 188371.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318171.9135 EKtot = 78185.8662 EPtot = -396357.7797 BOND = 1338.0093 ANGLE = 3654.7400 DIHED = 5367.7888 1-4 NB = 1758.1816 1-4 EEL = 24396.1901 VDWAALS = 52214.8091 EELEC = -485087.4984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 188372.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318170.3338 EKtot = 78006.7995 EPtot = -396177.1332 BOND = 1373.0920 ANGLE = 3634.1961 DIHED = 5406.0234 1-4 NB = 1753.1290 1-4 EEL = 24330.8898 VDWAALS = 52156.9972 EELEC = -484831.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 188373.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318171.3277 EKtot = 78022.4292 EPtot = -396193.7569 BOND = 1388.5517 ANGLE = 3622.8169 DIHED = 5391.8509 1-4 NB = 1780.0386 1-4 EEL = 24443.3886 VDWAALS = 51842.8171 EELEC = -484663.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 188374.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318171.0455 EKtot = 78040.7531 EPtot = -396211.7987 BOND = 1348.1598 ANGLE = 3696.8927 DIHED = 5366.4782 1-4 NB = 1795.1794 1-4 EEL = 24405.2120 VDWAALS = 51760.0979 EELEC = -484583.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 188375.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318170.5801 EKtot = 78146.5580 EPtot = -396317.1381 BOND = 1391.0929 ANGLE = 3674.8901 DIHED = 5394.0239 1-4 NB = 1782.4720 1-4 EEL = 24338.6640 VDWAALS = 52445.1972 EELEC = -485343.4781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 188376.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318171.3331 EKtot = 78337.3977 EPtot = -396508.7308 BOND = 1361.3644 ANGLE = 3666.5867 DIHED = 5395.5294 1-4 NB = 1777.3450 1-4 EEL = 24400.4893 VDWAALS = 52418.9782 EELEC = -485529.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 188377.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318172.8344 EKtot = 78144.0717 EPtot = -396316.9060 BOND = 1334.9709 ANGLE = 3594.9193 DIHED = 5367.8541 1-4 NB = 1806.0093 1-4 EEL = 24403.3604 VDWAALS = 52998.6822 EELEC = -485822.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 188378.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318172.2848 EKtot = 78257.0939 EPtot = -396429.3788 BOND = 1383.5201 ANGLE = 3664.8625 DIHED = 5325.6598 1-4 NB = 1774.7167 1-4 EEL = 24374.9504 VDWAALS = 52546.2085 EELEC = -485499.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5772E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 188379.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -318172.7653 EKtot = 78621.4666 EPtot = -396794.2318 BOND = 1364.7307 ANGLE = 3753.7522 DIHED = 5369.9688 1-4 NB = 1774.2012 1-4 EEL = 24361.2052 VDWAALS = 52758.4164 EELEC = -486176.5063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 188380.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318171.0031 EKtot = 78440.3838 EPtot = -396611.3869 BOND = 1387.4351 ANGLE = 3664.4786 DIHED = 5401.9367 1-4 NB = 1779.1354 1-4 EEL = 24361.9948 VDWAALS = 52775.6494 EELEC = -485982.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 188381.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318171.6942 EKtot = 78245.1728 EPtot = -396416.8670 BOND = 1412.6361 ANGLE = 3720.7148 DIHED = 5403.4646 1-4 NB = 1805.4374 1-4 EEL = 24370.2297 VDWAALS = 52308.0143 EELEC = -485437.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 188382.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318171.0979 EKtot = 78231.3921 EPtot = -396402.4900 BOND = 1413.4686 ANGLE = 3657.4492 DIHED = 5412.9713 1-4 NB = 1806.6842 1-4 EEL = 24396.3059 VDWAALS = 52378.0581 EELEC = -485467.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 188383.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318171.8074 EKtot = 78165.0501 EPtot = -396336.8575 BOND = 1399.0773 ANGLE = 3624.6221 DIHED = 5391.7780 1-4 NB = 1782.7390 1-4 EEL = 24307.7353 VDWAALS = 52095.4218 EELEC = -484938.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 188384.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318173.1164 EKtot = 78377.8169 EPtot = -396550.9333 BOND = 1381.7082 ANGLE = 3629.1835 DIHED = 5389.8989 1-4 NB = 1769.8280 1-4 EEL = 24458.3444 VDWAALS = 52115.3063 EELEC = -485295.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 188385.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318171.4303 EKtot = 78070.0607 EPtot = -396241.4910 BOND = 1331.2159 ANGLE = 3715.8202 DIHED = 5401.5045 1-4 NB = 1788.8919 1-4 EEL = 24366.2530 VDWAALS = 52356.6761 EELEC = -485201.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 188386.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318172.1739 EKtot = 77894.9627 EPtot = -396067.1366 BOND = 1361.1379 ANGLE = 3712.2475 DIHED = 5344.2732 1-4 NB = 1806.0002 1-4 EEL = 24464.1530 VDWAALS = 52394.6673 EELEC = -485149.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 188387.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318170.4995 EKtot = 77911.1920 EPtot = -396081.6915 BOND = 1379.1202 ANGLE = 3707.5444 DIHED = 5391.1860 1-4 NB = 1792.7121 1-4 EEL = 24349.1908 VDWAALS = 52185.2385 EELEC = -484886.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 188388.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318171.4697 EKtot = 78224.2587 EPtot = -396395.7284 BOND = 1363.5612 ANGLE = 3703.2542 DIHED = 5384.9553 1-4 NB = 1786.5940 1-4 EEL = 24393.8582 VDWAALS = 52021.8014 EELEC = -485049.7526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 188389.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.5537 EKtot = 77994.1050 EPtot = -396166.6587 BOND = 1369.8776 ANGLE = 3611.7952 DIHED = 5383.9581 1-4 NB = 1820.2195 1-4 EEL = 24371.1811 VDWAALS = 52460.4977 EELEC = -485184.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 188390.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318171.1614 EKtot = 78110.8496 EPtot = -396282.0110 BOND = 1435.9015 ANGLE = 3686.2668 DIHED = 5362.1516 1-4 NB = 1797.2285 1-4 EEL = 24405.4242 VDWAALS = 52722.6640 EELEC = -485691.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 188391.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318170.3197 EKtot = 78065.7897 EPtot = -396236.1093 BOND = 1371.5021 ANGLE = 3665.9768 DIHED = 5403.6546 1-4 NB = 1767.2740 1-4 EEL = 24311.7437 VDWAALS = 52488.7102 EELEC = -485244.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 188392.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318171.7783 EKtot = 78145.1748 EPtot = -396316.9531 BOND = 1356.8081 ANGLE = 3581.6839 DIHED = 5355.6529 1-4 NB = 1790.9348 1-4 EEL = 24422.8408 VDWAALS = 51978.0517 EELEC = -484802.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 188393.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318171.3017 EKtot = 78205.1159 EPtot = -396376.4176 BOND = 1358.2457 ANGLE = 3618.0401 DIHED = 5389.2024 1-4 NB = 1800.4417 1-4 EEL = 24408.1057 VDWAALS = 52614.5350 EELEC = -485564.9883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3232E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 188394.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318169.9888 EKtot = 77698.7079 EPtot = -395868.6967 BOND = 1387.9802 ANGLE = 3700.1405 DIHED = 5401.2330 1-4 NB = 1801.2912 1-4 EEL = 24319.8155 VDWAALS = 52455.2250 EELEC = -484934.3822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 188395.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318171.8051 EKtot = 77817.1313 EPtot = -395988.9364 BOND = 1372.0333 ANGLE = 3607.5568 DIHED = 5427.9674 1-4 NB = 1814.6197 1-4 EEL = 24335.1292 VDWAALS = 52398.3178 EELEC = -484944.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 188396.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318172.2493 EKtot = 78019.3575 EPtot = -396191.6068 BOND = 1430.9529 ANGLE = 3623.3909 DIHED = 5412.1232 1-4 NB = 1803.2499 1-4 EEL = 24421.7922 VDWAALS = 52293.3119 EELEC = -485176.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 188397.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318170.5088 EKtot = 78167.9298 EPtot = -396338.4386 BOND = 1376.9977 ANGLE = 3666.0606 DIHED = 5392.9463 1-4 NB = 1784.8064 1-4 EEL = 24363.6280 VDWAALS = 52041.8694 EELEC = -484964.7471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 188398.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318170.2481 EKtot = 78187.0079 EPtot = -396357.2560 BOND = 1407.7013 ANGLE = 3602.2285 DIHED = 5383.7023 1-4 NB = 1814.5479 1-4 EEL = 24386.8189 VDWAALS = 52287.2913 EELEC = -485239.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 188399.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318171.4147 EKtot = 78078.6642 EPtot = -396250.0789 BOND = 1407.3388 ANGLE = 3680.1073 DIHED = 5392.5361 1-4 NB = 1778.4386 1-4 EEL = 24402.3335 VDWAALS = 52571.2284 EELEC = -485482.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 188400.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318169.9983 EKtot = 77804.5635 EPtot = -395974.5618 BOND = 1435.5917 ANGLE = 3638.5347 DIHED = 5353.5032 1-4 NB = 1787.1489 1-4 EEL = 24363.3608 VDWAALS = 52166.3572 EELEC = -484719.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 188401.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318173.2400 EKtot = 78251.6164 EPtot = -396424.8564 BOND = 1355.1329 ANGLE = 3605.0541 DIHED = 5382.3405 1-4 NB = 1801.6066 1-4 EEL = 24358.7337 VDWAALS = 52614.1157 EELEC = -485541.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 188402.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318171.0323 EKtot = 77951.6013 EPtot = -396122.6337 BOND = 1370.1054 ANGLE = 3703.0496 DIHED = 5413.1857 1-4 NB = 1795.3261 1-4 EEL = 24424.4388 VDWAALS = 52496.6727 EELEC = -485325.4120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 188403.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318172.3545 EKtot = 78090.5246 EPtot = -396262.8792 BOND = 1368.3642 ANGLE = 3669.2072 DIHED = 5351.7721 1-4 NB = 1781.6228 1-4 EEL = 24345.2150 VDWAALS = 52335.5274 EELEC = -485114.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 188404.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318170.0623 EKtot = 78240.3886 EPtot = -396410.4509 BOND = 1442.4556 ANGLE = 3646.3790 DIHED = 5347.6867 1-4 NB = 1798.4774 1-4 EEL = 24468.2831 VDWAALS = 52953.8661 EELEC = -486067.5988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 188405.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318172.9488 EKtot = 77963.6309 EPtot = -396136.5797 BOND = 1375.2211 ANGLE = 3684.5816 DIHED = 5342.2554 1-4 NB = 1793.6475 1-4 EEL = 24409.3590 VDWAALS = 52662.7450 EELEC = -485404.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 188406.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318171.7526 EKtot = 78159.1943 EPtot = -396330.9469 BOND = 1349.9397 ANGLE = 3683.3421 DIHED = 5366.3794 1-4 NB = 1793.5400 1-4 EEL = 24395.7760 VDWAALS = 51998.5275 EELEC = -484918.4517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 188407.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318172.1346 EKtot = 77962.4888 EPtot = -396134.6234 BOND = 1393.4612 ANGLE = 3669.9184 DIHED = 5408.0417 1-4 NB = 1750.5761 1-4 EEL = 24309.7015 VDWAALS = 52175.1237 EELEC = -484841.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 188408.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318171.7964 EKtot = 77989.4562 EPtot = -396161.2526 BOND = 1322.6269 ANGLE = 3645.4310 DIHED = 5400.1135 1-4 NB = 1796.4601 1-4 EEL = 24441.3557 VDWAALS = 52206.8820 EELEC = -484974.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 188409.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318172.9291 EKtot = 78080.3367 EPtot = -396253.2657 BOND = 1355.0796 ANGLE = 3635.4384 DIHED = 5359.0699 1-4 NB = 1772.7826 1-4 EEL = 24370.5424 VDWAALS = 51590.7099 EELEC = -484336.8885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 188410.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318171.9817 EKtot = 78172.3630 EPtot = -396344.3447 BOND = 1354.2758 ANGLE = 3651.7983 DIHED = 5407.3424 1-4 NB = 1789.1793 1-4 EEL = 24350.3454 VDWAALS = 52631.2809 EELEC = -485528.5669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 188411.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318170.3776 EKtot = 77986.1518 EPtot = -396156.5294 BOND = 1417.2919 ANGLE = 3703.4533 DIHED = 5376.8083 1-4 NB = 1772.0553 1-4 EEL = 24405.8647 VDWAALS = 52608.6209 EELEC = -485440.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 188412.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318172.5104 EKtot = 78264.2987 EPtot = -396436.8092 BOND = 1381.8863 ANGLE = 3635.8702 DIHED = 5397.3201 1-4 NB = 1793.0259 1-4 EEL = 24434.3989 VDWAALS = 52882.7978 EELEC = -485962.1085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 188413.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.7033 EKtot = 78171.3302 EPtot = -396344.0335 BOND = 1361.4994 ANGLE = 3688.9231 DIHED = 5361.7341 1-4 NB = 1816.2700 1-4 EEL = 24413.4123 VDWAALS = 52730.1222 EELEC = -485715.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 188414.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318172.7418 EKtot = 78408.9480 EPtot = -396581.6898 BOND = 1390.1314 ANGLE = 3666.4064 DIHED = 5411.9260 1-4 NB = 1782.7703 1-4 EEL = 24423.2547 VDWAALS = 52751.0547 EELEC = -486007.2334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 188415.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318169.4449 EKtot = 78361.0975 EPtot = -396530.5423 BOND = 1362.4464 ANGLE = 3784.9744 DIHED = 5420.9614 1-4 NB = 1773.0377 1-4 EEL = 24402.4345 VDWAALS = 52515.8513 EELEC = -485790.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 188416.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.0595 EKtot = 78134.8791 EPtot = -396307.9386 BOND = 1355.5556 ANGLE = 3678.6371 DIHED = 5409.0523 1-4 NB = 1807.4518 1-4 EEL = 24369.7303 VDWAALS = 52179.3096 EELEC = -485107.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 188417.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318171.3843 EKtot = 77863.5401 EPtot = -396034.9244 BOND = 1420.9173 ANGLE = 3638.8578 DIHED = 5333.3196 1-4 NB = 1771.4158 1-4 EEL = 24372.6582 VDWAALS = 51803.6099 EELEC = -484375.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 188418.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318172.7420 EKtot = 78252.5627 EPtot = -396425.3047 BOND = 1384.5279 ANGLE = 3692.7164 DIHED = 5375.5893 1-4 NB = 1801.4015 1-4 EEL = 24449.8769 VDWAALS = 52382.9898 EELEC = -485512.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 188419.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318172.7676 EKtot = 77995.7949 EPtot = -396168.5625 BOND = 1379.6859 ANGLE = 3681.6380 DIHED = 5442.8088 1-4 NB = 1739.8498 1-4 EEL = 24357.2413 VDWAALS = 51946.6234 EELEC = -484716.4096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 188420.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318171.8184 EKtot = 78293.9752 EPtot = -396465.7936 BOND = 1407.7816 ANGLE = 3648.8394 DIHED = 5423.5814 1-4 NB = 1814.6439 1-4 EEL = 24412.4530 VDWAALS = 51817.9956 EELEC = -484991.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 188421.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318173.2150 EKtot = 78072.0276 EPtot = -396245.2427 BOND = 1437.6757 ANGLE = 3563.6282 DIHED = 5394.5232 1-4 NB = 1803.7185 1-4 EEL = 24307.6633 VDWAALS = 52815.9394 EELEC = -485568.3910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 188422.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318172.9186 EKtot = 78147.4046 EPtot = -396320.3233 BOND = 1397.2035 ANGLE = 3662.2463 DIHED = 5407.0965 1-4 NB = 1789.9684 1-4 EEL = 24351.5462 VDWAALS = 52303.2252 EELEC = -485231.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 188423.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318172.3289 EKtot = 78279.2173 EPtot = -396451.5462 BOND = 1355.2268 ANGLE = 3684.0026 DIHED = 5384.4315 1-4 NB = 1771.2802 1-4 EEL = 24361.0913 VDWAALS = 51820.3327 EELEC = -484827.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 188424.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.3488 EKtot = 78117.3491 EPtot = -396289.6979 BOND = 1341.0044 ANGLE = 3605.3666 DIHED = 5430.9194 1-4 NB = 1818.9539 1-4 EEL = 24383.7707 VDWAALS = 52475.1632 EELEC = -485344.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 188425.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.3570 EKtot = 78106.7922 EPtot = -396279.1492 BOND = 1365.1279 ANGLE = 3713.5323 DIHED = 5399.6592 1-4 NB = 1781.9448 1-4 EEL = 24430.1116 VDWAALS = 51741.6165 EELEC = -484711.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 188426.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318172.5552 EKtot = 78433.5407 EPtot = -396606.0959 BOND = 1387.5280 ANGLE = 3649.5722 DIHED = 5391.9394 1-4 NB = 1785.1507 1-4 EEL = 24353.9527 VDWAALS = 53197.4698 EELEC = -486371.7088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 188427.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318172.2199 EKtot = 78031.8314 EPtot = -396204.0514 BOND = 1379.4797 ANGLE = 3652.0235 DIHED = 5402.6666 1-4 NB = 1790.8807 1-4 EEL = 24346.1722 VDWAALS = 52539.6955 EELEC = -485314.9695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 188428.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.3309 EKtot = 77992.4685 EPtot = -396164.7994 BOND = 1356.3400 ANGLE = 3558.7988 DIHED = 5379.8696 1-4 NB = 1827.5918 1-4 EEL = 24442.4666 VDWAALS = 52257.5761 EELEC = -484987.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 188429.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318171.8959 EKtot = 78221.2863 EPtot = -396393.1823 BOND = 1368.6515 ANGLE = 3605.2644 DIHED = 5372.3318 1-4 NB = 1803.1281 1-4 EEL = 24356.3738 VDWAALS = 52839.2096 EELEC = -485738.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 188430.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318173.8020 EKtot = 78051.3272 EPtot = -396225.1292 BOND = 1399.0725 ANGLE = 3602.0698 DIHED = 5358.2880 1-4 NB = 1768.6613 1-4 EEL = 24403.1953 VDWAALS = 52737.0250 EELEC = -485493.4411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 188431.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318172.2793 EKtot = 78148.2564 EPtot = -396320.5357 BOND = 1400.2017 ANGLE = 3677.8115 DIHED = 5380.0968 1-4 NB = 1783.0357 1-4 EEL = 24287.1883 VDWAALS = 52609.7642 EELEC = -485458.6339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 188432.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318171.0098 EKtot = 78010.9850 EPtot = -396181.9949 BOND = 1368.7201 ANGLE = 3731.7948 DIHED = 5366.5333 1-4 NB = 1781.8523 1-4 EEL = 24349.8292 VDWAALS = 53103.9299 EELEC = -485884.6545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 188433.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318172.2855 EKtot = 78039.0936 EPtot = -396211.3791 BOND = 1395.1209 ANGLE = 3612.7685 DIHED = 5360.5265 1-4 NB = 1797.1158 1-4 EEL = 24358.7529 VDWAALS = 52196.9605 EELEC = -484932.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 188434.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318172.4474 EKtot = 78420.5227 EPtot = -396592.9702 BOND = 1356.2552 ANGLE = 3727.3125 DIHED = 5380.9583 1-4 NB = 1787.6648 1-4 EEL = 24415.8699 VDWAALS = 52159.1118 EELEC = -485420.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 188435.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318171.7657 EKtot = 77921.8567 EPtot = -396093.6225 BOND = 1404.5611 ANGLE = 3698.0828 DIHED = 5347.9474 1-4 NB = 1811.8216 1-4 EEL = 24347.0876 VDWAALS = 52192.9843 EELEC = -484896.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 188436.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.2471 EKtot = 77993.1625 EPtot = -396165.4097 BOND = 1328.5862 ANGLE = 3747.6205 DIHED = 5396.0564 1-4 NB = 1795.2648 1-4 EEL = 24317.2893 VDWAALS = 52681.1369 EELEC = -485431.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 188437.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318171.2768 EKtot = 78057.8823 EPtot = -396229.1591 BOND = 1415.6502 ANGLE = 3699.7091 DIHED = 5389.6827 1-4 NB = 1780.4874 1-4 EEL = 24334.4523 VDWAALS = 52527.1843 EELEC = -485376.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 188438.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318170.4486 EKtot = 77932.1342 EPtot = -396102.5828 BOND = 1426.9954 ANGLE = 3723.0128 DIHED = 5365.1295 1-4 NB = 1799.8483 1-4 EEL = 24338.0324 VDWAALS = 52475.3363 EELEC = -485230.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9356E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 188439.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318171.0988 EKtot = 78148.4021 EPtot = -396319.5009 BOND = 1420.5284 ANGLE = 3688.7739 DIHED = 5383.7394 1-4 NB = 1763.5443 1-4 EEL = 24359.8910 VDWAALS = 52391.9271 EELEC = -485327.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 188440.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318172.9703 EKtot = 78365.9618 EPtot = -396538.9321 BOND = 1371.5856 ANGLE = 3673.9788 DIHED = 5394.0802 1-4 NB = 1799.6796 1-4 EEL = 24380.3524 VDWAALS = 53409.8477 EELEC = -486568.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 188441.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318173.2036 EKtot = 77952.4965 EPtot = -396125.7001 BOND = 1404.5555 ANGLE = 3615.9962 DIHED = 5403.7267 1-4 NB = 1789.1472 1-4 EEL = 24431.2102 VDWAALS = 52445.9165 EELEC = -485216.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 188442.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318169.9033 EKtot = 78067.3567 EPtot = -396237.2600 BOND = 1375.9405 ANGLE = 3792.3077 DIHED = 5398.5182 1-4 NB = 1766.7279 1-4 EEL = 24416.3164 VDWAALS = 52270.7434 EELEC = -485257.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 188443.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318171.5167 EKtot = 77747.4631 EPtot = -395918.9798 BOND = 1397.9267 ANGLE = 3693.3318 DIHED = 5401.0930 1-4 NB = 1789.2412 1-4 EEL = 24351.2802 VDWAALS = 52161.4924 EELEC = -484713.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 188444.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318172.4317 EKtot = 78044.0005 EPtot = -396216.4322 BOND = 1363.5898 ANGLE = 3672.7503 DIHED = 5364.4267 1-4 NB = 1778.4917 1-4 EEL = 24448.9726 VDWAALS = 51887.0078 EELEC = -484731.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 188445.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318172.1508 EKtot = 77879.0307 EPtot = -396051.1816 BOND = 1339.8556 ANGLE = 3694.2804 DIHED = 5371.2226 1-4 NB = 1818.3905 1-4 EEL = 24422.2412 VDWAALS = 51934.9648 EELEC = -484632.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 188446.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318171.5737 EKtot = 78150.2119 EPtot = -396321.7856 BOND = 1387.4004 ANGLE = 3736.8929 DIHED = 5407.2539 1-4 NB = 1776.8138 1-4 EEL = 24356.4376 VDWAALS = 52740.7285 EELEC = -485727.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 188447.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318172.5599 EKtot = 78378.4386 EPtot = -396550.9984 BOND = 1374.5232 ANGLE = 3678.6270 DIHED = 5370.1445 1-4 NB = 1765.6910 1-4 EEL = 24292.8540 VDWAALS = 52746.5367 EELEC = -485779.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 188448.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318171.9772 EKtot = 78079.0285 EPtot = -396251.0057 BOND = 1348.3846 ANGLE = 3658.8829 DIHED = 5359.0504 1-4 NB = 1795.4051 1-4 EEL = 24349.0357 VDWAALS = 52272.5076 EELEC = -485034.2721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 188449.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318171.1118 EKtot = 78179.5229 EPtot = -396350.6347 BOND = 1407.0753 ANGLE = 3642.4047 DIHED = 5352.7264 1-4 NB = 1803.6182 1-4 EEL = 24432.8150 VDWAALS = 52660.0845 EELEC = -485649.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 188450.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318171.5190 EKtot = 78035.9655 EPtot = -396207.4845 BOND = 1418.9195 ANGLE = 3712.0599 DIHED = 5357.9731 1-4 NB = 1766.8312 1-4 EEL = 24329.3405 VDWAALS = 52465.7852 EELEC = -485258.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 188451.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318171.5418 EKtot = 78139.2433 EPtot = -396310.7852 BOND = 1362.7616 ANGLE = 3737.9105 DIHED = 5390.4968 1-4 NB = 1770.8679 1-4 EEL = 24320.5031 VDWAALS = 53155.2790 EELEC = -486048.6040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 188452.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318172.9092 EKtot = 78223.4518 EPtot = -396396.3610 BOND = 1414.4343 ANGLE = 3660.3388 DIHED = 5366.1058 1-4 NB = 1795.5727 1-4 EEL = 24436.2826 VDWAALS = 52418.9098 EELEC = -485488.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 188453.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318172.4484 EKtot = 78018.8253 EPtot = -396191.2737 BOND = 1411.5104 ANGLE = 3686.1658 DIHED = 5371.4565 1-4 NB = 1778.0086 1-4 EEL = 24433.2423 VDWAALS = 52393.9301 EELEC = -485265.5873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 188454.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318170.3707 EKtot = 78121.7113 EPtot = -396292.0821 BOND = 1399.5679 ANGLE = 3734.4440 DIHED = 5393.2623 1-4 NB = 1776.5622 1-4 EEL = 24372.8090 VDWAALS = 52429.5899 EELEC = -485398.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 188455.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318171.6688 EKtot = 78104.1424 EPtot = -396275.8112 BOND = 1392.0758 ANGLE = 3738.8227 DIHED = 5376.4757 1-4 NB = 1783.9107 1-4 EEL = 24341.3854 VDWAALS = 52145.2827 EELEC = -485053.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 188456.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318172.5387 EKtot = 78201.4949 EPtot = -396374.0337 BOND = 1442.1921 ANGLE = 3661.5411 DIHED = 5389.5970 1-4 NB = 1780.3289 1-4 EEL = 24295.8779 VDWAALS = 52429.3013 EELEC = -485372.8719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 188457.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318173.1921 EKtot = 78176.8287 EPtot = -396350.0208 BOND = 1339.5065 ANGLE = 3737.5478 DIHED = 5410.4644 1-4 NB = 1781.4271 1-4 EEL = 24360.3798 VDWAALS = 52713.2437 EELEC = -485692.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 188458.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318171.1104 EKtot = 77903.3982 EPtot = -396074.5086 BOND = 1407.0353 ANGLE = 3702.8377 DIHED = 5359.6169 1-4 NB = 1766.2287 1-4 EEL = 24402.7121 VDWAALS = 52012.9698 EELEC = -484725.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 188459.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318171.4855 EKtot = 78033.5622 EPtot = -396205.0477 BOND = 1378.6423 ANGLE = 3684.9658 DIHED = 5360.7309 1-4 NB = 1796.7276 1-4 EEL = 24361.5804 VDWAALS = 52428.3589 EELEC = -485216.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 188460.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318171.4422 EKtot = 77999.7439 EPtot = -396171.1861 BOND = 1359.7147 ANGLE = 3703.0655 DIHED = 5381.2537 1-4 NB = 1770.6881 1-4 EEL = 24363.4008 VDWAALS = 52179.7725 EELEC = -484929.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 188461.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318172.6304 EKtot = 78277.9541 EPtot = -396450.5845 BOND = 1363.4220 ANGLE = 3672.4908 DIHED = 5389.0277 1-4 NB = 1813.1741 1-4 EEL = 24435.8427 VDWAALS = 52129.3343 EELEC = -485253.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 188462.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318171.4120 EKtot = 77908.1653 EPtot = -396079.5773 BOND = 1383.5201 ANGLE = 3675.7488 DIHED = 5375.3168 1-4 NB = 1781.1528 1-4 EEL = 24354.5562 VDWAALS = 52574.2690 EELEC = -485224.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 188463.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318172.2486 EKtot = 78271.8046 EPtot = -396444.0533 BOND = 1385.5506 ANGLE = 3670.0499 DIHED = 5407.7662 1-4 NB = 1815.4126 1-4 EEL = 24353.1900 VDWAALS = 52601.2257 EELEC = -485677.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 188464.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318170.4149 EKtot = 78203.9144 EPtot = -396374.3294 BOND = 1374.4513 ANGLE = 3731.2636 DIHED = 5366.8918 1-4 NB = 1769.4517 1-4 EEL = 24402.0834 VDWAALS = 52323.4667 EELEC = -485341.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 188465.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318171.3332 EKtot = 77918.8544 EPtot = -396090.1877 BOND = 1416.0035 ANGLE = 3694.5294 DIHED = 5374.3907 1-4 NB = 1777.2831 1-4 EEL = 24333.8719 VDWAALS = 53000.3720 EELEC = -485686.6382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 188466.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318171.4344 EKtot = 78063.4564 EPtot = -396234.8908 BOND = 1380.5855 ANGLE = 3676.9538 DIHED = 5420.3548 1-4 NB = 1792.7740 1-4 EEL = 24314.1468 VDWAALS = 52690.1849 EELEC = -485509.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 188467.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318171.0347 EKtot = 78096.4108 EPtot = -396267.4455 BOND = 1387.2668 ANGLE = 3663.0840 DIHED = 5410.0191 1-4 NB = 1775.8955 1-4 EEL = 24380.5737 VDWAALS = 52298.4423 EELEC = -485182.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 188468.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318172.6240 EKtot = 77846.6452 EPtot = -396019.2692 BOND = 1370.0678 ANGLE = 3686.8078 DIHED = 5389.6915 1-4 NB = 1770.1251 1-4 EEL = 24357.5945 VDWAALS = 52616.1298 EELEC = -485209.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 188469.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318172.4437 EKtot = 78223.5869 EPtot = -396396.0307 BOND = 1395.4686 ANGLE = 3678.5491 DIHED = 5414.6097 1-4 NB = 1786.2064 1-4 EEL = 24431.6742 VDWAALS = 52697.0809 EELEC = -485799.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 188470.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318170.2888 EKtot = 77799.6450 EPtot = -395969.9337 BOND = 1370.9427 ANGLE = 3743.5802 DIHED = 5399.2197 1-4 NB = 1813.1514 1-4 EEL = 24397.6444 VDWAALS = 52283.7552 EELEC = -484978.2273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 188471.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318171.2583 EKtot = 78014.9627 EPtot = -396186.2211 BOND = 1393.4186 ANGLE = 3676.9049 DIHED = 5388.5672 1-4 NB = 1795.7300 1-4 EEL = 24377.3173 VDWAALS = 52525.8555 EELEC = -485344.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 188472.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318171.5882 EKtot = 78252.1865 EPtot = -396423.7747 BOND = 1382.1177 ANGLE = 3744.6876 DIHED = 5370.5456 1-4 NB = 1775.4989 1-4 EEL = 24436.3243 VDWAALS = 52428.7648 EELEC = -485561.7137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 188473.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318170.6036 EKtot = 78293.1695 EPtot = -396463.7732 BOND = 1402.1157 ANGLE = 3795.3606 DIHED = 5412.1264 1-4 NB = 1772.1384 1-4 EEL = 24406.0476 VDWAALS = 52378.2907 EELEC = -485629.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 188474.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318172.0926 EKtot = 78044.9127 EPtot = -396217.0053 BOND = 1424.4048 ANGLE = 3784.1610 DIHED = 5377.2749 1-4 NB = 1768.1892 1-4 EEL = 24352.6536 VDWAALS = 52742.5046 EELEC = -485666.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 188475.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318171.9175 EKtot = 78130.3935 EPtot = -396302.3110 BOND = 1351.4571 ANGLE = 3733.3094 DIHED = 5423.2803 1-4 NB = 1769.8016 1-4 EEL = 24398.8843 VDWAALS = 52559.4073 EELEC = -485538.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 188476.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318171.8594 EKtot = 78331.7900 EPtot = -396503.6495 BOND = 1380.4477 ANGLE = 3726.7581 DIHED = 5388.1926 1-4 NB = 1801.5580 1-4 EEL = 24426.7836 VDWAALS = 52576.6727 EELEC = -485804.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 188477.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318172.5319 EKtot = 78343.0585 EPtot = -396515.5904 BOND = 1395.5236 ANGLE = 3691.8788 DIHED = 5417.7614 1-4 NB = 1780.6934 1-4 EEL = 24434.8121 VDWAALS = 52489.7102 EELEC = -485725.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 188478.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318172.8081 EKtot = 78048.9819 EPtot = -396221.7900 BOND = 1380.2469 ANGLE = 3772.9020 DIHED = 5378.5795 1-4 NB = 1806.1484 1-4 EEL = 24465.7595 VDWAALS = 52640.6651 EELEC = -485666.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 188479.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318172.0299 EKtot = 78090.4412 EPtot = -396262.4711 BOND = 1407.5953 ANGLE = 3703.2326 DIHED = 5406.8450 1-4 NB = 1811.1681 1-4 EEL = 24352.5973 VDWAALS = 52749.3219 EELEC = -485693.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 188480.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318172.5974 EKtot = 78297.9036 EPtot = -396470.5011 BOND = 1402.3642 ANGLE = 3708.8572 DIHED = 5388.8463 1-4 NB = 1782.9755 1-4 EEL = 24359.5127 VDWAALS = 52084.7018 EELEC = -485197.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 188481.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318172.1291 EKtot = 78299.6138 EPtot = -396471.7429 BOND = 1376.9029 ANGLE = 3779.2616 DIHED = 5363.3611 1-4 NB = 1783.2071 1-4 EEL = 24344.7818 VDWAALS = 52406.1431 EELEC = -485525.4004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 188482.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318172.7347 EKtot = 77969.6315 EPtot = -396142.3662 BOND = 1376.5767 ANGLE = 3768.8521 DIHED = 5392.5140 1-4 NB = 1779.9628 1-4 EEL = 24309.9869 VDWAALS = 52750.6535 EELEC = -485520.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 188483.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318171.1158 EKtot = 77978.0555 EPtot = -396149.1713 BOND = 1393.9137 ANGLE = 3748.2618 DIHED = 5398.2140 1-4 NB = 1768.6642 1-4 EEL = 24360.9951 VDWAALS = 52338.0374 EELEC = -485157.2576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 188484.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318170.6767 EKtot = 77917.9690 EPtot = -396088.6457 BOND = 1418.7214 ANGLE = 3780.2703 DIHED = 5419.7230 1-4 NB = 1805.3880 1-4 EEL = 24356.6110 VDWAALS = 52549.5354 EELEC = -485418.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 188485.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318171.4425 EKtot = 78188.9659 EPtot = -396360.4084 BOND = 1350.4684 ANGLE = 3737.6533 DIHED = 5398.1141 1-4 NB = 1819.2855 1-4 EEL = 24411.8060 VDWAALS = 52377.4314 EELEC = -485455.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 188486.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318170.5295 EKtot = 78231.1774 EPtot = -396401.7069 BOND = 1377.1956 ANGLE = 3717.5897 DIHED = 5393.0318 1-4 NB = 1791.9519 1-4 EEL = 24328.5812 VDWAALS = 52752.2854 EELEC = -485762.3424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 188487.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318172.2976 EKtot = 78153.6475 EPtot = -396325.9451 BOND = 1411.8818 ANGLE = 3733.7072 DIHED = 5386.5065 1-4 NB = 1749.0690 1-4 EEL = 24304.1090 VDWAALS = 52327.9593 EELEC = -485239.1778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 188488.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318171.5392 EKtot = 77982.5256 EPtot = -396154.0648 BOND = 1337.2612 ANGLE = 3803.3685 DIHED = 5409.7061 1-4 NB = 1792.8533 1-4 EEL = 24361.1939 VDWAALS = 52456.9418 EELEC = -485315.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8916E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 188489.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318173.7432 EKtot = 78245.7752 EPtot = -396419.5183 BOND = 1367.5549 ANGLE = 3687.3679 DIHED = 5391.7219 1-4 NB = 1798.8447 1-4 EEL = 24368.9599 VDWAALS = 52777.9739 EELEC = -485811.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 188490.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318170.9144 EKtot = 78040.9541 EPtot = -396211.8685 BOND = 1425.1639 ANGLE = 3730.8744 DIHED = 5366.4762 1-4 NB = 1796.2877 1-4 EEL = 24407.9834 VDWAALS = 52510.7444 EELEC = -485449.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 188491.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318172.7964 EKtot = 78077.5197 EPtot = -396250.3160 BOND = 1398.6778 ANGLE = 3713.1282 DIHED = 5333.3068 1-4 NB = 1789.7483 1-4 EEL = 24286.4060 VDWAALS = 52109.0599 EELEC = -484880.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 188492.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318172.7026 EKtot = 78368.9244 EPtot = -396541.6269 BOND = 1382.7309 ANGLE = 3692.0860 DIHED = 5405.4163 1-4 NB = 1776.2976 1-4 EEL = 24290.1959 VDWAALS = 52181.2300 EELEC = -485269.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 188493.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318172.0291 EKtot = 78209.6442 EPtot = -396381.6733 BOND = 1349.0439 ANGLE = 3685.2454 DIHED = 5406.2733 1-4 NB = 1803.2142 1-4 EEL = 24385.8058 VDWAALS = 52214.6015 EELEC = -485225.8574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 188494.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318171.1755 EKtot = 78075.5997 EPtot = -396246.7752 BOND = 1380.1702 ANGLE = 3771.7363 DIHED = 5359.4293 1-4 NB = 1801.0256 1-4 EEL = 24310.0340 VDWAALS = 52280.0135 EELEC = -485149.1841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 188495.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318170.7551 EKtot = 78162.0927 EPtot = -396332.8479 BOND = 1408.7917 ANGLE = 3645.7968 DIHED = 5387.9097 1-4 NB = 1777.9948 1-4 EEL = 24324.6474 VDWAALS = 52152.9232 EELEC = -485030.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 188496.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318173.3635 EKtot = 77906.8031 EPtot = -396080.1666 BOND = 1357.6009 ANGLE = 3647.4358 DIHED = 5404.4110 1-4 NB = 1798.4308 1-4 EEL = 24295.8337 VDWAALS = 52455.1175 EELEC = -485038.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 188497.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318171.1866 EKtot = 77815.1497 EPtot = -395986.3363 BOND = 1448.4929 ANGLE = 3724.8221 DIHED = 5317.2624 1-4 NB = 1784.6296 1-4 EEL = 24325.8766 VDWAALS = 52761.1909 EELEC = -485348.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 188498.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318171.5515 EKtot = 78181.7299 EPtot = -396353.2814 BOND = 1392.6082 ANGLE = 3711.9119 DIHED = 5358.2288 1-4 NB = 1792.0887 1-4 EEL = 24316.5421 VDWAALS = 52335.9838 EELEC = -485260.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 188499.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318171.6202 EKtot = 78068.4072 EPtot = -396240.0274 BOND = 1401.5258 ANGLE = 3712.0080 DIHED = 5376.6496 1-4 NB = 1806.1646 1-4 EEL = 24329.4691 VDWAALS = 52234.6162 EELEC = -485100.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 188500.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318172.0579 EKtot = 78044.1311 EPtot = -396216.1891 BOND = 1396.2718 ANGLE = 3668.3418 DIHED = 5444.6596 1-4 NB = 1774.8747 1-4 EEL = 24386.2612 VDWAALS = 52701.4330 EELEC = -485588.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 188501.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318170.6980 EKtot = 77943.0252 EPtot = -396113.7232 BOND = 1357.9972 ANGLE = 3738.1933 DIHED = 5343.9501 1-4 NB = 1805.0665 1-4 EEL = 24381.0169 VDWAALS = 52393.3282 EELEC = -485133.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 188502.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318172.2009 EKtot = 78077.4574 EPtot = -396249.6583 BOND = 1406.0117 ANGLE = 3614.4273 DIHED = 5408.0675 1-4 NB = 1804.4898 1-4 EEL = 24429.8929 VDWAALS = 52668.3265 EELEC = -485580.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 188503.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318172.3109 EKtot = 78028.2812 EPtot = -396200.5921 BOND = 1384.7084 ANGLE = 3620.1684 DIHED = 5366.8252 1-4 NB = 1770.9655 1-4 EEL = 24416.4539 VDWAALS = 52476.4955 EELEC = -485236.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 188504.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.2619 EKtot = 78170.9222 EPtot = -396343.1841 BOND = 1430.0572 ANGLE = 3659.1573 DIHED = 5440.1099 1-4 NB = 1740.1023 1-4 EEL = 24300.0057 VDWAALS = 52318.8536 EELEC = -485231.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 188505.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318172.0330 EKtot = 78280.5658 EPtot = -396452.5988 BOND = 1385.9341 ANGLE = 3722.8255 DIHED = 5404.7182 1-4 NB = 1786.7774 1-4 EEL = 24365.4857 VDWAALS = 52490.7183 EELEC = -485609.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 188506.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318172.5186 EKtot = 78044.7747 EPtot = -396217.2933 BOND = 1393.6386 ANGLE = 3693.8362 DIHED = 5443.9518 1-4 NB = 1780.3987 1-4 EEL = 24350.3695 VDWAALS = 52613.7966 EELEC = -485493.2847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 188507.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318171.0411 EKtot = 78089.6890 EPtot = -396260.7301 BOND = 1414.4706 ANGLE = 3703.0038 DIHED = 5362.8284 1-4 NB = 1796.0202 1-4 EEL = 24338.4129 VDWAALS = 52963.7708 EELEC = -485839.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 188508.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318169.4483 EKtot = 77891.4274 EPtot = -396060.8756 BOND = 1387.8739 ANGLE = 3635.1980 DIHED = 5410.8271 1-4 NB = 1805.0595 1-4 EEL = 24334.5871 VDWAALS = 52373.8382 EELEC = -485008.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 188509.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318168.9151 EKtot = 78023.9633 EPtot = -396192.8784 BOND = 1371.3373 ANGLE = 3686.3577 DIHED = 5394.2963 1-4 NB = 1784.5249 1-4 EEL = 24398.5882 VDWAALS = 52691.6044 EELEC = -485519.5873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 188510.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318170.9260 EKtot = 78182.5686 EPtot = -396353.4946 BOND = 1309.7100 ANGLE = 3703.6571 DIHED = 5401.6812 1-4 NB = 1797.6540 1-4 EEL = 24366.2090 VDWAALS = 52774.0011 EELEC = -485706.4070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 188511.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318170.4084 EKtot = 77913.7380 EPtot = -396084.1464 BOND = 1399.6906 ANGLE = 3702.7132 DIHED = 5360.0874 1-4 NB = 1771.4323 1-4 EEL = 24373.0627 VDWAALS = 52044.3235 EELEC = -484735.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 188512.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318171.8917 EKtot = 78094.8478 EPtot = -396266.7395 BOND = 1388.9159 ANGLE = 3743.8614 DIHED = 5410.5762 1-4 NB = 1787.2195 1-4 EEL = 24384.3578 VDWAALS = 52728.8697 EELEC = -485710.5398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 188513.000 TEMP(K) = 299.65 PRESS = 0.0 Etot = -318170.6486 EKtot = 77607.1550 EPtot = -395777.8036 BOND = 1409.7303 ANGLE = 3688.2614 DIHED = 5384.0347 1-4 NB = 1775.6056 1-4 EEL = 24328.4433 VDWAALS = 52366.6056 EELEC = -484730.4844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 188514.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318171.1203 EKtot = 78196.1736 EPtot = -396367.2939 BOND = 1446.4089 ANGLE = 3659.9468 DIHED = 5359.4936 1-4 NB = 1765.0365 1-4 EEL = 24336.6125 VDWAALS = 52609.0729 EELEC = -485543.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 188515.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318172.7164 EKtot = 78069.9267 EPtot = -396242.6431 BOND = 1405.5323 ANGLE = 3688.1330 DIHED = 5375.5426 1-4 NB = 1796.3917 1-4 EEL = 24401.9073 VDWAALS = 52781.5419 EELEC = -485691.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 188516.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318172.4994 EKtot = 78011.4999 EPtot = -396183.9993 BOND = 1437.8119 ANGLE = 3647.2581 DIHED = 5379.3810 1-4 NB = 1796.7231 1-4 EEL = 24360.3010 VDWAALS = 52266.9472 EELEC = -485072.4215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 188517.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318171.8204 EKtot = 78037.9477 EPtot = -396209.7680 BOND = 1408.3776 ANGLE = 3632.1797 DIHED = 5406.9799 1-4 NB = 1808.9430 1-4 EEL = 24395.4390 VDWAALS = 52523.0908 EELEC = -485384.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 188518.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318170.2620 EKtot = 77771.6337 EPtot = -395941.8956 BOND = 1435.4615 ANGLE = 3721.3260 DIHED = 5373.2298 1-4 NB = 1774.3320 1-4 EEL = 24320.7693 VDWAALS = 52387.2815 EELEC = -484954.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 188519.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318171.3383 EKtot = 78103.4802 EPtot = -396274.8185 BOND = 1413.9434 ANGLE = 3590.4111 DIHED = 5368.8263 1-4 NB = 1785.7159 1-4 EEL = 24313.8721 VDWAALS = 52696.5869 EELEC = -485444.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 188520.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318171.4516 EKtot = 77910.1994 EPtot = -396081.6510 BOND = 1400.6094 ANGLE = 3670.1491 DIHED = 5429.8005 1-4 NB = 1809.7201 1-4 EEL = 24403.6662 VDWAALS = 52268.5864 EELEC = -485064.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 188521.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318170.2568 EKtot = 78136.3983 EPtot = -396306.6551 BOND = 1397.5738 ANGLE = 3763.5897 DIHED = 5341.3053 1-4 NB = 1797.4202 1-4 EEL = 24331.7231 VDWAALS = 52715.4515 EELEC = -485653.7187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 188522.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318169.9975 EKtot = 78044.2803 EPtot = -396214.2778 BOND = 1373.1522 ANGLE = 3628.0784 DIHED = 5380.9748 1-4 NB = 1759.5306 1-4 EEL = 24371.3826 VDWAALS = 52479.6422 EELEC = -485207.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 188523.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318171.9491 EKtot = 78081.0034 EPtot = -396252.9525 BOND = 1394.0145 ANGLE = 3616.9369 DIHED = 5377.1853 1-4 NB = 1762.9412 1-4 EEL = 24319.2433 VDWAALS = 52238.4600 EELEC = -484961.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 188524.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318170.3132 EKtot = 78076.4972 EPtot = -396246.8104 BOND = 1376.9878 ANGLE = 3644.3827 DIHED = 5415.7024 1-4 NB = 1815.7254 1-4 EEL = 24419.5149 VDWAALS = 52560.3665 EELEC = -485479.4901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5601E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 188525.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318170.5964 EKtot = 78074.0421 EPtot = -396244.6385 BOND = 1383.8961 ANGLE = 3662.9716 DIHED = 5381.6988 1-4 NB = 1781.7290 1-4 EEL = 24313.2648 VDWAALS = 52625.4293 EELEC = -485393.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 188526.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318173.4352 EKtot = 78211.2855 EPtot = -396384.7208 BOND = 1376.6889 ANGLE = 3632.1249 DIHED = 5349.2336 1-4 NB = 1778.6039 1-4 EEL = 24379.0799 VDWAALS = 52732.7980 EELEC = -485633.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 188527.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318170.6115 EKtot = 78171.8705 EPtot = -396342.4820 BOND = 1361.2951 ANGLE = 3631.2288 DIHED = 5375.5540 1-4 NB = 1785.5810 1-4 EEL = 24348.2729 VDWAALS = 52504.4335 EELEC = -485348.8472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 188528.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318171.2270 EKtot = 77896.5959 EPtot = -396067.8228 BOND = 1353.3034 ANGLE = 3694.2103 DIHED = 5388.5989 1-4 NB = 1800.7524 1-4 EEL = 24353.1319 VDWAALS = 52265.5779 EELEC = -484923.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 188529.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318171.9140 EKtot = 78197.9987 EPtot = -396369.9128 BOND = 1380.3963 ANGLE = 3706.9093 DIHED = 5376.8020 1-4 NB = 1783.1711 1-4 EEL = 24365.3622 VDWAALS = 52883.4746 EELEC = -485866.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 188530.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318171.1815 EKtot = 78273.0436 EPtot = -396444.2251 BOND = 1379.1169 ANGLE = 3702.5802 DIHED = 5347.8458 1-4 NB = 1780.1121 1-4 EEL = 24316.2022 VDWAALS = 52493.1774 EELEC = -485463.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 188531.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318170.8979 EKtot = 77752.1666 EPtot = -395923.0645 BOND = 1415.9875 ANGLE = 3694.3048 DIHED = 5386.0791 1-4 NB = 1750.9632 1-4 EEL = 24284.0239 VDWAALS = 52624.3707 EELEC = -485078.7936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 188532.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318172.6150 EKtot = 78050.1389 EPtot = -396222.7540 BOND = 1365.9206 ANGLE = 3623.5869 DIHED = 5357.1192 1-4 NB = 1827.4920 1-4 EEL = 24406.1573 VDWAALS = 52419.1415 EELEC = -485222.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 188533.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318173.2567 EKtot = 78205.5510 EPtot = -396378.8078 BOND = 1380.7204 ANGLE = 3619.2572 DIHED = 5393.3722 1-4 NB = 1796.5494 1-4 EEL = 24429.2396 VDWAALS = 52361.1871 EELEC = -485359.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 188534.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318172.1586 EKtot = 78189.1380 EPtot = -396361.2965 BOND = 1404.1705 ANGLE = 3617.9023 DIHED = 5365.0243 1-4 NB = 1801.5178 1-4 EEL = 24432.3538 VDWAALS = 52753.3794 EELEC = -485735.6446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 188535.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318170.3074 EKtot = 77830.5097 EPtot = -396000.8171 BOND = 1410.4061 ANGLE = 3706.0261 DIHED = 5340.8841 1-4 NB = 1771.3933 1-4 EEL = 24371.8521 VDWAALS = 52361.5092 EELEC = -484962.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3550E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 188536.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318172.4159 EKtot = 78132.6090 EPtot = -396305.0249 BOND = 1365.6682 ANGLE = 3600.8524 DIHED = 5422.6223 1-4 NB = 1786.5412 1-4 EEL = 24388.4608 VDWAALS = 52075.6844 EELEC = -484944.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2584E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 188537.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318171.7034 EKtot = 78227.0844 EPtot = -396398.7879 BOND = 1389.8926 ANGLE = 3668.8994 DIHED = 5368.9495 1-4 NB = 1806.8837 1-4 EEL = 24355.1196 VDWAALS = 52655.0446 EELEC = -485643.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 188538.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318173.3451 EKtot = 78164.6045 EPtot = -396337.9496 BOND = 1343.3421 ANGLE = 3653.9047 DIHED = 5381.1619 1-4 NB = 1802.5451 1-4 EEL = 24438.8469 VDWAALS = 52500.3680 EELEC = -485458.1184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 188539.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318172.8767 EKtot = 78128.3881 EPtot = -396301.2647 BOND = 1435.7884 ANGLE = 3546.5941 DIHED = 5381.9866 1-4 NB = 1789.7893 1-4 EEL = 24261.5907 VDWAALS = 52305.8398 EELEC = -485022.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 188540.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318172.9927 EKtot = 78402.9684 EPtot = -396575.9611 BOND = 1434.5757 ANGLE = 3632.0751 DIHED = 5384.6811 1-4 NB = 1802.3728 1-4 EEL = 24338.0016 VDWAALS = 52572.7436 EELEC = -485740.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 188541.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318172.3783 EKtot = 78147.5466 EPtot = -396319.9249 BOND = 1383.2137 ANGLE = 3755.0453 DIHED = 5392.7389 1-4 NB = 1755.9081 1-4 EEL = 24313.5066 VDWAALS = 52473.2213 EELEC = -485393.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 188542.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318172.8313 EKtot = 77989.8464 EPtot = -396162.6778 BOND = 1350.7081 ANGLE = 3685.6735 DIHED = 5357.8147 1-4 NB = 1817.7123 1-4 EEL = 24478.5079 VDWAALS = 53089.3724 EELEC = -485942.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 188543.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318170.0081 EKtot = 77959.4067 EPtot = -396129.4149 BOND = 1423.4468 ANGLE = 3686.2509 DIHED = 5350.1122 1-4 NB = 1790.8621 1-4 EEL = 24382.0405 VDWAALS = 51785.2874 EELEC = -484547.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 188544.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318170.5249 EKtot = 77905.6520 EPtot = -396076.1770 BOND = 1392.5386 ANGLE = 3683.4256 DIHED = 5389.2001 1-4 NB = 1798.4729 1-4 EEL = 24386.2455 VDWAALS = 52211.0486 EELEC = -484937.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 188545.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318170.1432 EKtot = 77882.5666 EPtot = -396052.7097 BOND = 1418.4724 ANGLE = 3754.1293 DIHED = 5391.1897 1-4 NB = 1778.8091 1-4 EEL = 24338.5046 VDWAALS = 51893.2682 EELEC = -484627.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 188546.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318172.5822 EKtot = 78221.5831 EPtot = -396394.1653 BOND = 1398.1963 ANGLE = 3688.4995 DIHED = 5361.5470 1-4 NB = 1780.9648 1-4 EEL = 24359.5715 VDWAALS = 52396.6324 EELEC = -485379.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 188547.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318172.1805 EKtot = 77938.4539 EPtot = -396110.6345 BOND = 1369.8385 ANGLE = 3716.8471 DIHED = 5366.3894 1-4 NB = 1776.7133 1-4 EEL = 24353.2995 VDWAALS = 52598.6770 EELEC = -485292.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 188548.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318172.6632 EKtot = 78274.7244 EPtot = -396447.3876 BOND = 1382.6718 ANGLE = 3627.6657 DIHED = 5390.9086 1-4 NB = 1801.7186 1-4 EEL = 24319.1458 VDWAALS = 52381.7949 EELEC = -485351.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 188549.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318171.1843 EKtot = 77916.5606 EPtot = -396087.7449 BOND = 1419.2058 ANGLE = 3777.3242 DIHED = 5389.4928 1-4 NB = 1765.8663 1-4 EEL = 24340.3468 VDWAALS = 52514.4347 EELEC = -485294.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 188550.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318171.3042 EKtot = 77939.0094 EPtot = -396110.3136 BOND = 1388.1910 ANGLE = 3691.7522 DIHED = 5382.5505 1-4 NB = 1761.4722 1-4 EEL = 24362.0199 VDWAALS = 52528.5546 EELEC = -485224.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 188551.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318172.1537 EKtot = 78329.2865 EPtot = -396501.4403 BOND = 1409.0227 ANGLE = 3728.9299 DIHED = 5383.5246 1-4 NB = 1809.5451 1-4 EEL = 24387.6629 VDWAALS = 52798.9783 EELEC = -486019.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 188552.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318173.8371 EKtot = 78054.9855 EPtot = -396228.8226 BOND = 1421.7425 ANGLE = 3650.3603 DIHED = 5374.7049 1-4 NB = 1809.4179 1-4 EEL = 24371.7978 VDWAALS = 52134.6244 EELEC = -484991.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 188553.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318170.2465 EKtot = 78152.7929 EPtot = -396323.0394 BOND = 1401.0677 ANGLE = 3722.2868 DIHED = 5372.3031 1-4 NB = 1782.1110 1-4 EEL = 24336.4270 VDWAALS = 52357.1289 EELEC = -485294.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 188554.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318171.4541 EKtot = 78228.0847 EPtot = -396399.5388 BOND = 1404.9474 ANGLE = 3697.6220 DIHED = 5399.2117 1-4 NB = 1796.9320 1-4 EEL = 24367.3363 VDWAALS = 52563.5542 EELEC = -485629.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9437E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 188555.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318171.6210 EKtot = 78159.1565 EPtot = -396330.7775 BOND = 1448.1547 ANGLE = 3654.2574 DIHED = 5389.1738 1-4 NB = 1774.8296 1-4 EEL = 24377.2175 VDWAALS = 52819.5016 EELEC = -485793.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 188556.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318171.9267 EKtot = 78159.1292 EPtot = -396331.0559 BOND = 1412.1811 ANGLE = 3713.6659 DIHED = 5400.5597 1-4 NB = 1758.9419 1-4 EEL = 24355.0420 VDWAALS = 52140.8229 EELEC = -485112.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 188557.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318172.4582 EKtot = 78422.1118 EPtot = -396594.5699 BOND = 1360.3495 ANGLE = 3713.7694 DIHED = 5379.9613 1-4 NB = 1788.2997 1-4 EEL = 24372.3010 VDWAALS = 52748.7409 EELEC = -485957.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 188558.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318171.8506 EKtot = 78416.7611 EPtot = -396588.6117 BOND = 1370.8233 ANGLE = 3721.1329 DIHED = 5406.4968 1-4 NB = 1804.2060 1-4 EEL = 24399.9465 VDWAALS = 52829.1528 EELEC = -486120.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 188559.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318173.0513 EKtot = 78112.4611 EPtot = -396285.5125 BOND = 1391.6313 ANGLE = 3739.8820 DIHED = 5422.3857 1-4 NB = 1806.3238 1-4 EEL = 24379.9898 VDWAALS = 52467.1611 EELEC = -485492.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 188560.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318172.3298 EKtot = 77715.6436 EPtot = -395887.9734 BOND = 1448.5931 ANGLE = 3685.4792 DIHED = 5399.4803 1-4 NB = 1752.9006 1-4 EEL = 24345.2548 VDWAALS = 51710.8575 EELEC = -484230.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 188561.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318171.0815 EKtot = 77827.3214 EPtot = -395998.4029 BOND = 1387.8819 ANGLE = 3743.1034 DIHED = 5410.0634 1-4 NB = 1806.3872 1-4 EEL = 24419.6314 VDWAALS = 51814.2845 EELEC = -484579.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 188562.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318171.0782 EKtot = 78032.4413 EPtot = -396203.5195 BOND = 1406.9162 ANGLE = 3760.8490 DIHED = 5389.6286 1-4 NB = 1753.0221 1-4 EEL = 24278.0132 VDWAALS = 52148.0171 EELEC = -484939.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 188563.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318172.2965 EKtot = 78223.5328 EPtot = -396395.8293 BOND = 1333.7116 ANGLE = 3759.0133 DIHED = 5401.7867 1-4 NB = 1804.4757 1-4 EEL = 24356.1261 VDWAALS = 52119.0863 EELEC = -485170.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 188564.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318173.0524 EKtot = 78167.4823 EPtot = -396340.5347 BOND = 1427.6593 ANGLE = 3711.8303 DIHED = 5376.8147 1-4 NB = 1776.4523 1-4 EEL = 24388.5166 VDWAALS = 52330.1995 EELEC = -485352.0073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 188565.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318170.9389 EKtot = 77987.7407 EPtot = -396158.6796 BOND = 1418.4333 ANGLE = 3703.0275 DIHED = 5385.1701 1-4 NB = 1795.7337 1-4 EEL = 24336.5434 VDWAALS = 52890.4279 EELEC = -485688.0154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 188566.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318170.3769 EKtot = 77937.7382 EPtot = -396108.1151 BOND = 1351.3402 ANGLE = 3769.9648 DIHED = 5405.6762 1-4 NB = 1787.7766 1-4 EEL = 24382.3784 VDWAALS = 52217.9846 EELEC = -485023.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9418E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 188567.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318171.5886 EKtot = 78110.2027 EPtot = -396281.7913 BOND = 1401.9609 ANGLE = 3726.5932 DIHED = 5413.9800 1-4 NB = 1807.3803 1-4 EEL = 24352.2905 VDWAALS = 52345.1362 EELEC = -485329.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 188568.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318172.1784 EKtot = 78026.1298 EPtot = -396198.3082 BOND = 1360.5020 ANGLE = 3692.8587 DIHED = 5376.1062 1-4 NB = 1808.3646 1-4 EEL = 24363.5482 VDWAALS = 52775.0112 EELEC = -485574.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 188569.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318171.0841 EKtot = 78115.1282 EPtot = -396286.2123 BOND = 1405.9168 ANGLE = 3636.3535 DIHED = 5362.4434 1-4 NB = 1792.7282 1-4 EEL = 24397.2563 VDWAALS = 52501.9436 EELEC = -485382.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 188570.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318171.3591 EKtot = 78045.2912 EPtot = -396216.6502 BOND = 1396.5450 ANGLE = 3678.5020 DIHED = 5371.3526 1-4 NB = 1780.6497 1-4 EEL = 24366.0927 VDWAALS = 52721.3996 EELEC = -485531.1919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 188571.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318172.6497 EKtot = 78226.0144 EPtot = -396398.6640 BOND = 1394.5842 ANGLE = 3665.3247 DIHED = 5399.9890 1-4 NB = 1808.1890 1-4 EEL = 24370.0733 VDWAALS = 52467.2570 EELEC = -485504.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 188572.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318173.2818 EKtot = 78102.8302 EPtot = -396276.1120 BOND = 1380.2812 ANGLE = 3614.7159 DIHED = 5373.6846 1-4 NB = 1796.5457 1-4 EEL = 24361.1103 VDWAALS = 53121.0673 EELEC = -485923.5169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 188573.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318171.6415 EKtot = 78340.1653 EPtot = -396511.8068 BOND = 1339.6189 ANGLE = 3693.5064 DIHED = 5400.1683 1-4 NB = 1751.4462 1-4 EEL = 24322.9646 VDWAALS = 52780.2594 EELEC = -485799.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3344E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 188574.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318171.3604 EKtot = 78200.4116 EPtot = -396371.7720 BOND = 1337.6090 ANGLE = 3582.2411 DIHED = 5395.4755 1-4 NB = 1785.4785 1-4 EEL = 24392.6203 VDWAALS = 52550.8961 EELEC = -485416.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 188575.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318172.4573 EKtot = 78248.4744 EPtot = -396420.9317 BOND = 1367.1296 ANGLE = 3607.2442 DIHED = 5361.2375 1-4 NB = 1788.3921 1-4 EEL = 24410.5798 VDWAALS = 52269.0482 EELEC = -485224.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 188576.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318170.9721 EKtot = 77870.0229 EPtot = -396040.9950 BOND = 1407.9715 ANGLE = 3644.2291 DIHED = 5363.9017 1-4 NB = 1790.0558 1-4 EEL = 24325.5395 VDWAALS = 52577.3788 EELEC = -485150.0715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 188577.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318171.0975 EKtot = 77922.8499 EPtot = -396093.9474 BOND = 1349.0918 ANGLE = 3636.3973 DIHED = 5379.4108 1-4 NB = 1798.4046 1-4 EEL = 24411.4597 VDWAALS = 52467.1312 EELEC = -485135.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7817E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 188578.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318172.2204 EKtot = 78142.4561 EPtot = -396314.6765 BOND = 1367.8798 ANGLE = 3695.1400 DIHED = 5385.1209 1-4 NB = 1780.2927 1-4 EEL = 24320.6219 VDWAALS = 52469.9334 EELEC = -485333.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 188579.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318171.9429 EKtot = 77712.0992 EPtot = -395884.0421 BOND = 1427.5596 ANGLE = 3738.8198 DIHED = 5375.2342 1-4 NB = 1762.5002 1-4 EEL = 24276.3966 VDWAALS = 52058.9460 EELEC = -484523.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 188580.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318171.9841 EKtot = 78268.3861 EPtot = -396440.3702 BOND = 1304.3284 ANGLE = 3728.0120 DIHED = 5359.6088 1-4 NB = 1764.8625 1-4 EEL = 24347.3156 VDWAALS = 52434.9184 EELEC = -485379.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 188581.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318171.3770 EKtot = 78116.5859 EPtot = -396287.9628 BOND = 1432.7168 ANGLE = 3590.6668 DIHED = 5353.0670 1-4 NB = 1792.7392 1-4 EEL = 24387.5981 VDWAALS = 52105.5101 EELEC = -484950.2609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 188582.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318172.0324 EKtot = 78035.2235 EPtot = -396207.2559 BOND = 1361.4898 ANGLE = 3646.2318 DIHED = 5333.4168 1-4 NB = 1772.7273 1-4 EEL = 24320.9811 VDWAALS = 52532.0461 EELEC = -485174.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 188583.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318171.6038 EKtot = 77956.2569 EPtot = -396127.8607 BOND = 1376.8170 ANGLE = 3674.8636 DIHED = 5358.7385 1-4 NB = 1803.1754 1-4 EEL = 24354.6866 VDWAALS = 51995.0649 EELEC = -484691.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 188584.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318169.7213 EKtot = 78000.2311 EPtot = -396169.9523 BOND = 1366.5466 ANGLE = 3654.0050 DIHED = 5393.4840 1-4 NB = 1783.7030 1-4 EEL = 24430.1133 VDWAALS = 52630.8349 EELEC = -485428.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 188585.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318169.6822 EKtot = 77929.9885 EPtot = -396099.6707 BOND = 1427.5177 ANGLE = 3547.8617 DIHED = 5372.1096 1-4 NB = 1798.7216 1-4 EEL = 24394.9900 VDWAALS = 52377.5147 EELEC = -485018.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 188586.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318171.6025 EKtot = 78237.8985 EPtot = -396409.5009 BOND = 1313.4896 ANGLE = 3658.1557 DIHED = 5378.7325 1-4 NB = 1803.6262 1-4 EEL = 24390.1401 VDWAALS = 52817.7848 EELEC = -485771.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 188587.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318170.7000 EKtot = 77850.9947 EPtot = -396021.6946 BOND = 1389.1865 ANGLE = 3729.4872 DIHED = 5365.9167 1-4 NB = 1781.2066 1-4 EEL = 24269.0348 VDWAALS = 52117.7902 EELEC = -484674.3167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 188588.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318171.8553 EKtot = 78309.4231 EPtot = -396481.2784 BOND = 1358.2428 ANGLE = 3664.0099 DIHED = 5363.3870 1-4 NB = 1809.9778 1-4 EEL = 24421.4697 VDWAALS = 52271.8738 EELEC = -485370.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 188589.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318170.3299 EKtot = 78164.4161 EPtot = -396334.7460 BOND = 1373.2224 ANGLE = 3713.9596 DIHED = 5332.0323 1-4 NB = 1799.6964 1-4 EEL = 24400.7211 VDWAALS = 52733.7107 EELEC = -485688.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 188590.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318170.9942 EKtot = 77894.5428 EPtot = -396065.5370 BOND = 1427.9605 ANGLE = 3752.1400 DIHED = 5361.9214 1-4 NB = 1776.5961 1-4 EEL = 24305.4945 VDWAALS = 52556.8564 EELEC = -485246.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 188591.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.4797 EKtot = 78106.4030 EPtot = -396278.8827 BOND = 1348.6477 ANGLE = 3717.8540 DIHED = 5346.1444 1-4 NB = 1812.9919 1-4 EEL = 24297.6519 VDWAALS = 52417.8699 EELEC = -485220.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 188592.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318172.6016 EKtot = 78112.8804 EPtot = -396285.4821 BOND = 1372.4374 ANGLE = 3685.7645 DIHED = 5362.2089 1-4 NB = 1812.9006 1-4 EEL = 24290.2226 VDWAALS = 52997.8905 EELEC = -485806.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 188593.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318170.8950 EKtot = 78082.9204 EPtot = -396253.8154 BOND = 1378.7832 ANGLE = 3699.6688 DIHED = 5353.4382 1-4 NB = 1805.1972 1-4 EEL = 24349.9166 VDWAALS = 52363.0017 EELEC = -485203.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 188594.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318171.0822 EKtot = 78079.7227 EPtot = -396250.8049 BOND = 1436.3493 ANGLE = 3707.5295 DIHED = 5356.8907 1-4 NB = 1782.7192 1-4 EEL = 24353.6034 VDWAALS = 52577.3803 EELEC = -485465.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 188595.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318171.7580 EKtot = 78301.8530 EPtot = -396473.6110 BOND = 1392.2036 ANGLE = 3673.4272 DIHED = 5403.9329 1-4 NB = 1790.1065 1-4 EEL = 24370.3923 VDWAALS = 52035.4023 EELEC = -485139.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 188596.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318170.1991 EKtot = 78187.8234 EPtot = -396358.0225 BOND = 1386.2858 ANGLE = 3742.3970 DIHED = 5375.0350 1-4 NB = 1789.3633 1-4 EEL = 24396.9577 VDWAALS = 52500.0410 EELEC = -485548.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 188597.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318172.7843 EKtot = 78437.3979 EPtot = -396610.1822 BOND = 1399.1571 ANGLE = 3672.6069 DIHED = 5404.5992 1-4 NB = 1767.9359 1-4 EEL = 24296.5074 VDWAALS = 52341.3182 EELEC = -485492.3068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 188598.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318171.8271 EKtot = 78180.8229 EPtot = -396352.6500 BOND = 1349.1419 ANGLE = 3742.0585 DIHED = 5389.5396 1-4 NB = 1792.8874 1-4 EEL = 24396.2930 VDWAALS = 52698.3120 EELEC = -485720.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 188599.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318170.4145 EKtot = 77931.1184 EPtot = -396101.5329 BOND = 1370.2787 ANGLE = 3668.2747 DIHED = 5377.5359 1-4 NB = 1793.0322 1-4 EEL = 24368.0372 VDWAALS = 52237.9321 EELEC = -484916.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 188600.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318170.8332 EKtot = 77945.8901 EPtot = -396116.7232 BOND = 1448.7256 ANGLE = 3690.8636 DIHED = 5402.5572 1-4 NB = 1777.3774 1-4 EEL = 24340.9072 VDWAALS = 52333.8311 EELEC = -485110.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 188601.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318172.4100 EKtot = 78242.1127 EPtot = -396414.5227 BOND = 1369.9120 ANGLE = 3646.7156 DIHED = 5397.4487 1-4 NB = 1795.7490 1-4 EEL = 24360.7382 VDWAALS = 52394.9423 EELEC = -485380.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 188602.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318173.8422 EKtot = 78290.9547 EPtot = -396464.7969 BOND = 1372.2348 ANGLE = 3637.1349 DIHED = 5383.1644 1-4 NB = 1777.7862 1-4 EEL = 24329.2152 VDWAALS = 52396.5927 EELEC = -485360.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 188603.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318170.5708 EKtot = 77898.1572 EPtot = -396068.7280 BOND = 1407.5929 ANGLE = 3653.2353 DIHED = 5341.3850 1-4 NB = 1773.2894 1-4 EEL = 24356.0131 VDWAALS = 52585.2378 EELEC = -485185.4816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 188604.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318172.6485 EKtot = 78109.9463 EPtot = -396282.5948 BOND = 1377.1221 ANGLE = 3652.7837 DIHED = 5372.7423 1-4 NB = 1819.2504 1-4 EEL = 24434.9305 VDWAALS = 52441.4000 EELEC = -485380.8238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 188605.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318170.8140 EKtot = 77900.6225 EPtot = -396071.4364 BOND = 1370.6997 ANGLE = 3711.8374 DIHED = 5394.1942 1-4 NB = 1804.2521 1-4 EEL = 24356.5658 VDWAALS = 52354.5220 EELEC = -485063.5076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 188606.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318171.3457 EKtot = 78166.9774 EPtot = -396338.3231 BOND = 1382.1975 ANGLE = 3690.9802 DIHED = 5364.5676 1-4 NB = 1767.8494 1-4 EEL = 24296.4294 VDWAALS = 52624.1339 EELEC = -485464.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 188607.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318170.3696 EKtot = 78115.1419 EPtot = -396285.5116 BOND = 1401.1284 ANGLE = 3606.3240 DIHED = 5353.4738 1-4 NB = 1803.2290 1-4 EEL = 24357.5084 VDWAALS = 52560.5077 EELEC = -485367.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 188608.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318172.0005 EKtot = 78140.0132 EPtot = -396312.0137 BOND = 1380.5383 ANGLE = 3655.1507 DIHED = 5427.0394 1-4 NB = 1810.3323 1-4 EEL = 24352.7735 VDWAALS = 52401.6573 EELEC = -485339.5051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 188609.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318171.9726 EKtot = 78000.3189 EPtot = -396172.2915 BOND = 1435.0747 ANGLE = 3725.2966 DIHED = 5360.8565 1-4 NB = 1797.5005 1-4 EEL = 24328.3972 VDWAALS = 52737.7229 EELEC = -485557.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 188610.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318173.2695 EKtot = 78525.9413 EPtot = -396699.2109 BOND = 1347.7025 ANGLE = 3718.8928 DIHED = 5390.8559 1-4 NB = 1776.3881 1-4 EEL = 24391.2084 VDWAALS = 52870.6544 EELEC = -486194.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 188611.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318173.1375 EKtot = 78397.5137 EPtot = -396570.6512 BOND = 1395.9244 ANGLE = 3669.3777 DIHED = 5409.8106 1-4 NB = 1766.1511 1-4 EEL = 24397.0036 VDWAALS = 52681.0612 EELEC = -485889.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 188612.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318171.9782 EKtot = 78011.4613 EPtot = -396183.4395 BOND = 1419.7130 ANGLE = 3630.5084 DIHED = 5399.6826 1-4 NB = 1803.7668 1-4 EEL = 24342.7529 VDWAALS = 52760.1261 EELEC = -485539.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 188613.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318171.4411 EKtot = 78188.5982 EPtot = -396360.0392 BOND = 1396.2144 ANGLE = 3700.7976 DIHED = 5395.7054 1-4 NB = 1795.9270 1-4 EEL = 24459.3434 VDWAALS = 52381.0591 EELEC = -485489.0862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 188614.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318171.6555 EKtot = 78096.6955 EPtot = -396268.3510 BOND = 1358.7729 ANGLE = 3691.5439 DIHED = 5374.9750 1-4 NB = 1793.9550 1-4 EEL = 24408.1228 VDWAALS = 52218.0866 EELEC = -485113.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 188615.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318170.8966 EKtot = 77787.8528 EPtot = -395958.7494 BOND = 1391.0397 ANGLE = 3715.4236 DIHED = 5429.7116 1-4 NB = 1797.3866 1-4 EEL = 24383.7634 VDWAALS = 51782.7815 EELEC = -484458.8558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 188616.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.0619 EKtot = 78171.8994 EPtot = -396343.9613 BOND = 1384.0714 ANGLE = 3684.8771 DIHED = 5362.9471 1-4 NB = 1771.3711 1-4 EEL = 24377.8119 VDWAALS = 52596.7517 EELEC = -485521.7917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 188617.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318173.0067 EKtot = 78085.9691 EPtot = -396258.9758 BOND = 1431.6322 ANGLE = 3674.0153 DIHED = 5373.1696 1-4 NB = 1776.4916 1-4 EEL = 24306.9684 VDWAALS = 52281.1701 EELEC = -485102.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 188618.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318170.2423 EKtot = 78045.4263 EPtot = -396215.6686 BOND = 1416.8641 ANGLE = 3692.6547 DIHED = 5358.2609 1-4 NB = 1786.0057 1-4 EEL = 24339.4638 VDWAALS = 52443.8087 EELEC = -485252.7264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 188619.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318172.3754 EKtot = 77908.2070 EPtot = -396080.5824 BOND = 1402.2653 ANGLE = 3691.6969 DIHED = 5368.5521 1-4 NB = 1794.9758 1-4 EEL = 24357.0268 VDWAALS = 52378.3468 EELEC = -485073.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 188620.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318173.3261 EKtot = 78057.8446 EPtot = -396231.1707 BOND = 1382.2937 ANGLE = 3712.1885 DIHED = 5371.4695 1-4 NB = 1769.9055 1-4 EEL = 24411.6456 VDWAALS = 52030.6550 EELEC = -484909.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 188621.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318172.3670 EKtot = 78277.1050 EPtot = -396449.4720 BOND = 1420.7314 ANGLE = 3637.6227 DIHED = 5402.3665 1-4 NB = 1766.2926 1-4 EEL = 24340.5490 VDWAALS = 51841.6265 EELEC = -484858.6607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 188622.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318172.3072 EKtot = 77881.9274 EPtot = -396054.2345 BOND = 1389.0634 ANGLE = 3660.2346 DIHED = 5346.1401 1-4 NB = 1788.1450 1-4 EEL = 24406.8159 VDWAALS = 52462.7710 EELEC = -485107.4045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 188623.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318170.0587 EKtot = 77929.0341 EPtot = -396099.0927 BOND = 1411.3656 ANGLE = 3658.5293 DIHED = 5401.9654 1-4 NB = 1796.9137 1-4 EEL = 24397.0513 VDWAALS = 52235.6654 EELEC = -485000.5835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9971E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 188624.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318171.3089 EKtot = 77974.0192 EPtot = -396145.3280 BOND = 1402.5208 ANGLE = 3647.1053 DIHED = 5428.8214 1-4 NB = 1767.9892 1-4 EEL = 24375.5977 VDWAALS = 52200.3000 EELEC = -484967.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 188625.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318171.5004 EKtot = 78183.4985 EPtot = -396354.9988 BOND = 1399.8650 ANGLE = 3683.6749 DIHED = 5348.1241 1-4 NB = 1800.4523 1-4 EEL = 24341.9406 VDWAALS = 52332.9407 EELEC = -485261.9964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 188626.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318170.4009 EKtot = 78120.9473 EPtot = -396291.3481 BOND = 1412.4516 ANGLE = 3726.7292 DIHED = 5366.7131 1-4 NB = 1796.0004 1-4 EEL = 24378.3104 VDWAALS = 52646.6344 EELEC = -485618.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 188627.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318173.4769 EKtot = 78141.1598 EPtot = -396314.6367 BOND = 1380.3505 ANGLE = 3652.3960 DIHED = 5383.6796 1-4 NB = 1797.7240 1-4 EEL = 24406.0910 VDWAALS = 52088.9730 EELEC = -485023.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 188628.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318172.0745 EKtot = 78061.2174 EPtot = -396233.2919 BOND = 1461.4206 ANGLE = 3704.6261 DIHED = 5389.6489 1-4 NB = 1782.0333 1-4 EEL = 24326.2699 VDWAALS = 53268.0644 EELEC = -486165.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 188629.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318172.7066 EKtot = 78062.8510 EPtot = -396235.5575 BOND = 1365.1895 ANGLE = 3693.1902 DIHED = 5322.0735 1-4 NB = 1769.5321 1-4 EEL = 24371.1169 VDWAALS = 52218.9087 EELEC = -484975.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 188630.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318170.1375 EKtot = 77954.9590 EPtot = -396125.0965 BOND = 1368.2974 ANGLE = 3757.4642 DIHED = 5376.6067 1-4 NB = 1777.5627 1-4 EEL = 24334.3077 VDWAALS = 51801.7639 EELEC = -484541.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 188631.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318173.4206 EKtot = 78144.3415 EPtot = -396317.7621 BOND = 1392.8585 ANGLE = 3621.2563 DIHED = 5372.0644 1-4 NB = 1785.9750 1-4 EEL = 24389.1894 VDWAALS = 52457.6665 EELEC = -485336.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 188632.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318173.7245 EKtot = 78499.9263 EPtot = -396673.6508 BOND = 1430.5892 ANGLE = 3644.9122 DIHED = 5414.5594 1-4 NB = 1790.2027 1-4 EEL = 24297.3644 VDWAALS = 52558.9959 EELEC = -485810.2746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 188633.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318172.8951 EKtot = 77937.0056 EPtot = -396109.9008 BOND = 1374.3066 ANGLE = 3704.8996 DIHED = 5433.5863 1-4 NB = 1831.7561 1-4 EEL = 24452.6723 VDWAALS = 52162.2983 EELEC = -485069.4199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 188634.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318172.0766 EKtot = 78268.6096 EPtot = -396440.6862 BOND = 1364.1023 ANGLE = 3805.8387 DIHED = 5338.0311 1-4 NB = 1763.8630 1-4 EEL = 24369.8494 VDWAALS = 52184.1033 EELEC = -485266.4740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 188635.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318171.7936 EKtot = 77947.5478 EPtot = -396119.3414 BOND = 1382.0888 ANGLE = 3756.9901 DIHED = 5413.6551 1-4 NB = 1815.7273 1-4 EEL = 24433.3316 VDWAALS = 52020.3182 EELEC = -484941.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 188636.000 TEMP(K) = 299.59 PRESS = 0.0 Etot = -318171.7626 EKtot = 77591.2551 EPtot = -395763.0177 BOND = 1394.4316 ANGLE = 3743.1395 DIHED = 5439.2250 1-4 NB = 1790.8935 1-4 EEL = 24269.0809 VDWAALS = 51830.1698 EELEC = -484229.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 188637.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.7498 EKtot = 78173.0572 EPtot = -396345.8070 BOND = 1429.3823 ANGLE = 3647.4210 DIHED = 5395.3481 1-4 NB = 1776.9498 1-4 EEL = 24326.2671 VDWAALS = 52283.8725 EELEC = -485205.0478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 188638.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318171.8877 EKtot = 77930.3286 EPtot = -396102.2163 BOND = 1418.1742 ANGLE = 3713.9710 DIHED = 5370.4078 1-4 NB = 1788.9957 1-4 EEL = 24319.9807 VDWAALS = 52535.5842 EELEC = -485249.3299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 188639.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318171.0644 EKtot = 78112.7319 EPtot = -396283.7963 BOND = 1428.4877 ANGLE = 3755.0645 DIHED = 5385.1843 1-4 NB = 1761.9957 1-4 EEL = 24306.3427 VDWAALS = 52511.1797 EELEC = -485432.0509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 188640.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318172.4507 EKtot = 78183.5208 EPtot = -396355.9715 BOND = 1380.3484 ANGLE = 3652.8369 DIHED = 5386.0266 1-4 NB = 1806.5826 1-4 EEL = 24462.8687 VDWAALS = 52540.4984 EELEC = -485585.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 188641.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318172.5967 EKtot = 77908.0312 EPtot = -396080.6280 BOND = 1403.7221 ANGLE = 3701.8627 DIHED = 5424.6789 1-4 NB = 1807.9965 1-4 EEL = 24384.1813 VDWAALS = 52545.1074 EELEC = -485348.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 188642.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318172.0567 EKtot = 78285.6539 EPtot = -396457.7105 BOND = 1359.3089 ANGLE = 3736.2854 DIHED = 5358.7005 1-4 NB = 1834.3024 1-4 EEL = 24398.3348 VDWAALS = 52657.6454 EELEC = -485802.2880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 188643.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318171.6596 EKtot = 77774.2051 EPtot = -395945.8647 BOND = 1390.3902 ANGLE = 3707.3471 DIHED = 5375.2556 1-4 NB = 1794.7160 1-4 EEL = 24326.2470 VDWAALS = 52300.6855 EELEC = -484840.5062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 188644.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318171.8244 EKtot = 78107.2883 EPtot = -396279.1127 BOND = 1385.8057 ANGLE = 3707.1381 DIHED = 5374.4909 1-4 NB = 1781.5312 1-4 EEL = 24315.4816 VDWAALS = 52512.0250 EELEC = -485355.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 188645.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318171.8498 EKtot = 77916.2875 EPtot = -396088.1373 BOND = 1391.5190 ANGLE = 3636.5423 DIHED = 5404.7881 1-4 NB = 1784.8314 1-4 EEL = 24325.3435 VDWAALS = 53263.5123 EELEC = -485894.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 188646.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318170.4618 EKtot = 77861.2139 EPtot = -396031.6757 BOND = 1402.4600 ANGLE = 3696.0098 DIHED = 5367.2442 1-4 NB = 1790.5703 1-4 EEL = 24362.7787 VDWAALS = 52328.5290 EELEC = -484979.2677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 188647.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318171.8520 EKtot = 78035.9591 EPtot = -396207.8111 BOND = 1413.1830 ANGLE = 3705.3344 DIHED = 5389.5607 1-4 NB = 1776.5275 1-4 EEL = 24384.7862 VDWAALS = 52163.9046 EELEC = -485041.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 188648.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318171.2352 EKtot = 78001.8631 EPtot = -396173.0983 BOND = 1418.6290 ANGLE = 3697.6607 DIHED = 5418.9512 1-4 NB = 1766.8495 1-4 EEL = 24290.8371 VDWAALS = 52112.7612 EELEC = -484878.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 188649.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318172.3711 EKtot = 78306.0918 EPtot = -396478.4628 BOND = 1405.2241 ANGLE = 3718.6111 DIHED = 5382.0090 1-4 NB = 1779.0744 1-4 EEL = 24325.1840 VDWAALS = 52379.6406 EELEC = -485468.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 188650.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318172.5145 EKtot = 78071.5741 EPtot = -396244.0886 BOND = 1380.2574 ANGLE = 3696.5563 DIHED = 5375.3464 1-4 NB = 1811.2452 1-4 EEL = 24415.3613 VDWAALS = 52239.3292 EELEC = -485162.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 188651.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318171.8486 EKtot = 78176.0613 EPtot = -396347.9099 BOND = 1445.7255 ANGLE = 3651.7360 DIHED = 5358.4383 1-4 NB = 1773.1801 1-4 EEL = 24359.8443 VDWAALS = 52751.1196 EELEC = -485687.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 188652.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.6112 EKtot = 78172.2111 EPtot = -396344.8224 BOND = 1419.9983 ANGLE = 3667.4727 DIHED = 5354.1153 1-4 NB = 1794.4251 1-4 EEL = 24311.1425 VDWAALS = 53262.8387 EELEC = -486154.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 188653.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318172.7213 EKtot = 77733.0809 EPtot = -395905.8022 BOND = 1375.3877 ANGLE = 3717.7466 DIHED = 5360.0224 1-4 NB = 1779.6369 1-4 EEL = 24317.4496 VDWAALS = 52380.6094 EELEC = -484836.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 188654.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318170.1454 EKtot = 78064.3351 EPtot = -396234.4805 BOND = 1447.9421 ANGLE = 3743.2625 DIHED = 5386.5449 1-4 NB = 1795.6082 1-4 EEL = 24320.5539 VDWAALS = 52066.5899 EELEC = -484994.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 188655.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318172.7016 EKtot = 78352.6299 EPtot = -396525.3316 BOND = 1430.3922 ANGLE = 3670.0239 DIHED = 5380.7965 1-4 NB = 1774.7830 1-4 EEL = 24343.0097 VDWAALS = 52422.2577 EELEC = -485546.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 188656.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318171.4221 EKtot = 77907.1499 EPtot = -396078.5719 BOND = 1389.4368 ANGLE = 3699.6653 DIHED = 5396.0411 1-4 NB = 1817.9719 1-4 EEL = 24336.8503 VDWAALS = 52204.3804 EELEC = -484922.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 188657.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318171.7854 EKtot = 78149.0121 EPtot = -396320.7975 BOND = 1424.4703 ANGLE = 3729.9029 DIHED = 5368.4887 1-4 NB = 1747.6947 1-4 EEL = 24335.4221 VDWAALS = 52511.6190 EELEC = -485438.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 188658.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318171.8426 EKtot = 78098.6955 EPtot = -396270.5381 BOND = 1372.5271 ANGLE = 3712.2109 DIHED = 5336.7688 1-4 NB = 1800.2904 1-4 EEL = 24334.8051 VDWAALS = 52239.8580 EELEC = -485066.9985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 188659.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318171.0438 EKtot = 77815.8867 EPtot = -395986.9305 BOND = 1438.6468 ANGLE = 3785.8354 DIHED = 5374.3038 1-4 NB = 1764.4169 1-4 EEL = 24351.6176 VDWAALS = 52442.6841 EELEC = -485144.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 188660.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318172.4902 EKtot = 78343.2452 EPtot = -396515.7354 BOND = 1376.7714 ANGLE = 3729.6106 DIHED = 5354.7757 1-4 NB = 1813.7817 1-4 EEL = 24398.3535 VDWAALS = 52270.6880 EELEC = -485459.7163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 188661.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318173.5752 EKtot = 78196.8252 EPtot = -396370.4004 BOND = 1393.6397 ANGLE = 3717.8199 DIHED = 5361.4387 1-4 NB = 1758.2740 1-4 EEL = 24389.9891 VDWAALS = 52625.4746 EELEC = -485617.0364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 188662.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318171.3003 EKtot = 78199.4624 EPtot = -396370.7626 BOND = 1412.6497 ANGLE = 3714.3890 DIHED = 5406.7064 1-4 NB = 1786.9380 1-4 EEL = 24302.0755 VDWAALS = 52862.2765 EELEC = -485855.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 188663.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318171.6086 EKtot = 78062.8791 EPtot = -396234.4877 BOND = 1429.0756 ANGLE = 3791.8240 DIHED = 5385.4060 1-4 NB = 1790.3938 1-4 EEL = 24311.5354 VDWAALS = 52490.2001 EELEC = -485432.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 188664.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318172.2916 EKtot = 78381.0157 EPtot = -396553.3072 BOND = 1363.4467 ANGLE = 3703.0352 DIHED = 5401.0113 1-4 NB = 1787.6851 1-4 EEL = 24355.9334 VDWAALS = 51902.6482 EELEC = -485067.0672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9653E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 188665.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318170.2208 EKtot = 77817.3700 EPtot = -395987.5908 BOND = 1485.0421 ANGLE = 3709.8837 DIHED = 5345.9007 1-4 NB = 1772.7895 1-4 EEL = 24357.0603 VDWAALS = 52345.4246 EELEC = -485003.6918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 188666.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318171.2169 EKtot = 77931.3633 EPtot = -396102.5802 BOND = 1380.2047 ANGLE = 3743.4359 DIHED = 5362.8114 1-4 NB = 1808.9682 1-4 EEL = 24391.1913 VDWAALS = 52563.6110 EELEC = -485352.8027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 188667.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318172.7254 EKtot = 78076.2739 EPtot = -396248.9993 BOND = 1415.8157 ANGLE = 3668.5525 DIHED = 5350.5702 1-4 NB = 1785.9337 1-4 EEL = 24343.4017 VDWAALS = 52065.2812 EELEC = -484878.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 188668.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318172.3336 EKtot = 78201.7210 EPtot = -396374.0545 BOND = 1406.2288 ANGLE = 3597.3941 DIHED = 5380.2496 1-4 NB = 1778.3622 1-4 EEL = 24364.2090 VDWAALS = 52293.5597 EELEC = -485194.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 188669.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318173.2943 EKtot = 78160.0661 EPtot = -396333.3604 BOND = 1414.2227 ANGLE = 3704.5723 DIHED = 5388.4629 1-4 NB = 1781.6181 1-4 EEL = 24295.3287 VDWAALS = 52146.5281 EELEC = -485064.0933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 188670.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318173.0986 EKtot = 78079.7827 EPtot = -396252.8813 BOND = 1421.8071 ANGLE = 3673.2473 DIHED = 5346.3886 1-4 NB = 1793.2245 1-4 EEL = 24304.3972 VDWAALS = 52218.5622 EELEC = -485010.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 188671.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318172.1854 EKtot = 78213.9404 EPtot = -396386.1258 BOND = 1405.8726 ANGLE = 3682.7201 DIHED = 5424.6547 1-4 NB = 1761.8716 1-4 EEL = 24311.2852 VDWAALS = 52571.2691 EELEC = -485543.7992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 188672.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318171.1306 EKtot = 78010.0923 EPtot = -396181.2229 BOND = 1464.4584 ANGLE = 3711.8468 DIHED = 5350.8570 1-4 NB = 1809.2831 1-4 EEL = 24389.2501 VDWAALS = 52211.2773 EELEC = -485118.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 188673.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318172.9033 EKtot = 77920.8368 EPtot = -396093.7401 BOND = 1412.6029 ANGLE = 3677.6565 DIHED = 5358.6429 1-4 NB = 1794.8046 1-4 EEL = 24431.0998 VDWAALS = 52417.0285 EELEC = -485185.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 188674.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318171.4897 EKtot = 78010.1678 EPtot = -396181.6574 BOND = 1384.5370 ANGLE = 3758.6962 DIHED = 5362.8341 1-4 NB = 1817.3316 1-4 EEL = 24370.7429 VDWAALS = 52710.7419 EELEC = -485586.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 188675.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318171.5642 EKtot = 78288.0288 EPtot = -396459.5930 BOND = 1468.4986 ANGLE = 3667.8308 DIHED = 5400.4856 1-4 NB = 1778.2196 1-4 EEL = 24390.6575 VDWAALS = 52698.0403 EELEC = -485863.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 188676.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318171.4913 EKtot = 77761.8132 EPtot = -395933.3044 BOND = 1428.9338 ANGLE = 3739.5524 DIHED = 5409.4012 1-4 NB = 1762.5294 1-4 EEL = 24354.5975 VDWAALS = 52219.4995 EELEC = -484847.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 188677.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318171.7348 EKtot = 78046.6327 EPtot = -396218.3675 BOND = 1369.8670 ANGLE = 3819.5162 DIHED = 5381.4643 1-4 NB = 1755.6459 1-4 EEL = 24385.7818 VDWAALS = 51991.0593 EELEC = -484921.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 188678.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318171.3034 EKtot = 77747.9897 EPtot = -395919.2931 BOND = 1446.4041 ANGLE = 3734.9453 DIHED = 5346.8049 1-4 NB = 1757.4112 1-4 EEL = 24334.7893 VDWAALS = 53079.4930 EELEC = -485619.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 188679.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318170.4590 EKtot = 78246.4550 EPtot = -396416.9140 BOND = 1427.0272 ANGLE = 3743.9300 DIHED = 5368.2579 1-4 NB = 1755.1987 1-4 EEL = 24322.8444 VDWAALS = 52878.4918 EELEC = -485912.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 188680.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318170.6994 EKtot = 77858.8537 EPtot = -396029.5531 BOND = 1380.8594 ANGLE = 3705.0982 DIHED = 5391.7645 1-4 NB = 1791.8636 1-4 EEL = 24341.6654 VDWAALS = 52350.5679 EELEC = -484991.3721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3756E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 188681.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.3116 EKtot = 78052.0973 EPtot = -396224.4089 BOND = 1394.3878 ANGLE = 3725.9574 DIHED = 5400.9740 1-4 NB = 1791.2100 1-4 EEL = 24330.7006 VDWAALS = 52699.5960 EELEC = -485567.2348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 188682.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318172.8354 EKtot = 78136.2226 EPtot = -396309.0580 BOND = 1371.4627 ANGLE = 3681.4735 DIHED = 5343.5585 1-4 NB = 1793.3052 1-4 EEL = 24362.2953 VDWAALS = 51805.4769 EELEC = -484666.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 188683.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318171.7419 EKtot = 78027.1739 EPtot = -396198.9158 BOND = 1378.5679 ANGLE = 3772.5226 DIHED = 5397.8883 1-4 NB = 1783.9168 1-4 EEL = 24430.4427 VDWAALS = 52104.6690 EELEC = -485066.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 188684.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318171.8900 EKtot = 78182.3443 EPtot = -396354.2344 BOND = 1440.9374 ANGLE = 3683.2343 DIHED = 5408.8269 1-4 NB = 1802.8940 1-4 EEL = 24416.5540 VDWAALS = 52570.2939 EELEC = -485676.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 188685.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318171.1199 EKtot = 77992.6765 EPtot = -396163.7964 BOND = 1386.4826 ANGLE = 3773.2079 DIHED = 5405.1393 1-4 NB = 1810.4167 1-4 EEL = 24414.6477 VDWAALS = 52789.6770 EELEC = -485743.3675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 188686.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318173.6935 EKtot = 78251.3952 EPtot = -396425.0887 BOND = 1396.0133 ANGLE = 3683.7895 DIHED = 5431.5689 1-4 NB = 1796.5412 1-4 EEL = 24340.7797 VDWAALS = 52595.0611 EELEC = -485668.8423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 188687.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318170.9086 EKtot = 77813.8592 EPtot = -395984.7678 BOND = 1363.2777 ANGLE = 3768.2431 DIHED = 5472.0288 1-4 NB = 1810.6224 1-4 EEL = 24372.5824 VDWAALS = 53194.0417 EELEC = -485965.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 188688.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318172.9815 EKtot = 78362.2285 EPtot = -396535.2100 BOND = 1422.1635 ANGLE = 3697.3793 DIHED = 5368.7373 1-4 NB = 1769.0143 1-4 EEL = 24374.1091 VDWAALS = 52923.7800 EELEC = -486090.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 188689.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318171.0335 EKtot = 78324.7442 EPtot = -396495.7777 BOND = 1419.7161 ANGLE = 3766.4578 DIHED = 5400.4122 1-4 NB = 1782.6116 1-4 EEL = 24367.3193 VDWAALS = 52181.1735 EELEC = -485413.4681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 188690.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318173.8053 EKtot = 78331.8918 EPtot = -396505.6971 BOND = 1394.9624 ANGLE = 3777.5249 DIHED = 5384.8985 1-4 NB = 1781.2705 1-4 EEL = 24335.8853 VDWAALS = 52935.7308 EELEC = -486115.9695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 188691.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318171.8223 EKtot = 78167.9474 EPtot = -396339.7696 BOND = 1425.7031 ANGLE = 3835.9771 DIHED = 5359.7586 1-4 NB = 1798.6882 1-4 EEL = 24391.2765 VDWAALS = 52670.4920 EELEC = -485821.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 188692.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318171.1909 EKtot = 78292.5229 EPtot = -396463.7138 BOND = 1445.8988 ANGLE = 3747.3146 DIHED = 5387.3711 1-4 NB = 1759.6449 1-4 EEL = 24345.7705 VDWAALS = 52270.2661 EELEC = -485419.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 188693.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318174.5314 EKtot = 78242.8327 EPtot = -396417.3641 BOND = 1372.1119 ANGLE = 3669.5263 DIHED = 5386.4889 1-4 NB = 1813.5544 1-4 EEL = 24457.6971 VDWAALS = 52140.9836 EELEC = -485257.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 188694.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318174.5237 EKtot = 78356.0890 EPtot = -396530.6127 BOND = 1412.3914 ANGLE = 3737.1373 DIHED = 5357.5043 1-4 NB = 1767.1241 1-4 EEL = 24417.5058 VDWAALS = 52343.5575 EELEC = -485565.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 188695.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318173.4219 EKtot = 77809.5983 EPtot = -395983.0202 BOND = 1422.1177 ANGLE = 3718.6810 DIHED = 5387.4595 1-4 NB = 1766.2659 1-4 EEL = 24364.7982 VDWAALS = 52493.6775 EELEC = -485136.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 188696.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318172.3316 EKtot = 77979.0429 EPtot = -396151.3745 BOND = 1492.9794 ANGLE = 3758.6371 DIHED = 5348.8486 1-4 NB = 1783.6967 1-4 EEL = 24350.3907 VDWAALS = 52608.8200 EELEC = -485494.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 188697.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318172.9989 EKtot = 78092.9402 EPtot = -396265.9391 BOND = 1419.7478 ANGLE = 3709.8446 DIHED = 5403.0565 1-4 NB = 1782.9679 1-4 EEL = 24334.1202 VDWAALS = 52344.5642 EELEC = -485260.2403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 188698.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318171.7173 EKtot = 78047.1320 EPtot = -396218.8493 BOND = 1400.3262 ANGLE = 3715.2050 DIHED = 5384.5182 1-4 NB = 1778.9867 1-4 EEL = 24334.6854 VDWAALS = 52123.0150 EELEC = -484955.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 188699.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318172.4376 EKtot = 78109.2168 EPtot = -396281.6543 BOND = 1417.1239 ANGLE = 3690.9609 DIHED = 5381.2503 1-4 NB = 1781.0129 1-4 EEL = 24350.2600 VDWAALS = 51460.2010 EELEC = -484362.4633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 188700.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.3738 EKtot = 78107.5214 EPtot = -396279.8952 BOND = 1405.9295 ANGLE = 3712.8454 DIHED = 5440.8820 1-4 NB = 1789.9133 1-4 EEL = 24290.4450 VDWAALS = 52974.7513 EELEC = -485894.6617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 188701.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318174.0474 EKtot = 78290.5861 EPtot = -396464.6336 BOND = 1400.8711 ANGLE = 3652.0066 DIHED = 5432.8310 1-4 NB = 1763.7945 1-4 EEL = 24317.7058 VDWAALS = 51973.3894 EELEC = -485005.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 188702.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318170.7861 EKtot = 77863.7227 EPtot = -396034.5088 BOND = 1418.8708 ANGLE = 3746.0755 DIHED = 5412.2681 1-4 NB = 1772.4781 1-4 EEL = 24368.5660 VDWAALS = 52236.6650 EELEC = -484989.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 188703.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318169.9349 EKtot = 78076.5150 EPtot = -396246.4499 BOND = 1367.7267 ANGLE = 3724.2434 DIHED = 5414.7658 1-4 NB = 1769.1711 1-4 EEL = 24351.0676 VDWAALS = 52301.8813 EELEC = -485175.3059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 188704.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318171.9561 EKtot = 78223.7039 EPtot = -396395.6600 BOND = 1367.7387 ANGLE = 3706.9440 DIHED = 5361.5972 1-4 NB = 1764.7581 1-4 EEL = 24340.1510 VDWAALS = 52059.9495 EELEC = -484996.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 188705.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -318172.7014 EKtot = 78539.8648 EPtot = -396712.5662 BOND = 1438.6483 ANGLE = 3644.5312 DIHED = 5398.1730 1-4 NB = 1772.5311 1-4 EEL = 24330.2530 VDWAALS = 53135.5413 EELEC = -486432.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 188706.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318172.1325 EKtot = 78237.2430 EPtot = -396409.3755 BOND = 1384.6678 ANGLE = 3674.9733 DIHED = 5414.5907 1-4 NB = 1797.5842 1-4 EEL = 24427.1927 VDWAALS = 52279.6031 EELEC = -485387.9873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 188707.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318172.6491 EKtot = 78423.5415 EPtot = -396596.1906 BOND = 1380.7803 ANGLE = 3690.7142 DIHED = 5375.4241 1-4 NB = 1788.8461 1-4 EEL = 24369.5555 VDWAALS = 52503.8143 EELEC = -485705.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 188708.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318171.2496 EKtot = 78006.0159 EPtot = -396177.2655 BOND = 1417.5347 ANGLE = 3646.2064 DIHED = 5395.2249 1-4 NB = 1803.5550 1-4 EEL = 24354.5106 VDWAALS = 52464.0307 EELEC = -485258.3278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 188709.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318171.9157 EKtot = 78271.7734 EPtot = -396443.6891 BOND = 1359.9447 ANGLE = 3745.2533 DIHED = 5409.5444 1-4 NB = 1776.4585 1-4 EEL = 24348.3669 VDWAALS = 53041.5075 EELEC = -486124.7645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 188710.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318171.5644 EKtot = 78318.1230 EPtot = -396489.6874 BOND = 1321.4747 ANGLE = 3666.2890 DIHED = 5361.6927 1-4 NB = 1826.3165 1-4 EEL = 24474.0700 VDWAALS = 52437.7670 EELEC = -485577.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 188711.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318169.5545 EKtot = 78114.8988 EPtot = -396284.4533 BOND = 1413.6713 ANGLE = 3636.1877 DIHED = 5389.2157 1-4 NB = 1799.5135 1-4 EEL = 24403.1193 VDWAALS = 52190.1717 EELEC = -485116.3324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 188712.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318171.6297 EKtot = 78128.1149 EPtot = -396299.7446 BOND = 1402.1205 ANGLE = 3684.2670 DIHED = 5388.4240 1-4 NB = 1795.2282 1-4 EEL = 24327.9044 VDWAALS = 52394.9037 EELEC = -485292.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 188713.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318172.0506 EKtot = 78136.4582 EPtot = -396308.5088 BOND = 1375.1052 ANGLE = 3689.4486 DIHED = 5383.6856 1-4 NB = 1814.7464 1-4 EEL = 24391.8701 VDWAALS = 52695.6331 EELEC = -485658.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 188714.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318170.8512 EKtot = 77899.8237 EPtot = -396070.6749 BOND = 1458.4233 ANGLE = 3704.8506 DIHED = 5377.5921 1-4 NB = 1770.8815 1-4 EEL = 24316.6378 VDWAALS = 52422.3911 EELEC = -485121.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 188715.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318171.4165 EKtot = 78160.4948 EPtot = -396331.9113 BOND = 1396.6395 ANGLE = 3715.4234 DIHED = 5366.7253 1-4 NB = 1795.7471 1-4 EEL = 24321.5249 VDWAALS = 52333.4718 EELEC = -485261.4433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 188716.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318171.8624 EKtot = 78180.9213 EPtot = -396352.7837 BOND = 1359.7534 ANGLE = 3727.5662 DIHED = 5377.3811 1-4 NB = 1787.6419 1-4 EEL = 24345.6383 VDWAALS = 53181.7681 EELEC = -486132.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 188717.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318170.0716 EKtot = 77785.2651 EPtot = -395955.3367 BOND = 1412.6598 ANGLE = 3760.9886 DIHED = 5374.6587 1-4 NB = 1795.4671 1-4 EEL = 24346.1299 VDWAALS = 52227.3359 EELEC = -484872.5767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 188718.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318172.1281 EKtot = 78061.1479 EPtot = -396233.2759 BOND = 1357.4077 ANGLE = 3692.7480 DIHED = 5363.2197 1-4 NB = 1793.5424 1-4 EEL = 24384.6686 VDWAALS = 52993.2584 EELEC = -485818.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 188719.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318172.3997 EKtot = 78259.2589 EPtot = -396431.6586 BOND = 1340.3001 ANGLE = 3598.8246 DIHED = 5340.1120 1-4 NB = 1805.4877 1-4 EEL = 24366.9813 VDWAALS = 52028.1131 EELEC = -484911.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 188720.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318170.8341 EKtot = 78286.1605 EPtot = -396456.9946 BOND = 1348.7051 ANGLE = 3691.0936 DIHED = 5376.3360 1-4 NB = 1779.6253 1-4 EEL = 24411.4642 VDWAALS = 52062.1011 EELEC = -485126.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 188721.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318171.2331 EKtot = 78082.7736 EPtot = -396254.0067 BOND = 1365.1827 ANGLE = 3713.9431 DIHED = 5392.2971 1-4 NB = 1757.5651 1-4 EEL = 24391.6849 VDWAALS = 52721.9333 EELEC = -485596.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 188722.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318170.5779 EKtot = 78277.5959 EPtot = -396448.1739 BOND = 1331.4367 ANGLE = 3702.1182 DIHED = 5415.4447 1-4 NB = 1784.0110 1-4 EEL = 24424.4705 VDWAALS = 52558.9636 EELEC = -485664.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 188723.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318172.1798 EKtot = 78129.6164 EPtot = -396301.7962 BOND = 1388.7738 ANGLE = 3683.6318 DIHED = 5401.8296 1-4 NB = 1800.2784 1-4 EEL = 24419.0364 VDWAALS = 52529.3318 EELEC = -485524.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 188724.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318172.8254 EKtot = 78368.2821 EPtot = -396541.1074 BOND = 1401.9795 ANGLE = 3652.5981 DIHED = 5392.2085 1-4 NB = 1812.2140 1-4 EEL = 24343.4120 VDWAALS = 52025.7174 EELEC = -485169.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 188725.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318171.5794 EKtot = 78238.3877 EPtot = -396409.9671 BOND = 1400.2397 ANGLE = 3631.5001 DIHED = 5361.5053 1-4 NB = 1783.6955 1-4 EEL = 24391.6996 VDWAALS = 52552.4231 EELEC = -485531.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 188726.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318172.1650 EKtot = 78050.4746 EPtot = -396222.6396 BOND = 1351.0274 ANGLE = 3710.8382 DIHED = 5432.2957 1-4 NB = 1793.7155 1-4 EEL = 24401.6027 VDWAALS = 52658.9693 EELEC = -485571.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9953E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 188727.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318171.3231 EKtot = 78466.2621 EPtot = -396637.5852 BOND = 1401.5070 ANGLE = 3673.2236 DIHED = 5377.9550 1-4 NB = 1786.8840 1-4 EEL = 24417.4188 VDWAALS = 52514.8700 EELEC = -485809.4437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 188728.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318170.7285 EKtot = 77805.1318 EPtot = -395975.8602 BOND = 1357.3439 ANGLE = 3724.7730 DIHED = 5402.6226 1-4 NB = 1813.1611 1-4 EEL = 24401.4925 VDWAALS = 52205.9479 EELEC = -484881.2012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 188729.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318170.6968 EKtot = 77976.4337 EPtot = -396147.1305 BOND = 1391.9046 ANGLE = 3664.5185 DIHED = 5400.2049 1-4 NB = 1833.7684 1-4 EEL = 24384.9384 VDWAALS = 52298.3940 EELEC = -485120.8593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 188730.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318171.3574 EKtot = 78414.1858 EPtot = -396585.5432 BOND = 1423.1646 ANGLE = 3652.8461 DIHED = 5376.2312 1-4 NB = 1767.0862 1-4 EEL = 24435.5714 VDWAALS = 52564.3005 EELEC = -485804.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 188731.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318171.9300 EKtot = 78483.7696 EPtot = -396655.6996 BOND = 1399.3368 ANGLE = 3705.2010 DIHED = 5364.2771 1-4 NB = 1778.3421 1-4 EEL = 24346.2644 VDWAALS = 52445.0672 EELEC = -485694.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 188732.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318171.8911 EKtot = 78082.7965 EPtot = -396254.6876 BOND = 1370.3535 ANGLE = 3778.0349 DIHED = 5420.4570 1-4 NB = 1782.7731 1-4 EEL = 24333.3141 VDWAALS = 52967.0687 EELEC = -485906.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 188733.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318171.9250 EKtot = 77943.1400 EPtot = -396115.0650 BOND = 1394.1023 ANGLE = 3673.1696 DIHED = 5382.0528 1-4 NB = 1772.8833 1-4 EEL = 24363.2190 VDWAALS = 52747.3106 EELEC = -485447.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 188734.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318171.0333 EKtot = 77830.6940 EPtot = -396001.7273 BOND = 1406.5787 ANGLE = 3700.4169 DIHED = 5400.0039 1-4 NB = 1759.8789 1-4 EEL = 24385.3887 VDWAALS = 51890.6844 EELEC = -484544.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 188735.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318170.2324 EKtot = 77834.4219 EPtot = -396004.6543 BOND = 1382.8541 ANGLE = 3763.2360 DIHED = 5368.0928 1-4 NB = 1811.1250 1-4 EEL = 24422.1457 VDWAALS = 51978.3114 EELEC = -484730.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 188736.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318172.1615 EKtot = 78192.3566 EPtot = -396364.5182 BOND = 1349.2523 ANGLE = 3609.6305 DIHED = 5410.9455 1-4 NB = 1788.6784 1-4 EEL = 24401.0133 VDWAALS = 52402.4337 EELEC = -485326.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 188737.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318172.1966 EKtot = 78061.2509 EPtot = -396233.4474 BOND = 1437.6326 ANGLE = 3637.1135 DIHED = 5388.3087 1-4 NB = 1773.9321 1-4 EEL = 24382.9531 VDWAALS = 53126.8594 EELEC = -485980.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 188738.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318170.9910 EKtot = 78098.4128 EPtot = -396269.4038 BOND = 1386.3754 ANGLE = 3665.3225 DIHED = 5382.4317 1-4 NB = 1781.3983 1-4 EEL = 24370.3678 VDWAALS = 52261.9480 EELEC = -485117.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 188739.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318169.8240 EKtot = 77860.6556 EPtot = -396030.4796 BOND = 1391.4209 ANGLE = 3718.5809 DIHED = 5383.8537 1-4 NB = 1788.8336 1-4 EEL = 24360.1940 VDWAALS = 52745.9859 EELEC = -485419.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 188740.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318171.1216 EKtot = 77969.4844 EPtot = -396140.6061 BOND = 1381.8989 ANGLE = 3801.9096 DIHED = 5394.4120 1-4 NB = 1764.5586 1-4 EEL = 24268.2751 VDWAALS = 52835.0418 EELEC = -485586.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 188741.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318172.8450 EKtot = 78309.2178 EPtot = -396482.0629 BOND = 1351.3238 ANGLE = 3725.0819 DIHED = 5390.3236 1-4 NB = 1787.1009 1-4 EEL = 24353.1962 VDWAALS = 52469.0662 EELEC = -485558.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 188742.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318171.9675 EKtot = 78343.5395 EPtot = -396515.5070 BOND = 1405.6172 ANGLE = 3636.3709 DIHED = 5402.1250 1-4 NB = 1776.7584 1-4 EEL = 24328.8176 VDWAALS = 52361.3163 EELEC = -485426.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 188743.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318170.8010 EKtot = 78111.1919 EPtot = -396281.9930 BOND = 1319.7676 ANGLE = 3657.7130 DIHED = 5410.3700 1-4 NB = 1793.5479 1-4 EEL = 24330.2841 VDWAALS = 52421.4757 EELEC = -485215.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 188744.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318171.0955 EKtot = 77988.7217 EPtot = -396159.8172 BOND = 1349.2915 ANGLE = 3718.7483 DIHED = 5448.9031 1-4 NB = 1754.3282 1-4 EEL = 24314.0524 VDWAALS = 52388.4698 EELEC = -485133.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 188745.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318171.8270 EKtot = 78027.9994 EPtot = -396199.8265 BOND = 1349.6713 ANGLE = 3659.0713 DIHED = 5390.5485 1-4 NB = 1795.3596 1-4 EEL = 24388.3147 VDWAALS = 52957.2425 EELEC = -485740.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 188746.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318170.9513 EKtot = 78112.8468 EPtot = -396283.7981 BOND = 1321.7782 ANGLE = 3650.9813 DIHED = 5380.0339 1-4 NB = 1806.9874 1-4 EEL = 24370.3015 VDWAALS = 52596.5400 EELEC = -485410.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 188747.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318170.5616 EKtot = 77882.9506 EPtot = -396053.5122 BOND = 1392.1798 ANGLE = 3691.1552 DIHED = 5362.9991 1-4 NB = 1809.3979 1-4 EEL = 24273.6457 VDWAALS = 52351.6484 EELEC = -484934.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 188748.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318171.5558 EKtot = 77982.2149 EPtot = -396153.7707 BOND = 1356.2529 ANGLE = 3715.3786 DIHED = 5371.0705 1-4 NB = 1773.0944 1-4 EEL = 24371.7794 VDWAALS = 52297.4473 EELEC = -485038.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 188749.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318171.8156 EKtot = 78046.6128 EPtot = -396218.4284 BOND = 1365.4292 ANGLE = 3715.5292 DIHED = 5362.0843 1-4 NB = 1773.8080 1-4 EEL = 24407.3694 VDWAALS = 52432.8649 EELEC = -485275.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 188750.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318172.3739 EKtot = 77995.8282 EPtot = -396168.2021 BOND = 1382.0360 ANGLE = 3648.6613 DIHED = 5385.8381 1-4 NB = 1813.9953 1-4 EEL = 24442.4062 VDWAALS = 52542.9687 EELEC = -485384.1077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 188751.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318171.3729 EKtot = 78060.8000 EPtot = -396232.1729 BOND = 1377.1076 ANGLE = 3736.3109 DIHED = 5379.8201 1-4 NB = 1790.0926 1-4 EEL = 24314.1809 VDWAALS = 51835.3967 EELEC = -484665.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 188752.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318170.6294 EKtot = 77743.1328 EPtot = -395913.7622 BOND = 1346.5384 ANGLE = 3685.8160 DIHED = 5380.8905 1-4 NB = 1783.2332 1-4 EEL = 24353.6200 VDWAALS = 52169.7327 EELEC = -484633.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 188753.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318170.9438 EKtot = 78030.4315 EPtot = -396201.3753 BOND = 1351.6879 ANGLE = 3720.1690 DIHED = 5374.1203 1-4 NB = 1797.7254 1-4 EEL = 24360.2004 VDWAALS = 52210.1140 EELEC = -485015.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 188754.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318172.6667 EKtot = 78086.0384 EPtot = -396258.7051 BOND = 1366.5815 ANGLE = 3653.0964 DIHED = 5344.5089 1-4 NB = 1789.8517 1-4 EEL = 24422.1574 VDWAALS = 52478.1825 EELEC = -485313.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 188755.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318170.6934 EKtot = 78040.5855 EPtot = -396211.2789 BOND = 1399.4581 ANGLE = 3682.8843 DIHED = 5393.6264 1-4 NB = 1758.8711 1-4 EEL = 24335.4400 VDWAALS = 51914.3537 EELEC = -484695.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 188756.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318172.9232 EKtot = 78094.9673 EPtot = -396267.8905 BOND = 1356.9539 ANGLE = 3729.4223 DIHED = 5374.7848 1-4 NB = 1793.6273 1-4 EEL = 24372.1113 VDWAALS = 52813.4056 EELEC = -485708.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 188757.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318169.7993 EKtot = 77855.9100 EPtot = -396025.7093 BOND = 1357.1875 ANGLE = 3720.7944 DIHED = 5375.2976 1-4 NB = 1792.2613 1-4 EEL = 24386.5959 VDWAALS = 52803.2160 EELEC = -485461.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 188758.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318170.3139 EKtot = 78175.8197 EPtot = -396346.1336 BOND = 1420.5104 ANGLE = 3746.8609 DIHED = 5421.7724 1-4 NB = 1772.4632 1-4 EEL = 24369.4379 VDWAALS = 52788.2974 EELEC = -485865.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 188759.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318172.2264 EKtot = 78255.7672 EPtot = -396427.9936 BOND = 1370.5956 ANGLE = 3683.1507 DIHED = 5420.6616 1-4 NB = 1811.3761 1-4 EEL = 24403.2922 VDWAALS = 52944.2794 EELEC = -486061.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 188760.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318171.4372 EKtot = 78019.5940 EPtot = -396191.0312 BOND = 1419.8300 ANGLE = 3773.6410 DIHED = 5398.8692 1-4 NB = 1787.4565 1-4 EEL = 24346.8285 VDWAALS = 52029.8188 EELEC = -484947.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 188761.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318172.9682 EKtot = 78137.3630 EPtot = -396310.3312 BOND = 1371.2327 ANGLE = 3678.1952 DIHED = 5387.7435 1-4 NB = 1807.3788 1-4 EEL = 24364.9066 VDWAALS = 52811.2543 EELEC = -485731.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 188762.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318171.4133 EKtot = 78074.3198 EPtot = -396245.7330 BOND = 1400.4879 ANGLE = 3697.0282 DIHED = 5393.2868 1-4 NB = 1761.3811 1-4 EEL = 24363.6350 VDWAALS = 52381.5117 EELEC = -485243.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 188763.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318173.2400 EKtot = 78130.1131 EPtot = -396303.3531 BOND = 1420.8149 ANGLE = 3647.0572 DIHED = 5427.2053 1-4 NB = 1807.7201 1-4 EEL = 24370.8125 VDWAALS = 52344.7943 EELEC = -485321.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7751E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 188764.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318172.3472 EKtot = 78165.5903 EPtot = -396337.9375 BOND = 1330.3010 ANGLE = 3712.0481 DIHED = 5364.2763 1-4 NB = 1761.1912 1-4 EEL = 24364.8277 VDWAALS = 52569.2251 EELEC = -485439.8070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 188765.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318170.1313 EKtot = 78081.8388 EPtot = -396251.9701 BOND = 1439.9770 ANGLE = 3724.0782 DIHED = 5361.5846 1-4 NB = 1754.1012 1-4 EEL = 24367.2044 VDWAALS = 52226.3626 EELEC = -485125.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 188766.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318173.6491 EKtot = 78237.3864 EPtot = -396411.0355 BOND = 1388.9040 ANGLE = 3692.6041 DIHED = 5366.4958 1-4 NB = 1783.6659 1-4 EEL = 24389.6027 VDWAALS = 52734.0564 EELEC = -485766.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 188767.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318170.4999 EKtot = 78122.3947 EPtot = -396292.8946 BOND = 1456.4995 ANGLE = 3684.5209 DIHED = 5396.1725 1-4 NB = 1738.2672 1-4 EEL = 24297.8870 VDWAALS = 52363.4355 EELEC = -485229.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 188768.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318172.7596 EKtot = 78380.9955 EPtot = -396553.7551 BOND = 1375.9993 ANGLE = 3628.0987 DIHED = 5371.9963 1-4 NB = 1786.1625 1-4 EEL = 24444.4104 VDWAALS = 52282.5883 EELEC = -485443.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 188769.000 TEMP(K) = 299.65 PRESS = 0.0 Etot = -318170.4167 EKtot = 77607.2441 EPtot = -395777.6608 BOND = 1390.2171 ANGLE = 3699.3076 DIHED = 5391.6378 1-4 NB = 1821.1505 1-4 EEL = 24395.5846 VDWAALS = 52412.1793 EELEC = -484887.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 188770.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318171.2997 EKtot = 78126.9825 EPtot = -396298.2821 BOND = 1367.3225 ANGLE = 3662.5986 DIHED = 5402.9256 1-4 NB = 1806.0756 1-4 EEL = 24375.8960 VDWAALS = 52250.4398 EELEC = -485163.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 188771.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318170.8930 EKtot = 78070.4897 EPtot = -396241.3827 BOND = 1451.3644 ANGLE = 3639.9627 DIHED = 5344.4702 1-4 NB = 1772.4095 1-4 EEL = 24333.0975 VDWAALS = 52433.8411 EELEC = -485216.5281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 188772.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318171.0338 EKtot = 77773.6664 EPtot = -395944.7002 BOND = 1411.0582 ANGLE = 3645.1759 DIHED = 5413.7365 1-4 NB = 1773.9929 1-4 EEL = 24379.6417 VDWAALS = 52300.6834 EELEC = -484868.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 188773.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318170.6394 EKtot = 77756.9522 EPtot = -395927.5916 BOND = 1317.6294 ANGLE = 3760.7966 DIHED = 5407.1224 1-4 NB = 1775.8466 1-4 EEL = 24370.0263 VDWAALS = 51901.2916 EELEC = -484460.3044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 188774.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318170.9649 EKtot = 78157.4859 EPtot = -396328.4508 BOND = 1377.0911 ANGLE = 3666.4974 DIHED = 5396.2068 1-4 NB = 1805.3397 1-4 EEL = 24431.2614 VDWAALS = 52283.7296 EELEC = -485288.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 188775.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318171.2553 EKtot = 78034.0774 EPtot = -396205.3327 BOND = 1413.0999 ANGLE = 3664.2244 DIHED = 5413.2868 1-4 NB = 1784.4025 1-4 EEL = 24328.8312 VDWAALS = 52686.2104 EELEC = -485495.3881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 188776.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318171.5044 EKtot = 78218.4755 EPtot = -396389.9799 BOND = 1346.2854 ANGLE = 3748.4266 DIHED = 5340.6238 1-4 NB = 1795.3511 1-4 EEL = 24388.6899 VDWAALS = 52818.4203 EELEC = -485827.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 188777.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318171.1514 EKtot = 78033.5576 EPtot = -396204.7089 BOND = 1397.1695 ANGLE = 3650.9730 DIHED = 5401.9926 1-4 NB = 1790.7914 1-4 EEL = 24372.8663 VDWAALS = 52740.3712 EELEC = -485558.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 188778.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318170.8602 EKtot = 78490.6370 EPtot = -396661.4972 BOND = 1370.7821 ANGLE = 3699.4224 DIHED = 5369.4732 1-4 NB = 1801.0241 1-4 EEL = 24431.6402 VDWAALS = 52699.9027 EELEC = -486033.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 188779.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318171.3083 EKtot = 78124.1579 EPtot = -396295.4663 BOND = 1417.2901 ANGLE = 3647.8829 DIHED = 5424.1747 1-4 NB = 1789.7668 1-4 EEL = 24383.2641 VDWAALS = 51927.4250 EELEC = -484885.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 188780.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318171.3307 EKtot = 78400.1583 EPtot = -396571.4890 BOND = 1422.6656 ANGLE = 3711.6817 DIHED = 5389.8954 1-4 NB = 1798.3768 1-4 EEL = 24348.6303 VDWAALS = 52810.4313 EELEC = -486053.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 188781.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318170.0355 EKtot = 78000.4808 EPtot = -396170.5163 BOND = 1399.1562 ANGLE = 3709.7789 DIHED = 5382.9099 1-4 NB = 1748.6286 1-4 EEL = 24318.0421 VDWAALS = 51848.8125 EELEC = -484577.8446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 188782.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318170.9187 EKtot = 77954.1246 EPtot = -396125.0433 BOND = 1389.6791 ANGLE = 3643.1285 DIHED = 5408.9382 1-4 NB = 1775.0187 1-4 EEL = 24439.8229 VDWAALS = 52352.2661 EELEC = -485133.8968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 188783.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318171.8663 EKtot = 78065.6308 EPtot = -396237.4971 BOND = 1385.4128 ANGLE = 3641.6227 DIHED = 5441.9604 1-4 NB = 1779.1747 1-4 EEL = 24383.0156 VDWAALS = 52775.2417 EELEC = -485643.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 188784.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318169.2116 EKtot = 77932.6291 EPtot = -396101.8407 BOND = 1417.7188 ANGLE = 3670.8113 DIHED = 5413.0097 1-4 NB = 1772.4061 1-4 EEL = 24387.5689 VDWAALS = 51716.4221 EELEC = -484479.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 188785.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318169.8723 EKtot = 77855.4630 EPtot = -396025.3353 BOND = 1393.1451 ANGLE = 3733.3998 DIHED = 5407.9198 1-4 NB = 1769.0820 1-4 EEL = 24271.3490 VDWAALS = 52314.2202 EELEC = -484914.4512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 188786.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318171.0106 EKtot = 78025.6921 EPtot = -396196.7027 BOND = 1357.3969 ANGLE = 3685.0537 DIHED = 5393.4909 1-4 NB = 1772.9918 1-4 EEL = 24392.7934 VDWAALS = 52871.7726 EELEC = -485670.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 188787.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318171.0934 EKtot = 77889.9069 EPtot = -396061.0003 BOND = 1414.9489 ANGLE = 3695.7392 DIHED = 5363.3542 1-4 NB = 1796.5826 1-4 EEL = 24407.7726 VDWAALS = 52631.7850 EELEC = -485371.1827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 188788.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318172.1263 EKtot = 77862.9100 EPtot = -396035.0363 BOND = 1400.6066 ANGLE = 3736.1199 DIHED = 5380.6973 1-4 NB = 1792.9227 1-4 EEL = 24374.2150 VDWAALS = 52626.2310 EELEC = -485345.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 188789.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318170.2229 EKtot = 77904.2311 EPtot = -396074.4541 BOND = 1399.7583 ANGLE = 3738.5398 DIHED = 5386.0679 1-4 NB = 1807.1731 1-4 EEL = 24452.9918 VDWAALS = 52696.5910 EELEC = -485555.5758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 188790.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318173.4676 EKtot = 78206.9585 EPtot = -396380.4261 BOND = 1378.5779 ANGLE = 3641.4411 DIHED = 5426.6121 1-4 NB = 1777.0139 1-4 EEL = 24365.7338 VDWAALS = 52777.4215 EELEC = -485747.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5796E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 188791.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318171.6874 EKtot = 78081.2594 EPtot = -396252.9468 BOND = 1420.5472 ANGLE = 3692.6253 DIHED = 5383.7381 1-4 NB = 1765.4166 1-4 EEL = 24326.7279 VDWAALS = 52253.5372 EELEC = -485095.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 188792.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318171.5748 EKtot = 77989.4032 EPtot = -396160.9780 BOND = 1391.3649 ANGLE = 3679.5779 DIHED = 5409.1052 1-4 NB = 1796.1421 1-4 EEL = 24354.3740 VDWAALS = 52584.6748 EELEC = -485376.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 188793.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318170.6318 EKtot = 78005.6694 EPtot = -396176.3011 BOND = 1365.6453 ANGLE = 3668.0221 DIHED = 5388.4724 1-4 NB = 1793.0513 1-4 EEL = 24321.8954 VDWAALS = 52526.0134 EELEC = -485239.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 188794.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318172.2252 EKtot = 78192.6343 EPtot = -396364.8595 BOND = 1392.8668 ANGLE = 3630.2211 DIHED = 5413.3766 1-4 NB = 1794.5238 1-4 EEL = 24408.8244 VDWAALS = 52554.9991 EELEC = -485559.6714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 188795.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318170.6509 EKtot = 78252.5995 EPtot = -396423.2504 BOND = 1373.9350 ANGLE = 3645.4004 DIHED = 5359.1254 1-4 NB = 1788.5365 1-4 EEL = 24365.0077 VDWAALS = 52482.5610 EELEC = -485437.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 188796.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318172.2781 EKtot = 78527.1723 EPtot = -396699.4504 BOND = 1413.0079 ANGLE = 3600.5385 DIHED = 5407.9132 1-4 NB = 1785.8071 1-4 EEL = 24372.4529 VDWAALS = 53025.7624 EELEC = -486304.9324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 188797.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318173.1456 EKtot = 78345.2100 EPtot = -396518.3557 BOND = 1338.8400 ANGLE = 3653.3214 DIHED = 5382.4687 1-4 NB = 1801.7368 1-4 EEL = 24363.1185 VDWAALS = 52219.5697 EELEC = -485277.4108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 188798.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318170.8861 EKtot = 78110.0187 EPtot = -396280.9048 BOND = 1407.2281 ANGLE = 3647.0379 DIHED = 5384.6230 1-4 NB = 1776.2154 1-4 EEL = 24336.7703 VDWAALS = 52371.1540 EELEC = -485203.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 188799.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -318171.1708 EKtot = 77619.7106 EPtot = -395790.8814 BOND = 1385.7126 ANGLE = 3680.0687 DIHED = 5319.3552 1-4 NB = 1838.4838 1-4 EEL = 24432.5743 VDWAALS = 52245.6161 EELEC = -484692.6921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 188800.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318170.6047 EKtot = 77775.3068 EPtot = -395945.9115 BOND = 1384.3145 ANGLE = 3731.6771 DIHED = 5359.9267 1-4 NB = 1798.0188 1-4 EEL = 24402.6782 VDWAALS = 52127.9690 EELEC = -484750.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 188800.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318171.7245 EKtot = 78087.2416 EPtot = -396258.9661 BOND = 1389.1638 ANGLE = 3691.8264 DIHED = 5388.5486 1-4 NB = 1788.5179 1-4 EEL = 24369.2005 VDWAALS = 52447.4516 EELEC = -485333.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 188800.000 TEMP(K) = 0.67 PRESS = 0.0 Etot = 0.9861 EKtot = 172.6521 EPtot = 172.9874 BOND = 31.5328 ANGLE = 47.8035 DIHED = 24.8653 1-4 NB = 18.4850 1-4 EEL = 45.2423 VDWAALS = 306.8136 EELEC = 382.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1651 Ewald error estimate: 0.4646E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8927.81 30.27 | Nonbond 19811.12 67.18 | Bond 4.13 0.01 | Angle 29.87 0.10 | Dihedral 121.15 0.41 | Shake 168.87 0.57 | RunMD 426.19 1.45 | Other 1.21 0.00 | ------------------------------ | Total 29490.34 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 895.82 3.04 | Build List 919.84 3.12 | --------------------------------- | Total 1815.65 6.16 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11390.66 38.63 | Exclude Masked 262.27 0.89 | Other 1231.47 4.18 | --------------------------------- | Total 12884.40 43.69 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 342.40 1.16 | Grid Charges 277.53 0.94 | Scalar Sum 1306.30 4.43 | Gradient Sum 459.95 1.56 | FFT 2668.20 9.05 | --------------------------------- | Total 5054.38 17.14 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.70 0.16 | Image Reassign 9.41 0.03 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 56.16 0.19 | Master Setup CPU time: 1.01 seconds | Master NonSetup CPU time: 31025.19 seconds | Master Total CPU time: 31026.20 seconds 8.62 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31151 seconds | Master Total wall time: 31152 seconds 8.65 hours