------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/19/2009 at 16:18:49 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod378.out | INPCRD: 123_1SVT_chainA_apo_prod377.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod378.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod378.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 =370800.000 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) = 370801.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318008.1255 EKtot = 78193.5654 EPtot = -396201.6909 BOND = 1393.1623 ANGLE = 3712.9096 DIHED = 5379.4998 1-4 NB = 1784.4695 1-4 EEL = 24262.8756 VDWAALS = 51996.8460 EELEC = -484731.4537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 370802.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318007.7700 EKtot = 78307.6587 EPtot = -396315.4287 BOND = 1359.3023 ANGLE = 3693.6496 DIHED = 5403.0375 1-4 NB = 1822.9461 1-4 EEL = 24380.1995 VDWAALS = 52730.1279 EELEC = -485704.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 370803.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318005.3275 EKtot = 78053.4747 EPtot = -396058.8021 BOND = 1398.5413 ANGLE = 3716.5218 DIHED = 5361.6803 1-4 NB = 1775.2606 1-4 EEL = 24264.2276 VDWAALS = 52420.7835 EELEC = -484995.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 370804.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318005.4492 EKtot = 78110.2609 EPtot = -396115.7101 BOND = 1452.1477 ANGLE = 3623.8993 DIHED = 5393.8946 1-4 NB = 1806.3768 1-4 EEL = 24371.1027 VDWAALS = 52530.4633 EELEC = -485293.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 370805.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318004.9547 EKtot = 78147.6149 EPtot = -396152.5696 BOND = 1410.7391 ANGLE = 3694.9078 DIHED = 5396.1128 1-4 NB = 1830.8545 1-4 EEL = 24415.1833 VDWAALS = 52039.7899 EELEC = -484940.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 370806.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318004.9395 EKtot = 78019.8003 EPtot = -396024.7398 BOND = 1432.4266 ANGLE = 3752.7383 DIHED = 5359.3352 1-4 NB = 1801.6735 1-4 EEL = 24360.6751 VDWAALS = 51938.8095 EELEC = -484670.3981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 370807.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318005.9063 EKtot = 77958.9822 EPtot = -395964.8885 BOND = 1407.0856 ANGLE = 3720.8004 DIHED = 5445.9112 1-4 NB = 1776.0627 1-4 EEL = 24331.2773 VDWAALS = 52541.6382 EELEC = -485187.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 370808.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318007.7217 EKtot = 78375.3999 EPtot = -396383.1215 BOND = 1413.4813 ANGLE = 3598.6326 DIHED = 5375.1289 1-4 NB = 1797.9275 1-4 EEL = 24383.7911 VDWAALS = 52531.2828 EELEC = -485483.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 370809.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318007.2786 EKtot = 78198.3536 EPtot = -396205.6321 BOND = 1402.2017 ANGLE = 3766.6981 DIHED = 5373.4255 1-4 NB = 1794.0511 1-4 EEL = 24270.4772 VDWAALS = 52361.3278 EELEC = -485173.8136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3162E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 370810.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318006.9368 EKtot = 77950.2513 EPtot = -395957.1881 BOND = 1420.1358 ANGLE = 3653.5214 DIHED = 5337.9849 1-4 NB = 1805.0886 1-4 EEL = 24435.8272 VDWAALS = 52546.4734 EELEC = -485156.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 370811.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318006.1571 EKtot = 77760.1435 EPtot = -395766.3006 BOND = 1392.6364 ANGLE = 3761.3423 DIHED = 5354.6706 1-4 NB = 1816.6578 1-4 EEL = 24339.1277 VDWAALS = 52340.4776 EELEC = -484771.2130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 370812.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318007.0430 EKtot = 78326.0070 EPtot = -396333.0500 BOND = 1397.3553 ANGLE = 3644.1811 DIHED = 5425.1676 1-4 NB = 1771.5659 1-4 EEL = 24344.5998 VDWAALS = 52072.0609 EELEC = -484987.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 370813.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318006.3484 EKtot = 77951.6635 EPtot = -395958.0119 BOND = 1374.0954 ANGLE = 3691.4664 DIHED = 5374.2199 1-4 NB = 1820.9168 1-4 EEL = 24283.4596 VDWAALS = 52678.3180 EELEC = -485180.4879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 370814.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318006.6722 EKtot = 78047.1158 EPtot = -396053.7880 BOND = 1391.5355 ANGLE = 3719.7291 DIHED = 5442.1115 1-4 NB = 1811.9029 1-4 EEL = 24289.0512 VDWAALS = 52522.2883 EELEC = -485230.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 370815.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318006.5520 EKtot = 78153.2794 EPtot = -396159.8314 BOND = 1365.8454 ANGLE = 3686.1356 DIHED = 5383.0729 1-4 NB = 1794.0655 1-4 EEL = 24347.1388 VDWAALS = 52081.1714 EELEC = -484817.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 370816.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318005.8693 EKtot = 78112.7545 EPtot = -396118.6238 BOND = 1373.5285 ANGLE = 3705.4421 DIHED = 5351.4970 1-4 NB = 1794.0922 1-4 EEL = 24335.0343 VDWAALS = 52148.9714 EELEC = -484827.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 370817.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318007.2411 EKtot = 78192.3660 EPtot = -396199.6071 BOND = 1396.3515 ANGLE = 3700.9033 DIHED = 5370.2170 1-4 NB = 1792.2218 1-4 EEL = 24331.3381 VDWAALS = 52379.8974 EELEC = -485170.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 370818.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318007.1435 EKtot = 77999.8589 EPtot = -396007.0024 BOND = 1426.3761 ANGLE = 3741.0359 DIHED = 5400.8726 1-4 NB = 1781.5359 1-4 EEL = 24286.2154 VDWAALS = 52699.1288 EELEC = -485342.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 370819.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318006.8247 EKtot = 78273.0733 EPtot = -396279.8980 BOND = 1407.3489 ANGLE = 3666.0932 DIHED = 5356.6258 1-4 NB = 1792.8103 1-4 EEL = 24271.2587 VDWAALS = 51993.4195 EELEC = -484767.4544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 370820.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318006.8403 EKtot = 78112.3165 EPtot = -396119.1568 BOND = 1370.6014 ANGLE = 3654.4096 DIHED = 5396.7624 1-4 NB = 1791.4337 1-4 EEL = 24320.1191 VDWAALS = 52483.5349 EELEC = -485136.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 370821.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318006.3536 EKtot = 78278.2057 EPtot = -396284.5593 BOND = 1383.4045 ANGLE = 3696.2056 DIHED = 5385.8581 1-4 NB = 1831.9808 1-4 EEL = 24344.5494 VDWAALS = 52383.7394 EELEC = -485310.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 370822.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318007.9285 EKtot = 78336.2634 EPtot = -396344.1919 BOND = 1315.2473 ANGLE = 3690.4127 DIHED = 5418.0539 1-4 NB = 1800.1837 1-4 EEL = 24325.1270 VDWAALS = 52630.8290 EELEC = -485524.0455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 370823.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318007.5612 EKtot = 78186.9251 EPtot = -396194.4863 BOND = 1385.9792 ANGLE = 3713.2401 DIHED = 5416.9492 1-4 NB = 1821.0145 1-4 EEL = 24382.9341 VDWAALS = 52569.5057 EELEC = -485484.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 370824.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318006.4822 EKtot = 78029.6825 EPtot = -396036.1647 BOND = 1345.2445 ANGLE = 3699.4211 DIHED = 5403.0998 1-4 NB = 1803.8858 1-4 EEL = 24413.5934 VDWAALS = 51967.6652 EELEC = -484669.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 370825.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -318005.0797 EKtot = 77643.5580 EPtot = -395648.6377 BOND = 1361.4305 ANGLE = 3825.5602 DIHED = 5374.5856 1-4 NB = 1828.1932 1-4 EEL = 24308.8502 VDWAALS = 52654.8150 EELEC = -485002.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 370826.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318007.3263 EKtot = 78224.9127 EPtot = -396232.2390 BOND = 1371.6849 ANGLE = 3749.1500 DIHED = 5408.4768 1-4 NB = 1779.4362 1-4 EEL = 24331.1691 VDWAALS = 52310.9576 EELEC = -485183.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 370827.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318006.4656 EKtot = 77971.9316 EPtot = -395978.3972 BOND = 1408.0034 ANGLE = 3684.6428 DIHED = 5386.2365 1-4 NB = 1791.9512 1-4 EEL = 24288.5160 VDWAALS = 52356.4000 EELEC = -484894.1471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 370828.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318006.6915 EKtot = 77967.0565 EPtot = -395973.7480 BOND = 1400.5904 ANGLE = 3706.1692 DIHED = 5348.5633 1-4 NB = 1796.9750 1-4 EEL = 24393.0708 VDWAALS = 52564.1265 EELEC = -485183.2432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 370829.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318005.8583 EKtot = 78081.5903 EPtot = -396087.4486 BOND = 1444.6617 ANGLE = 3728.8801 DIHED = 5354.5902 1-4 NB = 1792.7184 1-4 EEL = 24352.8418 VDWAALS = 52191.3964 EELEC = -484952.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 370830.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318006.9604 EKtot = 78176.0016 EPtot = -396182.9621 BOND = 1353.6271 ANGLE = 3729.1300 DIHED = 5396.8953 1-4 NB = 1786.4480 1-4 EEL = 24287.9389 VDWAALS = 52599.9838 EELEC = -485336.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 370831.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318007.1544 EKtot = 78112.0997 EPtot = -396119.2541 BOND = 1471.3666 ANGLE = 3722.5120 DIHED = 5343.9425 1-4 NB = 1787.3758 1-4 EEL = 24355.1891 VDWAALS = 52428.7062 EELEC = -485228.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 370832.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318006.7034 EKtot = 78054.4668 EPtot = -396061.1703 BOND = 1424.9702 ANGLE = 3728.2749 DIHED = 5377.4553 1-4 NB = 1777.1952 1-4 EEL = 24312.9171 VDWAALS = 52335.0500 EELEC = -485017.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 370833.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318006.4932 EKtot = 78237.8487 EPtot = -396244.3419 BOND = 1422.4120 ANGLE = 3654.2357 DIHED = 5385.4917 1-4 NB = 1820.5723 1-4 EEL = 24351.3257 VDWAALS = 52648.6483 EELEC = -485527.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 370834.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318007.5834 EKtot = 78048.7781 EPtot = -396056.3616 BOND = 1421.9693 ANGLE = 3653.9782 DIHED = 5406.8205 1-4 NB = 1805.3815 1-4 EEL = 24283.9071 VDWAALS = 52939.3409 EELEC = -485567.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 370835.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318006.6942 EKtot = 78309.4769 EPtot = -396316.1711 BOND = 1346.6692 ANGLE = 3709.4472 DIHED = 5435.8676 1-4 NB = 1841.4806 1-4 EEL = 24296.4432 VDWAALS = 52286.8029 EELEC = -485232.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 370836.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318005.9918 EKtot = 78044.0709 EPtot = -396050.0627 BOND = 1417.8074 ANGLE = 3736.1591 DIHED = 5367.1316 1-4 NB = 1775.6013 1-4 EEL = 24298.6911 VDWAALS = 52369.4683 EELEC = -485014.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 370837.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318007.6780 EKtot = 78498.4927 EPtot = -396506.1707 BOND = 1374.8422 ANGLE = 3710.2630 DIHED = 5381.5415 1-4 NB = 1816.3911 1-4 EEL = 24359.7090 VDWAALS = 51978.5041 EELEC = -485127.4215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 370838.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318006.0862 EKtot = 78405.9086 EPtot = -396411.9949 BOND = 1394.6201 ANGLE = 3779.1407 DIHED = 5423.5003 1-4 NB = 1809.5878 1-4 EEL = 24375.6593 VDWAALS = 52497.7894 EELEC = -485692.2924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 370839.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318007.6393 EKtot = 78127.6523 EPtot = -396135.2916 BOND = 1426.4518 ANGLE = 3687.3949 DIHED = 5409.1312 1-4 NB = 1798.2721 1-4 EEL = 24351.2306 VDWAALS = 52034.9807 EELEC = -484842.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 370840.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318006.2670 EKtot = 78223.2146 EPtot = -396229.4815 BOND = 1412.0854 ANGLE = 3692.2406 DIHED = 5426.6128 1-4 NB = 1787.6201 1-4 EEL = 24298.9366 VDWAALS = 52137.7851 EELEC = -484984.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 370841.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318007.1807 EKtot = 78441.6998 EPtot = -396448.8805 BOND = 1386.6547 ANGLE = 3680.5565 DIHED = 5376.0411 1-4 NB = 1815.1331 1-4 EEL = 24405.8700 VDWAALS = 52228.7939 EELEC = -485341.9298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 370842.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318003.8967 EKtot = 78126.7945 EPtot = -396130.6911 BOND = 1383.2301 ANGLE = 3711.4049 DIHED = 5395.6151 1-4 NB = 1804.4989 1-4 EEL = 24384.5792 VDWAALS = 53363.1667 EELEC = -486173.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8772E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 370843.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318006.0979 EKtot = 77894.4757 EPtot = -395900.5736 BOND = 1374.4191 ANGLE = 3696.8749 DIHED = 5418.9314 1-4 NB = 1777.2185 1-4 EEL = 24309.5338 VDWAALS = 52650.8871 EELEC = -485128.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 370844.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318005.5463 EKtot = 78125.3569 EPtot = -396130.9032 BOND = 1364.3540 ANGLE = 3706.3795 DIHED = 5399.3425 1-4 NB = 1825.3757 1-4 EEL = 24280.6491 VDWAALS = 52819.0171 EELEC = -485526.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 370845.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318006.6936 EKtot = 77910.4559 EPtot = -395917.1495 BOND = 1410.1898 ANGLE = 3718.9522 DIHED = 5377.9398 1-4 NB = 1782.3910 1-4 EEL = 24317.4016 VDWAALS = 52344.6334 EELEC = -484868.6571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 370846.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318004.2107 EKtot = 78035.3603 EPtot = -396039.5710 BOND = 1395.4867 ANGLE = 3688.2242 DIHED = 5331.5373 1-4 NB = 1794.0626 1-4 EEL = 24329.0972 VDWAALS = 52767.7025 EELEC = -485345.6815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 370847.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318005.4986 EKtot = 78043.1337 EPtot = -396048.6323 BOND = 1381.7937 ANGLE = 3665.1135 DIHED = 5376.4371 1-4 NB = 1817.8956 1-4 EEL = 24337.4496 VDWAALS = 52325.6522 EELEC = -484952.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 370848.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318005.7013 EKtot = 78032.2268 EPtot = -396037.9281 BOND = 1351.8728 ANGLE = 3673.0099 DIHED = 5436.0780 1-4 NB = 1808.4354 1-4 EEL = 24332.0746 VDWAALS = 52040.7603 EELEC = -484680.1591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 370849.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318005.5098 EKtot = 78171.2976 EPtot = -396176.8074 BOND = 1405.4115 ANGLE = 3699.2458 DIHED = 5369.9607 1-4 NB = 1802.1171 1-4 EEL = 24363.8642 VDWAALS = 52536.6898 EELEC = -485354.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 370850.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318006.8006 EKtot = 78057.7659 EPtot = -396064.5665 BOND = 1420.5223 ANGLE = 3652.1395 DIHED = 5411.7736 1-4 NB = 1803.5493 1-4 EEL = 24280.9353 VDWAALS = 52681.3465 EELEC = -485314.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 370851.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318005.8280 EKtot = 78158.9720 EPtot = -396164.8000 BOND = 1429.6015 ANGLE = 3676.3556 DIHED = 5416.8665 1-4 NB = 1771.0132 1-4 EEL = 24346.8895 VDWAALS = 52622.1480 EELEC = -485427.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 370852.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318006.4344 EKtot = 78288.7353 EPtot = -396295.1696 BOND = 1338.0631 ANGLE = 3730.2135 DIHED = 5403.7841 1-4 NB = 1781.5882 1-4 EEL = 24341.0375 VDWAALS = 52131.9976 EELEC = -485021.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 370853.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318006.5469 EKtot = 78155.0319 EPtot = -396161.5788 BOND = 1384.6992 ANGLE = 3682.6762 DIHED = 5354.4549 1-4 NB = 1774.6569 1-4 EEL = 24286.6652 VDWAALS = 52177.3945 EELEC = -484822.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 370854.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318007.0376 EKtot = 77951.8361 EPtot = -395958.8737 BOND = 1464.9329 ANGLE = 3745.3041 DIHED = 5352.6887 1-4 NB = 1760.4775 1-4 EEL = 24272.5877 VDWAALS = 52962.9302 EELEC = -485517.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 370855.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318006.9062 EKtot = 78361.0554 EPtot = -396367.9617 BOND = 1422.7279 ANGLE = 3629.2061 DIHED = 5333.5442 1-4 NB = 1782.0338 1-4 EEL = 24323.8658 VDWAALS = 52218.2240 EELEC = -485077.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 370856.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318007.4249 EKtot = 78256.1696 EPtot = -396263.5945 BOND = 1382.1004 ANGLE = 3666.9028 DIHED = 5378.2023 1-4 NB = 1798.7756 1-4 EEL = 24399.3774 VDWAALS = 52672.8750 EELEC = -485561.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 370857.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318006.4526 EKtot = 78031.1887 EPtot = -396037.6413 BOND = 1422.1649 ANGLE = 3664.4296 DIHED = 5363.8829 1-4 NB = 1784.0291 1-4 EEL = 24394.6941 VDWAALS = 52441.2754 EELEC = -485108.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 370858.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318005.7015 EKtot = 77925.4572 EPtot = -395931.1588 BOND = 1377.9389 ANGLE = 3754.2677 DIHED = 5344.0720 1-4 NB = 1788.6172 1-4 EEL = 24322.7387 VDWAALS = 51787.6105 EELEC = -484306.4038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 370859.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318005.6581 EKtot = 78389.5895 EPtot = -396395.2476 BOND = 1440.4979 ANGLE = 3698.3815 DIHED = 5348.3748 1-4 NB = 1765.4275 1-4 EEL = 24303.4929 VDWAALS = 52858.9563 EELEC = -485810.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 370860.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318006.9583 EKtot = 78264.9061 EPtot = -396271.8644 BOND = 1390.2477 ANGLE = 3764.9038 DIHED = 5389.7408 1-4 NB = 1798.8641 1-4 EEL = 24329.0795 VDWAALS = 51851.8115 EELEC = -484796.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 370861.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318005.5652 EKtot = 78301.8185 EPtot = -396307.3837 BOND = 1393.1907 ANGLE = 3697.5428 DIHED = 5386.2175 1-4 NB = 1808.8916 1-4 EEL = 24345.1942 VDWAALS = 52797.0498 EELEC = -485735.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 370862.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318005.6631 EKtot = 78071.8108 EPtot = -396077.4739 BOND = 1378.7381 ANGLE = 3684.3667 DIHED = 5371.1278 1-4 NB = 1818.2888 1-4 EEL = 24359.9313 VDWAALS = 52393.2158 EELEC = -485083.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 370863.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318004.7169 EKtot = 77784.0286 EPtot = -395788.7455 BOND = 1464.3438 ANGLE = 3726.8011 DIHED = 5404.7664 1-4 NB = 1756.4222 1-4 EEL = 24247.3950 VDWAALS = 52636.1463 EELEC = -485024.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 370864.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318005.6398 EKtot = 78249.4154 EPtot = -396255.0552 BOND = 1358.7539 ANGLE = 3776.5783 DIHED = 5414.4073 1-4 NB = 1788.3569 1-4 EEL = 24402.7963 VDWAALS = 52481.7630 EELEC = -485477.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 370865.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318007.0791 EKtot = 78244.9227 EPtot = -396252.0019 BOND = 1394.2648 ANGLE = 3676.0866 DIHED = 5382.6567 1-4 NB = 1754.3143 1-4 EEL = 24290.2663 VDWAALS = 52489.6687 EELEC = -485239.2593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 370866.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318006.4496 EKtot = 78238.6308 EPtot = -396245.0804 BOND = 1403.5809 ANGLE = 3707.9305 DIHED = 5409.6466 1-4 NB = 1811.9391 1-4 EEL = 24294.6395 VDWAALS = 52474.5364 EELEC = -485347.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 370867.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318006.0286 EKtot = 78197.2079 EPtot = -396203.2365 BOND = 1402.5853 ANGLE = 3813.7818 DIHED = 5332.5929 1-4 NB = 1775.9797 1-4 EEL = 24333.6134 VDWAALS = 52703.5902 EELEC = -485565.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 370868.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318005.4562 EKtot = 78109.2022 EPtot = -396114.6584 BOND = 1363.0461 ANGLE = 3758.5576 DIHED = 5385.2432 1-4 NB = 1813.8025 1-4 EEL = 24376.6592 VDWAALS = 52367.2535 EELEC = -485179.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 370869.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318007.1125 EKtot = 78224.2173 EPtot = -396231.3298 BOND = 1406.9425 ANGLE = 3683.9964 DIHED = 5415.8362 1-4 NB = 1830.9863 1-4 EEL = 24296.4005 VDWAALS = 52412.1513 EELEC = -485277.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 370870.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318006.2852 EKtot = 78248.7710 EPtot = -396255.0561 BOND = 1418.3060 ANGLE = 3633.0580 DIHED = 5405.2880 1-4 NB = 1783.4628 1-4 EEL = 24244.4098 VDWAALS = 52272.0216 EELEC = -485011.6024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 370871.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318005.1149 EKtot = 78234.3656 EPtot = -396239.4805 BOND = 1420.6456 ANGLE = 3713.0738 DIHED = 5348.5414 1-4 NB = 1792.9595 1-4 EEL = 24304.2018 VDWAALS = 52245.6393 EELEC = -485064.5419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 370872.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318005.5512 EKtot = 78087.2498 EPtot = -396092.8010 BOND = 1421.4026 ANGLE = 3691.7731 DIHED = 5361.8318 1-4 NB = 1803.5740 1-4 EEL = 24354.0889 VDWAALS = 52190.5637 EELEC = -484916.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1810E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 370873.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318007.7835 EKtot = 78072.8399 EPtot = -396080.6234 BOND = 1426.8325 ANGLE = 3630.3479 DIHED = 5415.0135 1-4 NB = 1823.6219 1-4 EEL = 24377.2770 VDWAALS = 52526.8427 EELEC = -485280.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 370874.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318005.1226 EKtot = 78220.1236 EPtot = -396225.2462 BOND = 1449.3012 ANGLE = 3678.7872 DIHED = 5394.4413 1-4 NB = 1801.1859 1-4 EEL = 24411.4014 VDWAALS = 52450.2910 EELEC = -485410.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 370875.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318005.4209 EKtot = 78115.0371 EPtot = -396120.4580 BOND = 1383.1869 ANGLE = 3799.7082 DIHED = 5388.4413 1-4 NB = 1814.8537 1-4 EEL = 24373.7789 VDWAALS = 52180.5494 EELEC = -485060.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 370876.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318005.7658 EKtot = 78444.7748 EPtot = -396450.5407 BOND = 1430.2024 ANGLE = 3704.5710 DIHED = 5360.4664 1-4 NB = 1778.9976 1-4 EEL = 24301.8804 VDWAALS = 52167.6129 EELEC = -485194.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 370877.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318006.7503 EKtot = 78050.8109 EPtot = -396057.5612 BOND = 1402.7191 ANGLE = 3671.8638 DIHED = 5325.9435 1-4 NB = 1792.4885 1-4 EEL = 24328.2943 VDWAALS = 52615.7322 EELEC = -485194.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 370878.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318006.7570 EKtot = 77941.6457 EPtot = -395948.4027 BOND = 1392.3332 ANGLE = 3648.0111 DIHED = 5337.8435 1-4 NB = 1808.2496 1-4 EEL = 24364.5047 VDWAALS = 52389.6502 EELEC = -484888.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 370879.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318005.8610 EKtot = 78105.2119 EPtot = -396111.0730 BOND = 1391.1171 ANGLE = 3693.3452 DIHED = 5377.4512 1-4 NB = 1795.1509 1-4 EEL = 24386.9981 VDWAALS = 52125.9233 EELEC = -484881.0587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 370880.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318004.4591 EKtot = 78013.1395 EPtot = -396017.5986 BOND = 1418.3606 ANGLE = 3710.2233 DIHED = 5389.0569 1-4 NB = 1806.2459 1-4 EEL = 24356.2185 VDWAALS = 52094.2747 EELEC = -484791.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 370881.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318006.3748 EKtot = 78064.7145 EPtot = -396071.0893 BOND = 1415.1986 ANGLE = 3718.9203 DIHED = 5396.7808 1-4 NB = 1774.4444 1-4 EEL = 24328.5416 VDWAALS = 52320.5713 EELEC = -485025.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 370882.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318006.2756 EKtot = 78077.5629 EPtot = -396083.8385 BOND = 1368.5689 ANGLE = 3699.6687 DIHED = 5401.3021 1-4 NB = 1789.1121 1-4 EEL = 24398.4476 VDWAALS = 52600.0718 EELEC = -485341.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 370883.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318007.0677 EKtot = 78339.1666 EPtot = -396346.2343 BOND = 1422.0508 ANGLE = 3720.8437 DIHED = 5396.7868 1-4 NB = 1798.2917 1-4 EEL = 24308.1673 VDWAALS = 52967.3838 EELEC = -485959.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 370884.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318006.7549 EKtot = 78231.1362 EPtot = -396237.8912 BOND = 1383.8251 ANGLE = 3739.5631 DIHED = 5424.6520 1-4 NB = 1817.0888 1-4 EEL = 24371.4938 VDWAALS = 51748.1277 EELEC = -484722.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 370885.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318005.5307 EKtot = 78114.5127 EPtot = -396120.0434 BOND = 1370.6369 ANGLE = 3740.3886 DIHED = 5404.1218 1-4 NB = 1760.8078 1-4 EEL = 24326.5980 VDWAALS = 52539.7760 EELEC = -485262.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 370886.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318004.8692 EKtot = 77857.2688 EPtot = -395862.1381 BOND = 1409.7182 ANGLE = 3733.0041 DIHED = 5394.1306 1-4 NB = 1808.2957 1-4 EEL = 24256.3975 VDWAALS = 52489.9239 EELEC = -484953.6079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 370887.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318006.5420 EKtot = 78241.0264 EPtot = -396247.5684 BOND = 1409.0510 ANGLE = 3697.7677 DIHED = 5403.0007 1-4 NB = 1786.2301 1-4 EEL = 24402.0954 VDWAALS = 52565.9941 EELEC = -485511.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 370888.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318004.7118 EKtot = 78136.1312 EPtot = -396140.8430 BOND = 1387.5903 ANGLE = 3761.7752 DIHED = 5398.7190 1-4 NB = 1807.7456 1-4 EEL = 24263.9132 VDWAALS = 53175.0256 EELEC = -485935.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 370889.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318005.3182 EKtot = 77954.9468 EPtot = -395960.2651 BOND = 1360.1274 ANGLE = 3676.3885 DIHED = 5412.3498 1-4 NB = 1818.8917 1-4 EEL = 24302.6868 VDWAALS = 52089.5963 EELEC = -484620.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 370890.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318006.7427 EKtot = 78297.3768 EPtot = -396304.1195 BOND = 1383.0515 ANGLE = 3669.7677 DIHED = 5341.6174 1-4 NB = 1803.7742 1-4 EEL = 24355.3998 VDWAALS = 52723.5354 EELEC = -485581.2655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 370891.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318005.1213 EKtot = 78145.6220 EPtot = -396150.7433 BOND = 1412.2087 ANGLE = 3695.4289 DIHED = 5395.5613 1-4 NB = 1782.1855 1-4 EEL = 24243.9873 VDWAALS = 52427.7705 EELEC = -485107.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 370892.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318004.9599 EKtot = 77902.5875 EPtot = -395907.5474 BOND = 1372.0519 ANGLE = 3664.7955 DIHED = 5375.8149 1-4 NB = 1786.1358 1-4 EEL = 24364.6372 VDWAALS = 51972.7603 EELEC = -484443.7431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 370893.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318006.3285 EKtot = 78169.4903 EPtot = -396175.8188 BOND = 1418.7312 ANGLE = 3673.7333 DIHED = 5331.6075 1-4 NB = 1803.3570 1-4 EEL = 24255.8497 VDWAALS = 51756.8980 EELEC = -484415.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 370894.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318005.8189 EKtot = 78248.8595 EPtot = -396254.6784 BOND = 1374.6949 ANGLE = 3652.2954 DIHED = 5408.0452 1-4 NB = 1803.6620 1-4 EEL = 24343.0672 VDWAALS = 52498.3643 EELEC = -485334.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 370895.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318006.6270 EKtot = 78247.4395 EPtot = -396254.0664 BOND = 1391.7020 ANGLE = 3664.1315 DIHED = 5370.3049 1-4 NB = 1779.3324 1-4 EEL = 24338.0975 VDWAALS = 52493.9149 EELEC = -485291.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 370896.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318007.7620 EKtot = 78082.3017 EPtot = -396090.0637 BOND = 1396.5930 ANGLE = 3665.5154 DIHED = 5374.6363 1-4 NB = 1737.7665 1-4 EEL = 24332.4499 VDWAALS = 52420.4558 EELEC = -485017.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 370897.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318005.5977 EKtot = 78180.0989 EPtot = -396185.6966 BOND = 1389.5460 ANGLE = 3660.1017 DIHED = 5398.2365 1-4 NB = 1787.2452 1-4 EEL = 24353.2395 VDWAALS = 52630.7387 EELEC = -485404.8042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 370898.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318006.7931 EKtot = 78367.0208 EPtot = -396373.8138 BOND = 1385.5330 ANGLE = 3613.1553 DIHED = 5352.7709 1-4 NB = 1810.7023 1-4 EEL = 24395.1940 VDWAALS = 52758.8991 EELEC = -485690.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 370899.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318004.0266 EKtot = 78010.1896 EPtot = -396014.2162 BOND = 1417.1853 ANGLE = 3709.9133 DIHED = 5337.6365 1-4 NB = 1785.7950 1-4 EEL = 24357.1158 VDWAALS = 52218.7795 EELEC = -484840.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 370900.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318006.4282 EKtot = 77795.9401 EPtot = -395802.3683 BOND = 1357.6846 ANGLE = 3691.5254 DIHED = 5365.9955 1-4 NB = 1796.0490 1-4 EEL = 24381.2039 VDWAALS = 52550.5007 EELEC = -484945.3274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 370901.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318006.5629 EKtot = 77987.3568 EPtot = -395993.9197 BOND = 1414.7890 ANGLE = 3623.3559 DIHED = 5372.8520 1-4 NB = 1821.7801 1-4 EEL = 24351.3535 VDWAALS = 52523.2080 EELEC = -485101.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 370902.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318007.0005 EKtot = 78105.7886 EPtot = -396112.7891 BOND = 1367.5976 ANGLE = 3649.4324 DIHED = 5344.7907 1-4 NB = 1804.8673 1-4 EEL = 24394.5028 VDWAALS = 52202.5227 EELEC = -484876.5026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 370903.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318006.5773 EKtot = 77929.2962 EPtot = -395935.8735 BOND = 1388.1466 ANGLE = 3714.7692 DIHED = 5362.6435 1-4 NB = 1819.6983 1-4 EEL = 24362.2174 VDWAALS = 51868.5996 EELEC = -484451.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 370904.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318006.2267 EKtot = 77725.7715 EPtot = -395731.9982 BOND = 1401.1918 ANGLE = 3708.2597 DIHED = 5364.0355 1-4 NB = 1800.8818 1-4 EEL = 24337.7721 VDWAALS = 52255.3200 EELEC = -484599.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 370905.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318006.7597 EKtot = 78017.0199 EPtot = -396023.7796 BOND = 1367.6618 ANGLE = 3753.9592 DIHED = 5368.3048 1-4 NB = 1789.7325 1-4 EEL = 24355.4600 VDWAALS = 51981.6071 EELEC = -484640.5051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 370906.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318006.9790 EKtot = 78243.1854 EPtot = -396250.1644 BOND = 1404.1151 ANGLE = 3689.8641 DIHED = 5380.2855 1-4 NB = 1809.7613 1-4 EEL = 24359.3105 VDWAALS = 52313.0866 EELEC = -485206.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 370907.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318006.0783 EKtot = 78235.3611 EPtot = -396241.4394 BOND = 1360.6423 ANGLE = 3747.1310 DIHED = 5391.1068 1-4 NB = 1814.1213 1-4 EEL = 24378.3500 VDWAALS = 52501.8134 EELEC = -485434.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 370908.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318004.9949 EKtot = 77792.9419 EPtot = -395797.9368 BOND = 1389.5185 ANGLE = 3660.6701 DIHED = 5428.4825 1-4 NB = 1803.8276 1-4 EEL = 24360.6268 VDWAALS = 52230.3324 EELEC = -484671.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 370909.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318004.9358 EKtot = 77911.3921 EPtot = -395916.3279 BOND = 1411.8239 ANGLE = 3650.1247 DIHED = 5419.1472 1-4 NB = 1782.4974 1-4 EEL = 24322.2802 VDWAALS = 52552.9687 EELEC = -485055.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 370910.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318004.9048 EKtot = 78324.1349 EPtot = -396329.0397 BOND = 1412.5912 ANGLE = 3642.0442 DIHED = 5415.3976 1-4 NB = 1829.1503 1-4 EEL = 24408.2662 VDWAALS = 52494.0299 EELEC = -485530.5190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 370911.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318006.7222 EKtot = 77903.0715 EPtot = -395909.7937 BOND = 1374.5722 ANGLE = 3629.9310 DIHED = 5390.0104 1-4 NB = 1808.7783 1-4 EEL = 24359.3067 VDWAALS = 52496.1043 EELEC = -484968.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 370912.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318007.3737 EKtot = 78110.3421 EPtot = -396117.7158 BOND = 1350.4292 ANGLE = 3684.1227 DIHED = 5389.8273 1-4 NB = 1785.5554 1-4 EEL = 24338.6312 VDWAALS = 52114.4073 EELEC = -484780.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 370913.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318007.6019 EKtot = 78091.2639 EPtot = -396098.8658 BOND = 1401.7233 ANGLE = 3744.2631 DIHED = 5431.7985 1-4 NB = 1760.1115 1-4 EEL = 24307.0811 VDWAALS = 52603.1534 EELEC = -485346.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 370914.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318005.8825 EKtot = 78189.9453 EPtot = -396195.8277 BOND = 1396.0583 ANGLE = 3753.4520 DIHED = 5373.2600 1-4 NB = 1802.3825 1-4 EEL = 24310.8335 VDWAALS = 52234.3083 EELEC = -485066.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 370915.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318006.8604 EKtot = 78163.6195 EPtot = -396170.4800 BOND = 1364.9063 ANGLE = 3679.9706 DIHED = 5307.1254 1-4 NB = 1798.1292 1-4 EEL = 24309.1864 VDWAALS = 52277.9937 EELEC = -484907.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 370916.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318006.1509 EKtot = 78109.1816 EPtot = -396115.3325 BOND = 1334.1973 ANGLE = 3754.8276 DIHED = 5411.7595 1-4 NB = 1799.5636 1-4 EEL = 24303.6724 VDWAALS = 51962.0728 EELEC = -484681.4256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 370917.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318006.1481 EKtot = 78025.6899 EPtot = -396031.8380 BOND = 1316.1429 ANGLE = 3757.0179 DIHED = 5386.9082 1-4 NB = 1818.6682 1-4 EEL = 24368.9782 VDWAALS = 52866.1594 EELEC = -485545.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 370918.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318006.0123 EKtot = 78001.7937 EPtot = -396007.8059 BOND = 1345.0925 ANGLE = 3726.8050 DIHED = 5393.8925 1-4 NB = 1755.6334 1-4 EEL = 24228.3155 VDWAALS = 52344.9397 EELEC = -484802.4846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 370919.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318007.0299 EKtot = 78256.2818 EPtot = -396263.3117 BOND = 1382.2246 ANGLE = 3631.2718 DIHED = 5387.5003 1-4 NB = 1796.2454 1-4 EEL = 24329.7544 VDWAALS = 52242.5326 EELEC = -485032.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 370920.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318005.7700 EKtot = 78260.5094 EPtot = -396266.2794 BOND = 1364.1871 ANGLE = 3719.7064 DIHED = 5396.2035 1-4 NB = 1767.9678 1-4 EEL = 24370.1252 VDWAALS = 51815.1322 EELEC = -484699.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 370921.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318005.9073 EKtot = 78159.5547 EPtot = -396165.4620 BOND = 1370.5777 ANGLE = 3691.5568 DIHED = 5386.9935 1-4 NB = 1794.8876 1-4 EEL = 24369.0174 VDWAALS = 52371.2607 EELEC = -485149.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 370922.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318003.8116 EKtot = 77744.3619 EPtot = -395748.1735 BOND = 1414.3942 ANGLE = 3647.4136 DIHED = 5406.2518 1-4 NB = 1827.6504 1-4 EEL = 24439.7058 VDWAALS = 52744.2029 EELEC = -485227.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 370923.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318005.3821 EKtot = 77843.5304 EPtot = -395848.9125 BOND = 1423.0957 ANGLE = 3649.4853 DIHED = 5424.0657 1-4 NB = 1781.1595 1-4 EEL = 24328.3310 VDWAALS = 52604.6971 EELEC = -485059.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 370924.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318006.1556 EKtot = 78067.3879 EPtot = -396073.5435 BOND = 1402.6061 ANGLE = 3704.6773 DIHED = 5410.7336 1-4 NB = 1815.7275 1-4 EEL = 24334.2768 VDWAALS = 52963.0281 EELEC = -485704.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 370925.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318007.2913 EKtot = 78395.3225 EPtot = -396402.6138 BOND = 1400.2848 ANGLE = 3663.0729 DIHED = 5373.5501 1-4 NB = 1792.2738 1-4 EEL = 24317.4821 VDWAALS = 52214.3444 EELEC = -485163.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 370926.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318006.3577 EKtot = 78066.8571 EPtot = -396073.2148 BOND = 1377.8459 ANGLE = 3702.7350 DIHED = 5391.1204 1-4 NB = 1797.1773 1-4 EEL = 24348.9775 VDWAALS = 52693.9644 EELEC = -485385.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 370927.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318005.7280 EKtot = 78111.6567 EPtot = -396117.3847 BOND = 1447.1182 ANGLE = 3708.6823 DIHED = 5391.7716 1-4 NB = 1788.6134 1-4 EEL = 24349.3166 VDWAALS = 52249.7087 EELEC = -485052.5956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 370928.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318006.3288 EKtot = 77828.6795 EPtot = -395835.0083 BOND = 1412.0177 ANGLE = 3702.2036 DIHED = 5352.9910 1-4 NB = 1785.7354 1-4 EEL = 24339.1659 VDWAALS = 52253.2373 EELEC = -484680.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 370929.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318006.2527 EKtot = 78131.7212 EPtot = -396137.9739 BOND = 1400.4735 ANGLE = 3708.9438 DIHED = 5383.2607 1-4 NB = 1778.0974 1-4 EEL = 24302.7646 VDWAALS = 51972.0451 EELEC = -484683.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 370930.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318005.4134 EKtot = 77967.7096 EPtot = -395973.1231 BOND = 1361.9398 ANGLE = 3715.6734 DIHED = 5365.2425 1-4 NB = 1809.4446 1-4 EEL = 24329.0871 VDWAALS = 52643.8947 EELEC = -485198.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 370931.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318005.5985 EKtot = 78186.1854 EPtot = -396191.7839 BOND = 1369.7495 ANGLE = 3740.9903 DIHED = 5398.8335 1-4 NB = 1773.7123 1-4 EEL = 24310.9394 VDWAALS = 52261.7221 EELEC = -485047.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 370932.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318005.6039 EKtot = 78129.2478 EPtot = -396134.8517 BOND = 1354.4618 ANGLE = 3752.3233 DIHED = 5389.7877 1-4 NB = 1791.1244 1-4 EEL = 24330.2910 VDWAALS = 52740.5633 EELEC = -485493.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 370933.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318005.5709 EKtot = 78266.3534 EPtot = -396271.9243 BOND = 1346.2605 ANGLE = 3700.3506 DIHED = 5423.1161 1-4 NB = 1800.9072 1-4 EEL = 24440.6141 VDWAALS = 52127.4703 EELEC = -485110.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 370934.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318006.4368 EKtot = 78061.0166 EPtot = -396067.4534 BOND = 1381.5269 ANGLE = 3738.1375 DIHED = 5361.7826 1-4 NB = 1799.3608 1-4 EEL = 24357.1556 VDWAALS = 52611.9682 EELEC = -485317.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 370935.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318007.7499 EKtot = 78051.6646 EPtot = -396059.4144 BOND = 1400.9204 ANGLE = 3652.7433 DIHED = 5369.0038 1-4 NB = 1824.1232 1-4 EEL = 24318.6376 VDWAALS = 52544.2206 EELEC = -485169.0634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 370936.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -318007.3324 EKtot = 78618.5167 EPtot = -396625.8491 BOND = 1370.8194 ANGLE = 3633.1530 DIHED = 5343.7549 1-4 NB = 1830.0427 1-4 EEL = 24328.7169 VDWAALS = 52488.6963 EELEC = -485621.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 370937.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318007.5501 EKtot = 78432.0542 EPtot = -396439.6043 BOND = 1411.0231 ANGLE = 3676.7169 DIHED = 5386.9539 1-4 NB = 1809.5367 1-4 EEL = 24354.1297 VDWAALS = 52338.4372 EELEC = -485416.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 370938.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318006.9239 EKtot = 78140.0616 EPtot = -396146.9855 BOND = 1377.3989 ANGLE = 3722.5340 DIHED = 5374.1160 1-4 NB = 1802.6651 1-4 EEL = 24393.4556 VDWAALS = 52070.3309 EELEC = -484887.4860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 370939.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -318005.4292 EKtot = 77705.6277 EPtot = -395711.0569 BOND = 1388.4395 ANGLE = 3740.3488 DIHED = 5347.9391 1-4 NB = 1790.0137 1-4 EEL = 24376.8165 VDWAALS = 52439.6473 EELEC = -484794.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 370940.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318005.2763 EKtot = 78113.6681 EPtot = -396118.9444 BOND = 1403.8026 ANGLE = 3758.3500 DIHED = 5396.7045 1-4 NB = 1758.8947 1-4 EEL = 24278.5538 VDWAALS = 52387.0077 EELEC = -485102.2577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 370941.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318006.3944 EKtot = 77923.8214 EPtot = -395930.2158 BOND = 1394.3660 ANGLE = 3649.8035 DIHED = 5414.4269 1-4 NB = 1797.8155 1-4 EEL = 24374.3233 VDWAALS = 52273.2722 EELEC = -484834.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3164E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 370942.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318004.9657 EKtot = 78115.5787 EPtot = -396120.5444 BOND = 1380.8909 ANGLE = 3634.1814 DIHED = 5349.0049 1-4 NB = 1777.1150 1-4 EEL = 24359.9196 VDWAALS = 52914.8106 EELEC = -485536.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 370943.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318005.1610 EKtot = 77922.9181 EPtot = -395928.0791 BOND = 1382.0931 ANGLE = 3682.8988 DIHED = 5379.1415 1-4 NB = 1802.6025 1-4 EEL = 24397.3869 VDWAALS = 51673.6235 EELEC = -484245.8253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 370944.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318006.1827 EKtot = 78291.4608 EPtot = -396297.6435 BOND = 1351.1035 ANGLE = 3741.9061 DIHED = 5365.0703 1-4 NB = 1785.8651 1-4 EEL = 24319.0633 VDWAALS = 52015.6536 EELEC = -484876.3054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 370945.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318006.4820 EKtot = 77799.1471 EPtot = -395805.6291 BOND = 1377.4300 ANGLE = 3687.1495 DIHED = 5396.7816 1-4 NB = 1837.1685 1-4 EEL = 24395.7765 VDWAALS = 51934.6264 EELEC = -484434.5616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 370946.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318006.9298 EKtot = 77854.4768 EPtot = -395861.4066 BOND = 1399.7179 ANGLE = 3703.2929 DIHED = 5389.2418 1-4 NB = 1796.4490 1-4 EEL = 24234.2599 VDWAALS = 52530.1541 EELEC = -484914.5221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 370947.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318007.5006 EKtot = 78221.5988 EPtot = -396229.0994 BOND = 1404.4719 ANGLE = 3684.0649 DIHED = 5392.3358 1-4 NB = 1788.2997 1-4 EEL = 24315.6255 VDWAALS = 52441.3573 EELEC = -485255.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 370948.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318006.2162 EKtot = 78001.8266 EPtot = -396008.0427 BOND = 1311.6908 ANGLE = 3794.2096 DIHED = 5327.5442 1-4 NB = 1811.1156 1-4 EEL = 24408.0179 VDWAALS = 52528.0230 EELEC = -485188.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 370949.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318007.1837 EKtot = 78136.1531 EPtot = -396143.3368 BOND = 1422.6110 ANGLE = 3688.0715 DIHED = 5395.5192 1-4 NB = 1787.9263 1-4 EEL = 24353.5426 VDWAALS = 52069.6473 EELEC = -484860.6546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 370950.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318007.3592 EKtot = 78387.7081 EPtot = -396395.0673 BOND = 1395.9680 ANGLE = 3629.3171 DIHED = 5407.3475 1-4 NB = 1749.7261 1-4 EEL = 24339.6968 VDWAALS = 52269.5605 EELEC = -485186.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 370951.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318006.4621 EKtot = 78255.4210 EPtot = -396261.8831 BOND = 1373.9256 ANGLE = 3642.9788 DIHED = 5379.1907 1-4 NB = 1825.1523 1-4 EEL = 24439.4267 VDWAALS = 52345.3625 EELEC = -485267.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 370952.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318005.2923 EKtot = 78088.8802 EPtot = -396094.1725 BOND = 1397.5076 ANGLE = 3701.6655 DIHED = 5427.2888 1-4 NB = 1812.8536 1-4 EEL = 24346.9533 VDWAALS = 52631.1251 EELEC = -485411.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 370953.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318006.7600 EKtot = 78217.2684 EPtot = -396224.0284 BOND = 1332.9308 ANGLE = 3738.6944 DIHED = 5394.6074 1-4 NB = 1801.3723 1-4 EEL = 24326.7508 VDWAALS = 52332.6947 EELEC = -485151.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 370954.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318007.0922 EKtot = 78298.2917 EPtot = -396305.3840 BOND = 1401.2017 ANGLE = 3733.1222 DIHED = 5421.0423 1-4 NB = 1802.4474 1-4 EEL = 24300.6531 VDWAALS = 53009.0094 EELEC = -485972.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 370955.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318007.9887 EKtot = 78242.8481 EPtot = -396250.8368 BOND = 1367.4992 ANGLE = 3703.8086 DIHED = 5340.6692 1-4 NB = 1820.6887 1-4 EEL = 24368.2269 VDWAALS = 52325.5448 EELEC = -485177.2743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 370956.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318005.1744 EKtot = 77911.0571 EPtot = -395916.2314 BOND = 1395.6820 ANGLE = 3769.2162 DIHED = 5424.9994 1-4 NB = 1790.6873 1-4 EEL = 24364.1469 VDWAALS = 52116.3398 EELEC = -484777.3030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 370957.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318005.9085 EKtot = 78161.6180 EPtot = -396167.5266 BOND = 1363.9637 ANGLE = 3703.9272 DIHED = 5354.1609 1-4 NB = 1802.0325 1-4 EEL = 24355.2184 VDWAALS = 52481.6771 EELEC = -485228.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 370958.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318007.5984 EKtot = 78332.8091 EPtot = -396340.4075 BOND = 1373.3312 ANGLE = 3726.7717 DIHED = 5405.5536 1-4 NB = 1779.7062 1-4 EEL = 24282.7484 VDWAALS = 51541.4808 EELEC = -484449.9994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 370959.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -318008.0288 EKtot = 78623.5378 EPtot = -396631.5666 BOND = 1350.3348 ANGLE = 3733.8075 DIHED = 5400.9071 1-4 NB = 1818.3586 1-4 EEL = 24314.0462 VDWAALS = 52870.0019 EELEC = -486119.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 370960.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318007.6919 EKtot = 78251.6388 EPtot = -396259.3308 BOND = 1445.6381 ANGLE = 3699.2029 DIHED = 5341.5564 1-4 NB = 1770.6584 1-4 EEL = 24310.5173 VDWAALS = 51875.1560 EELEC = -484702.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 370961.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318006.8903 EKtot = 78246.2360 EPtot = -396253.1263 BOND = 1403.4350 ANGLE = 3691.2019 DIHED = 5386.2453 1-4 NB = 1822.7188 1-4 EEL = 24432.9323 VDWAALS = 52587.8394 EELEC = -485577.4990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 370962.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318005.9928 EKtot = 78171.0197 EPtot = -396177.0125 BOND = 1457.2652 ANGLE = 3740.8452 DIHED = 5367.0564 1-4 NB = 1782.2846 1-4 EEL = 24359.3389 VDWAALS = 52431.8749 EELEC = -485315.6778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 370963.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318005.1731 EKtot = 77742.7373 EPtot = -395747.9104 BOND = 1430.4537 ANGLE = 3818.9141 DIHED = 5399.4940 1-4 NB = 1796.8556 1-4 EEL = 24264.6832 VDWAALS = 52385.1251 EELEC = -484843.4361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 370964.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318005.3791 EKtot = 77969.4913 EPtot = -395974.8704 BOND = 1390.1025 ANGLE = 3726.2467 DIHED = 5382.7752 1-4 NB = 1799.4106 1-4 EEL = 24314.7040 VDWAALS = 52631.2387 EELEC = -485219.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 370965.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318005.8646 EKtot = 78075.1493 EPtot = -396081.0138 BOND = 1443.2037 ANGLE = 3676.7321 DIHED = 5359.9240 1-4 NB = 1790.6007 1-4 EEL = 24344.0967 VDWAALS = 52590.7141 EELEC = -485286.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 370966.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318005.1442 EKtot = 77726.2889 EPtot = -395731.4331 BOND = 1433.4260 ANGLE = 3677.4930 DIHED = 5421.3302 1-4 NB = 1778.3873 1-4 EEL = 24332.5107 VDWAALS = 52270.8455 EELEC = -484645.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 370967.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318007.4328 EKtot = 78192.1638 EPtot = -396199.5966 BOND = 1355.9658 ANGLE = 3706.5156 DIHED = 5345.2302 1-4 NB = 1813.2833 1-4 EEL = 24366.5597 VDWAALS = 52528.5063 EELEC = -485315.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 370968.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318007.6085 EKtot = 78106.0241 EPtot = -396113.6326 BOND = 1370.5368 ANGLE = 3723.9254 DIHED = 5380.9464 1-4 NB = 1778.8860 1-4 EEL = 24357.8283 VDWAALS = 52300.5353 EELEC = -485026.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 370969.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318005.7847 EKtot = 78090.5115 EPtot = -396096.2962 BOND = 1349.6824 ANGLE = 3687.3464 DIHED = 5381.0259 1-4 NB = 1821.8597 1-4 EEL = 24352.0834 VDWAALS = 52392.3207 EELEC = -485080.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 370970.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318005.1532 EKtot = 77879.7026 EPtot = -395884.8558 BOND = 1445.4190 ANGLE = 3644.1179 DIHED = 5406.5855 1-4 NB = 1805.1160 1-4 EEL = 24363.2148 VDWAALS = 52595.4759 EELEC = -485144.7849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 370971.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318005.3903 EKtot = 78167.6537 EPtot = -396173.0440 BOND = 1391.9579 ANGLE = 3723.3942 DIHED = 5388.3176 1-4 NB = 1807.7551 1-4 EEL = 24314.0138 VDWAALS = 52177.7787 EELEC = -484976.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 370972.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318005.6064 EKtot = 78085.0953 EPtot = -396090.7017 BOND = 1416.4288 ANGLE = 3694.6786 DIHED = 5386.9848 1-4 NB = 1807.1633 1-4 EEL = 24361.6722 VDWAALS = 52465.9226 EELEC = -485223.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 370973.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318004.5870 EKtot = 78148.9190 EPtot = -396153.5060 BOND = 1420.2832 ANGLE = 3718.1586 DIHED = 5340.0355 1-4 NB = 1774.0936 1-4 EEL = 24391.3530 VDWAALS = 52148.2050 EELEC = -484945.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 370974.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318005.0841 EKtot = 77981.1955 EPtot = -395986.2795 BOND = 1414.4512 ANGLE = 3724.0669 DIHED = 5406.3047 1-4 NB = 1812.3566 1-4 EEL = 24269.0868 VDWAALS = 52473.7705 EELEC = -485086.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 370975.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318005.2309 EKtot = 77796.1804 EPtot = -395801.4114 BOND = 1448.3593 ANGLE = 3579.4624 DIHED = 5377.9274 1-4 NB = 1787.2363 1-4 EEL = 24297.1613 VDWAALS = 52445.3105 EELEC = -484736.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 370976.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318004.4536 EKtot = 78021.4247 EPtot = -396025.8783 BOND = 1412.0681 ANGLE = 3678.4464 DIHED = 5390.0768 1-4 NB = 1765.8756 1-4 EEL = 24325.5295 VDWAALS = 52612.6429 EELEC = -485210.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 370977.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318005.8875 EKtot = 77884.6813 EPtot = -395890.5689 BOND = 1412.7971 ANGLE = 3648.7057 DIHED = 5378.7105 1-4 NB = 1792.7204 1-4 EEL = 24424.4672 VDWAALS = 51707.8870 EELEC = -484255.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 370978.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318005.0336 EKtot = 77723.5945 EPtot = -395728.6281 BOND = 1397.3627 ANGLE = 3704.6078 DIHED = 5337.2717 1-4 NB = 1821.6457 1-4 EEL = 24358.5019 VDWAALS = 52527.9592 EELEC = -484875.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 370979.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318005.1025 EKtot = 78100.0301 EPtot = -396105.1326 BOND = 1336.8925 ANGLE = 3732.5164 DIHED = 5361.1203 1-4 NB = 1777.0031 1-4 EEL = 24356.9670 VDWAALS = 52284.5933 EELEC = -484954.2251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 370980.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318005.2184 EKtot = 77993.0968 EPtot = -395998.3152 BOND = 1347.2475 ANGLE = 3702.3962 DIHED = 5385.4610 1-4 NB = 1820.5759 1-4 EEL = 24375.3517 VDWAALS = 52451.8287 EELEC = -485081.1763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 370981.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318006.1974 EKtot = 78308.8257 EPtot = -396315.0231 BOND = 1338.7083 ANGLE = 3672.4540 DIHED = 5364.7356 1-4 NB = 1821.1663 1-4 EEL = 24354.1236 VDWAALS = 52643.2136 EELEC = -485509.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 370982.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318003.1238 EKtot = 77903.7328 EPtot = -395906.8566 BOND = 1427.6626 ANGLE = 3711.4022 DIHED = 5399.1950 1-4 NB = 1800.6605 1-4 EEL = 24393.4316 VDWAALS = 52615.0492 EELEC = -485254.2577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 370983.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318005.9060 EKtot = 77888.4628 EPtot = -395894.3687 BOND = 1364.2916 ANGLE = 3758.8977 DIHED = 5437.0672 1-4 NB = 1793.5392 1-4 EEL = 24348.4049 VDWAALS = 52903.3137 EELEC = -485499.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1978E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 370984.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318005.5004 EKtot = 78065.4429 EPtot = -396070.9434 BOND = 1420.8231 ANGLE = 3726.7803 DIHED = 5388.2479 1-4 NB = 1743.3835 1-4 EEL = 24275.6808 VDWAALS = 52263.5279 EELEC = -484889.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 370985.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318004.9523 EKtot = 78359.1392 EPtot = -396364.0915 BOND = 1389.8850 ANGLE = 3716.2259 DIHED = 5364.7853 1-4 NB = 1813.6993 1-4 EEL = 24334.5462 VDWAALS = 53233.6738 EELEC = -486216.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 370986.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318007.2541 EKtot = 78088.6720 EPtot = -396095.9261 BOND = 1364.0782 ANGLE = 3723.0070 DIHED = 5373.7138 1-4 NB = 1799.7302 1-4 EEL = 24399.8169 VDWAALS = 52363.5669 EELEC = -485119.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 370987.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318007.4607 EKtot = 78345.0924 EPtot = -396352.5532 BOND = 1333.6720 ANGLE = 3697.9433 DIHED = 5377.9360 1-4 NB = 1803.9120 1-4 EEL = 24313.6900 VDWAALS = 52425.3436 EELEC = -485305.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 370988.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318005.3422 EKtot = 78078.9472 EPtot = -396084.2894 BOND = 1415.7738 ANGLE = 3761.1406 DIHED = 5345.2986 1-4 NB = 1746.4871 1-4 EEL = 24248.3747 VDWAALS = 52393.9788 EELEC = -484995.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 370989.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318003.9411 EKtot = 78178.0613 EPtot = -396182.0024 BOND = 1454.7200 ANGLE = 3686.8068 DIHED = 5358.5446 1-4 NB = 1787.9211 1-4 EEL = 24274.6473 VDWAALS = 52709.1111 EELEC = -485453.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 370990.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318007.1868 EKtot = 78384.2283 EPtot = -396391.4151 BOND = 1382.1237 ANGLE = 3734.5833 DIHED = 5342.2481 1-4 NB = 1805.2262 1-4 EEL = 24367.0431 VDWAALS = 52555.2887 EELEC = -485577.9283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 370991.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318006.6584 EKtot = 78377.7299 EPtot = -396384.3883 BOND = 1371.3636 ANGLE = 3660.1818 DIHED = 5382.5785 1-4 NB = 1814.5026 1-4 EEL = 24340.3726 VDWAALS = 52363.1854 EELEC = -485316.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 370992.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318006.6214 EKtot = 78208.1258 EPtot = -396214.7472 BOND = 1414.8647 ANGLE = 3667.6463 DIHED = 5417.7259 1-4 NB = 1797.8882 1-4 EEL = 24362.9355 VDWAALS = 52450.4933 EELEC = -485326.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 370993.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318006.2932 EKtot = 77927.8083 EPtot = -395934.1015 BOND = 1368.5394 ANGLE = 3805.1480 DIHED = 5376.5980 1-4 NB = 1804.8282 1-4 EEL = 24320.1148 VDWAALS = 52163.7100 EELEC = -484773.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 370994.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318006.9787 EKtot = 77899.7778 EPtot = -395906.7566 BOND = 1409.5780 ANGLE = 3752.0816 DIHED = 5383.4145 1-4 NB = 1785.9450 1-4 EEL = 24365.6227 VDWAALS = 52424.8886 EELEC = -485028.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 370995.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318005.1637 EKtot = 77940.2658 EPtot = -395945.4295 BOND = 1389.7534 ANGLE = 3680.3144 DIHED = 5353.7869 1-4 NB = 1813.4980 1-4 EEL = 24336.4833 VDWAALS = 52491.5347 EELEC = -485010.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 370996.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318005.3280 EKtot = 78222.2812 EPtot = -396227.6093 BOND = 1408.4069 ANGLE = 3770.5949 DIHED = 5395.1128 1-4 NB = 1811.3947 1-4 EEL = 24295.8944 VDWAALS = 52851.6030 EELEC = -485760.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 370997.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318005.6652 EKtot = 78130.1086 EPtot = -396135.7738 BOND = 1351.4314 ANGLE = 3720.8665 DIHED = 5368.8016 1-4 NB = 1807.7901 1-4 EEL = 24323.4497 VDWAALS = 52475.8225 EELEC = -485183.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 370998.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318003.9182 EKtot = 77831.0693 EPtot = -395834.9874 BOND = 1393.5116 ANGLE = 3758.4094 DIHED = 5403.3442 1-4 NB = 1792.2857 1-4 EEL = 24247.2798 VDWAALS = 52624.1245 EELEC = -485053.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 370999.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318007.8755 EKtot = 78379.1607 EPtot = -396387.0362 BOND = 1418.7078 ANGLE = 3667.2855 DIHED = 5398.3679 1-4 NB = 1778.5423 1-4 EEL = 24257.9026 VDWAALS = 52729.4188 EELEC = -485637.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 371000.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318007.1058 EKtot = 78216.3068 EPtot = -396223.4126 BOND = 1366.7437 ANGLE = 3673.9844 DIHED = 5388.4101 1-4 NB = 1814.4795 1-4 EEL = 24328.0302 VDWAALS = 52403.7073 EELEC = -485198.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 371001.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318006.4777 EKtot = 78265.2030 EPtot = -396271.6807 BOND = 1350.4056 ANGLE = 3711.4665 DIHED = 5396.5747 1-4 NB = 1820.8488 1-4 EEL = 24389.9128 VDWAALS = 52248.1951 EELEC = -485189.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 371002.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318006.3279 EKtot = 78330.3665 EPtot = -396336.6944 BOND = 1379.9748 ANGLE = 3591.8728 DIHED = 5349.7928 1-4 NB = 1810.7308 1-4 EEL = 24375.4372 VDWAALS = 52287.4134 EELEC = -485131.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 371003.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318006.7419 EKtot = 78270.3247 EPtot = -396277.0666 BOND = 1359.5545 ANGLE = 3674.4256 DIHED = 5420.0100 1-4 NB = 1776.9956 1-4 EEL = 24295.5716 VDWAALS = 52080.2766 EELEC = -484883.9004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 371004.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318005.9851 EKtot = 78454.5378 EPtot = -396460.5230 BOND = 1347.2183 ANGLE = 3626.6747 DIHED = 5398.3526 1-4 NB = 1819.0739 1-4 EEL = 24369.0257 VDWAALS = 52732.8727 EELEC = -485753.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 371005.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318007.1437 EKtot = 78003.8877 EPtot = -396011.0314 BOND = 1351.0224 ANGLE = 3614.0022 DIHED = 5361.0376 1-4 NB = 1803.7066 1-4 EEL = 24347.3296 VDWAALS = 52279.2480 EELEC = -484767.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 371006.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318004.4377 EKtot = 77943.9624 EPtot = -395948.4001 BOND = 1431.3796 ANGLE = 3655.9494 DIHED = 5360.3936 1-4 NB = 1793.7943 1-4 EEL = 24333.6941 VDWAALS = 52529.1409 EELEC = -485052.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 371007.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318004.9311 EKtot = 78050.6679 EPtot = -396055.5990 BOND = 1378.1611 ANGLE = 3678.9433 DIHED = 5374.3119 1-4 NB = 1791.5685 1-4 EEL = 24338.9629 VDWAALS = 52307.9946 EELEC = -484925.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 371008.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318005.6430 EKtot = 78257.0276 EPtot = -396262.6706 BOND = 1389.2326 ANGLE = 3663.5518 DIHED = 5395.3099 1-4 NB = 1825.1569 1-4 EEL = 24341.4685 VDWAALS = 52206.9243 EELEC = -485084.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 371009.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318007.1610 EKtot = 78347.8872 EPtot = -396355.0482 BOND = 1388.1747 ANGLE = 3620.1880 DIHED = 5398.4679 1-4 NB = 1785.0152 1-4 EEL = 24294.0781 VDWAALS = 52595.0419 EELEC = -485436.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 371010.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318005.7756 EKtot = 78077.3718 EPtot = -396083.1474 BOND = 1394.5771 ANGLE = 3615.4701 DIHED = 5378.5526 1-4 NB = 1805.6473 1-4 EEL = 24378.0715 VDWAALS = 52993.5309 EELEC = -485648.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 371011.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318005.0189 EKtot = 77961.0120 EPtot = -395966.0309 BOND = 1386.0179 ANGLE = 3631.6303 DIHED = 5395.7618 1-4 NB = 1783.3569 1-4 EEL = 24316.6868 VDWAALS = 52264.7492 EELEC = -484744.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 371012.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318005.8879 EKtot = 78368.5215 EPtot = -396374.4094 BOND = 1385.7678 ANGLE = 3688.8536 DIHED = 5428.3816 1-4 NB = 1742.0372 1-4 EEL = 24272.2546 VDWAALS = 52029.8041 EELEC = -484921.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 371013.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318007.1121 EKtot = 78240.8755 EPtot = -396247.9877 BOND = 1413.9848 ANGLE = 3597.3972 DIHED = 5412.7893 1-4 NB = 1783.7838 1-4 EEL = 24321.8511 VDWAALS = 52623.8559 EELEC = -485401.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 371014.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318003.9604 EKtot = 77946.4155 EPtot = -395950.3759 BOND = 1396.8473 ANGLE = 3745.4211 DIHED = 5353.2076 1-4 NB = 1788.3361 1-4 EEL = 24311.1217 VDWAALS = 52457.8097 EELEC = -485003.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 371015.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318003.7689 EKtot = 78138.0735 EPtot = -396141.8424 BOND = 1353.8482 ANGLE = 3631.1690 DIHED = 5426.8567 1-4 NB = 1808.1303 1-4 EEL = 24315.2817 VDWAALS = 52319.4019 EELEC = -484996.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 371016.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318005.0461 EKtot = 78329.8234 EPtot = -396334.8695 BOND = 1334.2220 ANGLE = 3676.0902 DIHED = 5414.5334 1-4 NB = 1782.2509 1-4 EEL = 24296.3317 VDWAALS = 52715.0608 EELEC = -485553.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 371017.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318006.0533 EKtot = 77878.8717 EPtot = -395884.9251 BOND = 1368.2865 ANGLE = 3626.5722 DIHED = 5414.0320 1-4 NB = 1789.7006 1-4 EEL = 24306.1602 VDWAALS = 52039.1629 EELEC = -484428.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 371018.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318004.6362 EKtot = 78131.1006 EPtot = -396135.7368 BOND = 1392.2737 ANGLE = 3656.8295 DIHED = 5397.9480 1-4 NB = 1774.4913 1-4 EEL = 24288.4829 VDWAALS = 52350.6464 EELEC = -484996.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 371019.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318005.5531 EKtot = 78486.9757 EPtot = -396492.5287 BOND = 1370.4641 ANGLE = 3665.6422 DIHED = 5385.9688 1-4 NB = 1766.1462 1-4 EEL = 24298.6018 VDWAALS = 52655.0965 EELEC = -485634.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 371020.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318006.3644 EKtot = 77797.9015 EPtot = -395804.2659 BOND = 1371.6148 ANGLE = 3639.8796 DIHED = 5387.9468 1-4 NB = 1792.0163 1-4 EEL = 24322.1201 VDWAALS = 52669.1980 EELEC = -484987.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 371021.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318004.0507 EKtot = 78240.0124 EPtot = -396244.0631 BOND = 1444.1001 ANGLE = 3629.0247 DIHED = 5388.8547 1-4 NB = 1772.4796 1-4 EEL = 24311.2014 VDWAALS = 52581.4023 EELEC = -485371.1259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 371022.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318006.3351 EKtot = 78229.4792 EPtot = -396235.8144 BOND = 1368.2544 ANGLE = 3639.6884 DIHED = 5384.0413 1-4 NB = 1783.2905 1-4 EEL = 24322.1991 VDWAALS = 51986.8518 EELEC = -484720.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 371023.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318004.8051 EKtot = 77892.1671 EPtot = -395896.9721 BOND = 1425.2363 ANGLE = 3691.9836 DIHED = 5387.9506 1-4 NB = 1759.9604 1-4 EEL = 24286.8454 VDWAALS = 52402.3072 EELEC = -484851.2556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 371024.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318005.7227 EKtot = 77860.9691 EPtot = -395866.6919 BOND = 1350.4842 ANGLE = 3620.2197 DIHED = 5389.4798 1-4 NB = 1834.5335 1-4 EEL = 24380.3542 VDWAALS = 52543.1245 EELEC = -484984.8877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 371025.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -318006.0939 EKtot = 77644.2668 EPtot = -395650.3606 BOND = 1441.5202 ANGLE = 3600.9024 DIHED = 5352.6909 1-4 NB = 1762.2629 1-4 EEL = 24254.0894 VDWAALS = 52023.7685 EELEC = -484085.5948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 371026.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318005.9134 EKtot = 77989.8120 EPtot = -395995.7254 BOND = 1333.7414 ANGLE = 3697.0838 DIHED = 5327.8919 1-4 NB = 1781.4671 1-4 EEL = 24336.4598 VDWAALS = 52104.1299 EELEC = -484576.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 371027.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318005.0524 EKtot = 78161.4437 EPtot = -396166.4961 BOND = 1429.8042 ANGLE = 3650.5142 DIHED = 5362.4729 1-4 NB = 1781.2653 1-4 EEL = 24289.4998 VDWAALS = 52510.0312 EELEC = -485190.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 371028.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318004.7988 EKtot = 78340.9485 EPtot = -396345.7473 BOND = 1445.1658 ANGLE = 3638.1588 DIHED = 5373.3005 1-4 NB = 1777.1311 1-4 EEL = 24307.8298 VDWAALS = 52846.5499 EELEC = -485733.8833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 371029.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318006.9121 EKtot = 78029.9119 EPtot = -396036.8240 BOND = 1321.1403 ANGLE = 3698.1034 DIHED = 5378.7236 1-4 NB = 1800.5020 1-4 EEL = 24417.5684 VDWAALS = 52264.1962 EELEC = -484917.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 371030.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318005.8603 EKtot = 78168.2206 EPtot = -396174.0809 BOND = 1432.7213 ANGLE = 3669.4562 DIHED = 5363.1451 1-4 NB = 1805.1171 1-4 EEL = 24348.7863 VDWAALS = 52364.7483 EELEC = -485158.0552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 371031.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318005.3246 EKtot = 78022.2091 EPtot = -396027.5337 BOND = 1384.3221 ANGLE = 3744.0149 DIHED = 5361.7603 1-4 NB = 1789.8248 1-4 EEL = 24290.4293 VDWAALS = 52879.2046 EELEC = -485477.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 371032.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318006.2529 EKtot = 78135.8528 EPtot = -396142.1057 BOND = 1401.0817 ANGLE = 3739.2931 DIHED = 5419.8305 1-4 NB = 1802.5438 1-4 EEL = 24365.2676 VDWAALS = 52583.3907 EELEC = -485453.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 371033.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318005.5677 EKtot = 77860.5989 EPtot = -395866.1665 BOND = 1384.5711 ANGLE = 3723.9409 DIHED = 5396.3437 1-4 NB = 1793.8543 1-4 EEL = 24306.7267 VDWAALS = 52443.0896 EELEC = -484914.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 371034.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318005.4321 EKtot = 77920.2635 EPtot = -395925.6956 BOND = 1376.3750 ANGLE = 3700.8241 DIHED = 5366.4100 1-4 NB = 1790.4183 1-4 EEL = 24280.4260 VDWAALS = 52133.7913 EELEC = -484573.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 371035.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318007.0886 EKtot = 77939.3851 EPtot = -395946.4737 BOND = 1398.0059 ANGLE = 3670.0143 DIHED = 5354.6744 1-4 NB = 1796.8727 1-4 EEL = 24312.9802 VDWAALS = 51995.1309 EELEC = -484474.1521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 371036.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318005.3458 EKtot = 77982.4568 EPtot = -395987.8026 BOND = 1379.2600 ANGLE = 3697.3004 DIHED = 5386.9185 1-4 NB = 1800.5378 1-4 EEL = 24331.6066 VDWAALS = 52267.6400 EELEC = -484851.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5338E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 371037.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318006.7267 EKtot = 78017.1648 EPtot = -396023.8915 BOND = 1347.3052 ANGLE = 3733.6360 DIHED = 5447.6800 1-4 NB = 1795.8814 1-4 EEL = 24327.1545 VDWAALS = 52418.4103 EELEC = -485093.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 371038.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318005.5473 EKtot = 77870.0590 EPtot = -395875.6063 BOND = 1453.1405 ANGLE = 3740.8588 DIHED = 5394.3981 1-4 NB = 1769.1481 1-4 EEL = 24304.6622 VDWAALS = 52062.0418 EELEC = -484599.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 371039.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318006.2202 EKtot = 78257.3885 EPtot = -396263.6087 BOND = 1381.1196 ANGLE = 3691.5244 DIHED = 5396.8166 1-4 NB = 1842.6589 1-4 EEL = 24352.1663 VDWAALS = 52044.4595 EELEC = -484972.3541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 371040.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318004.3236 EKtot = 78203.1267 EPtot = -396207.4504 BOND = 1381.2270 ANGLE = 3772.3056 DIHED = 5394.2986 1-4 NB = 1824.9692 1-4 EEL = 24327.2280 VDWAALS = 51903.2822 EELEC = -484810.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 371041.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318004.4655 EKtot = 78024.4159 EPtot = -396028.8814 BOND = 1409.9556 ANGLE = 3644.1861 DIHED = 5387.1206 1-4 NB = 1784.2073 1-4 EEL = 24315.7035 VDWAALS = 52632.2095 EELEC = -485202.2640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 371042.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318005.1468 EKtot = 78221.6660 EPtot = -396226.8128 BOND = 1426.1615 ANGLE = 3637.7728 DIHED = 5346.1517 1-4 NB = 1809.0818 1-4 EEL = 24307.2908 VDWAALS = 52512.2159 EELEC = -485265.4874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 371043.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318007.7439 EKtot = 78400.7317 EPtot = -396408.4755 BOND = 1343.5292 ANGLE = 3658.6485 DIHED = 5397.4458 1-4 NB = 1778.2455 1-4 EEL = 24366.6102 VDWAALS = 52516.7656 EELEC = -485469.7204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 371044.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318006.2812 EKtot = 78285.0527 EPtot = -396291.3339 BOND = 1412.8971 ANGLE = 3627.6518 DIHED = 5406.3758 1-4 NB = 1787.5348 1-4 EEL = 24318.4882 VDWAALS = 52300.7308 EELEC = -485145.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 371045.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318006.8049 EKtot = 78283.1832 EPtot = -396289.9881 BOND = 1385.0349 ANGLE = 3654.7405 DIHED = 5403.5273 1-4 NB = 1763.6300 1-4 EEL = 24283.1788 VDWAALS = 52683.8908 EELEC = -485463.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 371046.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318006.2130 EKtot = 78307.2152 EPtot = -396313.4282 BOND = 1374.7876 ANGLE = 3664.6166 DIHED = 5405.9051 1-4 NB = 1795.0676 1-4 EEL = 24324.8512 VDWAALS = 52569.2614 EELEC = -485447.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 371047.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318004.8789 EKtot = 78325.1408 EPtot = -396330.0197 BOND = 1386.9801 ANGLE = 3639.4037 DIHED = 5401.7320 1-4 NB = 1824.6856 1-4 EEL = 24320.0485 VDWAALS = 52143.4511 EELEC = -485046.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 371048.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318005.7716 EKtot = 78027.2282 EPtot = -396032.9997 BOND = 1375.2778 ANGLE = 3617.5598 DIHED = 5406.7415 1-4 NB = 1776.7805 1-4 EEL = 24316.6424 VDWAALS = 51934.5633 EELEC = -484460.5650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 371049.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318006.2907 EKtot = 78047.5378 EPtot = -396053.8284 BOND = 1416.9932 ANGLE = 3709.6427 DIHED = 5411.0159 1-4 NB = 1786.4025 1-4 EEL = 24280.2665 VDWAALS = 52632.5787 EELEC = -485290.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 371050.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318006.5374 EKtot = 78328.8341 EPtot = -396335.3715 BOND = 1351.6916 ANGLE = 3727.9342 DIHED = 5399.9202 1-4 NB = 1813.8884 1-4 EEL = 24354.7086 VDWAALS = 52563.9346 EELEC = -485547.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 371051.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318006.6726 EKtot = 78357.4582 EPtot = -396364.1308 BOND = 1434.2538 ANGLE = 3761.3783 DIHED = 5414.4701 1-4 NB = 1802.0053 1-4 EEL = 24242.8516 VDWAALS = 52684.2124 EELEC = -485703.3024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 371052.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318006.0859 EKtot = 78007.6487 EPtot = -396013.7347 BOND = 1402.9289 ANGLE = 3678.8394 DIHED = 5399.5795 1-4 NB = 1793.4617 1-4 EEL = 24355.0706 VDWAALS = 51405.3506 EELEC = -484048.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 371053.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318005.1071 EKtot = 77977.9613 EPtot = -395983.0683 BOND = 1379.3627 ANGLE = 3729.1410 DIHED = 5398.1289 1-4 NB = 1815.8450 1-4 EEL = 24344.4812 VDWAALS = 52753.2748 EELEC = -485403.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 371054.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318008.4687 EKtot = 78465.1158 EPtot = -396473.5845 BOND = 1383.8107 ANGLE = 3662.4465 DIHED = 5388.8013 1-4 NB = 1800.0896 1-4 EEL = 24358.9748 VDWAALS = 52671.4577 EELEC = -485739.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 371055.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -318008.1371 EKtot = 78685.3466 EPtot = -396693.4837 BOND = 1366.9636 ANGLE = 3740.0319 DIHED = 5378.1928 1-4 NB = 1781.1766 1-4 EEL = 24350.0660 VDWAALS = 52779.6585 EELEC = -486089.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 371056.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318006.1460 EKtot = 78190.0530 EPtot = -396196.1990 BOND = 1411.4772 ANGLE = 3627.0562 DIHED = 5356.7414 1-4 NB = 1790.7432 1-4 EEL = 24274.0737 VDWAALS = 52195.4993 EELEC = -484851.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 371057.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318006.2353 EKtot = 78013.6560 EPtot = -396019.8912 BOND = 1367.2275 ANGLE = 3727.7238 DIHED = 5375.8865 1-4 NB = 1818.3791 1-4 EEL = 24335.2591 VDWAALS = 52565.8442 EELEC = -485210.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 371058.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318005.4026 EKtot = 77978.4272 EPtot = -395983.8298 BOND = 1369.9980 ANGLE = 3661.7917 DIHED = 5346.3922 1-4 NB = 1815.4231 1-4 EEL = 24338.0896 VDWAALS = 52427.4870 EELEC = -484943.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 371059.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318006.5966 EKtot = 78211.1129 EPtot = -396217.7095 BOND = 1392.3035 ANGLE = 3616.9675 DIHED = 5395.3762 1-4 NB = 1819.9220 1-4 EEL = 24369.7275 VDWAALS = 52726.7070 EELEC = -485538.7131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 371060.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318004.7042 EKtot = 78076.6407 EPtot = -396081.3449 BOND = 1414.8030 ANGLE = 3639.2351 DIHED = 5347.4180 1-4 NB = 1787.4592 1-4 EEL = 24309.6990 VDWAALS = 52504.5643 EELEC = -485084.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 371061.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318006.5436 EKtot = 78135.2855 EPtot = -396141.8290 BOND = 1367.5776 ANGLE = 3680.7033 DIHED = 5377.3443 1-4 NB = 1801.4648 1-4 EEL = 24311.4274 VDWAALS = 52353.4945 EELEC = -485033.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 371062.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318005.6142 EKtot = 78079.8606 EPtot = -396085.4749 BOND = 1440.1902 ANGLE = 3642.8947 DIHED = 5378.6829 1-4 NB = 1818.0621 1-4 EEL = 24308.3353 VDWAALS = 52108.9310 EELEC = -484782.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 371063.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318004.9793 EKtot = 78172.6016 EPtot = -396177.5809 BOND = 1388.4861 ANGLE = 3624.9425 DIHED = 5403.8435 1-4 NB = 1826.4382 1-4 EEL = 24324.7287 VDWAALS = 51870.1926 EELEC = -484616.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 371064.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318007.0205 EKtot = 78139.8892 EPtot = -396146.9097 BOND = 1413.2916 ANGLE = 3629.2696 DIHED = 5392.2608 1-4 NB = 1807.6141 1-4 EEL = 24394.1245 VDWAALS = 52465.4856 EELEC = -485248.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 371065.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318004.9508 EKtot = 78135.2413 EPtot = -396140.1920 BOND = 1360.2385 ANGLE = 3732.3677 DIHED = 5372.5933 1-4 NB = 1815.5336 1-4 EEL = 24449.3128 VDWAALS = 52233.6718 EELEC = -485103.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 371066.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318005.9114 EKtot = 77744.2442 EPtot = -395750.1556 BOND = 1406.7318 ANGLE = 3720.5951 DIHED = 5377.9109 1-4 NB = 1793.1177 1-4 EEL = 24346.4329 VDWAALS = 51946.9309 EELEC = -484341.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 371067.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318005.0800 EKtot = 77968.5556 EPtot = -395973.6357 BOND = 1355.1234 ANGLE = 3761.0379 DIHED = 5421.1017 1-4 NB = 1818.9344 1-4 EEL = 24341.6378 VDWAALS = 52122.3692 EELEC = -484793.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 371068.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318006.2789 EKtot = 78426.5551 EPtot = -396432.8340 BOND = 1429.3266 ANGLE = 3696.3870 DIHED = 5396.9410 1-4 NB = 1780.9806 1-4 EEL = 24333.9065 VDWAALS = 52483.5053 EELEC = -485553.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 371069.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318008.2565 EKtot = 78173.5315 EPtot = -396181.7880 BOND = 1377.2294 ANGLE = 3631.5561 DIHED = 5421.2107 1-4 NB = 1780.6863 1-4 EEL = 24346.8610 VDWAALS = 52728.5677 EELEC = -485467.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 371070.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318006.7199 EKtot = 78357.6906 EPtot = -396364.4106 BOND = 1321.2375 ANGLE = 3731.0340 DIHED = 5400.8879 1-4 NB = 1791.1763 1-4 EEL = 24344.3795 VDWAALS = 52224.6606 EELEC = -485177.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 371071.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318005.8191 EKtot = 78338.5250 EPtot = -396344.3440 BOND = 1334.3293 ANGLE = 3752.6042 DIHED = 5406.2666 1-4 NB = 1827.9601 1-4 EEL = 24397.3753 VDWAALS = 52532.6032 EELEC = -485595.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 371072.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318005.5065 EKtot = 78012.1310 EPtot = -396017.6375 BOND = 1359.7289 ANGLE = 3739.3401 DIHED = 5383.8369 1-4 NB = 1801.9159 1-4 EEL = 24358.8548 VDWAALS = 51994.8495 EELEC = -484656.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 371073.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318006.4523 EKtot = 78454.6895 EPtot = -396461.1417 BOND = 1417.9423 ANGLE = 3638.5814 DIHED = 5403.3229 1-4 NB = 1797.9929 1-4 EEL = 24300.6834 VDWAALS = 52301.6977 EELEC = -485321.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 371074.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318007.0053 EKtot = 78414.3907 EPtot = -396421.3960 BOND = 1372.8328 ANGLE = 3726.3903 DIHED = 5383.3960 1-4 NB = 1793.0862 1-4 EEL = 24356.1664 VDWAALS = 52144.8095 EELEC = -485198.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 371075.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318005.0238 EKtot = 78101.4754 EPtot = -396106.4992 BOND = 1373.8480 ANGLE = 3705.2282 DIHED = 5413.6033 1-4 NB = 1822.4927 1-4 EEL = 24380.5537 VDWAALS = 52188.4107 EELEC = -484990.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 371076.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318005.5634 EKtot = 78302.8243 EPtot = -396308.3877 BOND = 1358.8070 ANGLE = 3683.2877 DIHED = 5410.8638 1-4 NB = 1797.9313 1-4 EEL = 24387.2842 VDWAALS = 52688.7100 EELEC = -485635.2716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 371077.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318005.6695 EKtot = 78335.0614 EPtot = -396340.7309 BOND = 1332.4155 ANGLE = 3867.8597 DIHED = 5380.9229 1-4 NB = 1819.3763 1-4 EEL = 24319.0941 VDWAALS = 52804.7456 EELEC = -485865.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 371078.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318005.0801 EKtot = 78007.7852 EPtot = -396012.8653 BOND = 1425.9191 ANGLE = 3795.6908 DIHED = 5381.4272 1-4 NB = 1806.8967 1-4 EEL = 24300.3518 VDWAALS = 52843.0692 EELEC = -485566.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 371079.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318006.2089 EKtot = 78237.5138 EPtot = -396243.7227 BOND = 1412.7662 ANGLE = 3695.4395 DIHED = 5439.5712 1-4 NB = 1809.5361 1-4 EEL = 24344.8952 VDWAALS = 52355.1436 EELEC = -485301.0745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 371080.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318005.1916 EKtot = 78050.4536 EPtot = -396055.6451 BOND = 1392.4854 ANGLE = 3822.6627 DIHED = 5370.5215 1-4 NB = 1801.7935 1-4 EEL = 24310.8986 VDWAALS = 52595.7567 EELEC = -485349.7635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 371081.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318007.1696 EKtot = 78294.1541 EPtot = -396301.3236 BOND = 1394.8459 ANGLE = 3704.3779 DIHED = 5428.3907 1-4 NB = 1788.8174 1-4 EEL = 24310.0299 VDWAALS = 52426.4666 EELEC = -485354.2521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 371082.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318006.8317 EKtot = 78151.4356 EPtot = -396158.2673 BOND = 1423.8173 ANGLE = 3682.6493 DIHED = 5383.1193 1-4 NB = 1777.0378 1-4 EEL = 24329.3354 VDWAALS = 51916.9114 EELEC = -484671.1378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 371083.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318005.1778 EKtot = 78235.4186 EPtot = -396240.5964 BOND = 1432.6460 ANGLE = 3774.6500 DIHED = 5370.1373 1-4 NB = 1818.7704 1-4 EEL = 24302.8208 VDWAALS = 52360.5825 EELEC = -485300.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 371084.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318005.8821 EKtot = 78127.0198 EPtot = -396132.9019 BOND = 1413.5812 ANGLE = 3753.2284 DIHED = 5401.5967 1-4 NB = 1789.6415 1-4 EEL = 24348.2165 VDWAALS = 52396.8026 EELEC = -485235.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 371085.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318006.2803 EKtot = 78044.3109 EPtot = -396050.5912 BOND = 1433.5705 ANGLE = 3750.3986 DIHED = 5411.9917 1-4 NB = 1780.8802 1-4 EEL = 24328.9573 VDWAALS = 52113.8846 EELEC = -484870.2741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 371086.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318004.4660 EKtot = 77884.4109 EPtot = -395888.8768 BOND = 1360.3905 ANGLE = 3673.3270 DIHED = 5436.2074 1-4 NB = 1795.5465 1-4 EEL = 24322.5598 VDWAALS = 52174.9794 EELEC = -484651.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 371087.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318007.0800 EKtot = 77996.3387 EPtot = -396003.4187 BOND = 1462.9731 ANGLE = 3705.3254 DIHED = 5402.3550 1-4 NB = 1801.4119 1-4 EEL = 24279.4328 VDWAALS = 53093.5249 EELEC = -485748.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 371088.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318005.6278 EKtot = 78047.6439 EPtot = -396053.2716 BOND = 1454.6009 ANGLE = 3752.5410 DIHED = 5403.5401 1-4 NB = 1801.3288 1-4 EEL = 24287.0852 VDWAALS = 52475.2137 EELEC = -485227.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 371089.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318007.6746 EKtot = 78480.0535 EPtot = -396487.7281 BOND = 1345.6519 ANGLE = 3696.8542 DIHED = 5383.3800 1-4 NB = 1821.3787 1-4 EEL = 24400.7328 VDWAALS = 52121.1559 EELEC = -485256.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 371090.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318004.9348 EKtot = 78076.8296 EPtot = -396081.7644 BOND = 1369.0384 ANGLE = 3728.0933 DIHED = 5403.6382 1-4 NB = 1781.2799 1-4 EEL = 24374.7026 VDWAALS = 52946.8460 EELEC = -485685.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 371091.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318005.7059 EKtot = 78007.4979 EPtot = -396013.2038 BOND = 1404.6944 ANGLE = 3687.4235 DIHED = 5398.8844 1-4 NB = 1801.9475 1-4 EEL = 24418.0434 VDWAALS = 52583.8241 EELEC = -485308.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6618E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 371092.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318005.5758 EKtot = 78109.1462 EPtot = -396114.7220 BOND = 1421.2541 ANGLE = 3679.4376 DIHED = 5377.9569 1-4 NB = 1779.2957 1-4 EEL = 24372.8732 VDWAALS = 52098.8916 EELEC = -484844.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 371093.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318006.4591 EKtot = 78323.2704 EPtot = -396329.7296 BOND = 1396.1835 ANGLE = 3675.8675 DIHED = 5359.8893 1-4 NB = 1799.4541 1-4 EEL = 24436.5494 VDWAALS = 52288.2030 EELEC = -485285.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 371094.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318005.4916 EKtot = 78206.7930 EPtot = -396212.2846 BOND = 1409.5378 ANGLE = 3792.1248 DIHED = 5406.1576 1-4 NB = 1786.6150 1-4 EEL = 24300.2366 VDWAALS = 53107.5785 EELEC = -486014.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 371095.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318005.4618 EKtot = 78097.5600 EPtot = -396103.0218 BOND = 1428.2055 ANGLE = 3742.5481 DIHED = 5404.1525 1-4 NB = 1794.5564 1-4 EEL = 24419.8914 VDWAALS = 52185.6498 EELEC = -485078.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 371096.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318006.0076 EKtot = 78171.4587 EPtot = -396177.4663 BOND = 1407.2331 ANGLE = 3710.3101 DIHED = 5399.2517 1-4 NB = 1785.7576 1-4 EEL = 24371.7246 VDWAALS = 53045.5320 EELEC = -485897.2753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 371097.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318006.0462 EKtot = 78152.2332 EPtot = -396158.2793 BOND = 1451.3546 ANGLE = 3725.9845 DIHED = 5403.6519 1-4 NB = 1778.7596 1-4 EEL = 24295.0570 VDWAALS = 52391.7367 EELEC = -485204.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 371098.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318005.2473 EKtot = 78090.0657 EPtot = -396095.3130 BOND = 1395.2863 ANGLE = 3761.0934 DIHED = 5404.0922 1-4 NB = 1786.6916 1-4 EEL = 24344.0194 VDWAALS = 52102.7646 EELEC = -484889.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 371099.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318005.3077 EKtot = 78039.4067 EPtot = -396044.7144 BOND = 1418.2286 ANGLE = 3731.5777 DIHED = 5372.1622 1-4 NB = 1785.0841 1-4 EEL = 24319.9523 VDWAALS = 52460.0265 EELEC = -485131.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 371100.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318005.7844 EKtot = 78096.7895 EPtot = -396102.5739 BOND = 1415.5299 ANGLE = 3667.6906 DIHED = 5397.0698 1-4 NB = 1783.6077 1-4 EEL = 24312.4404 VDWAALS = 52252.8324 EELEC = -484931.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 371101.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318003.8455 EKtot = 77947.5390 EPtot = -395951.3845 BOND = 1447.1429 ANGLE = 3682.0066 DIHED = 5383.9128 1-4 NB = 1781.6674 1-4 EEL = 24339.2636 VDWAALS = 51993.7790 EELEC = -484579.1569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 371102.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318007.0647 EKtot = 78381.2153 EPtot = -396388.2800 BOND = 1398.8824 ANGLE = 3586.0446 DIHED = 5381.3702 1-4 NB = 1816.4805 1-4 EEL = 24289.2073 VDWAALS = 52524.2884 EELEC = -485384.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 371103.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318007.2095 EKtot = 78398.8290 EPtot = -396406.0384 BOND = 1354.3290 ANGLE = 3697.1511 DIHED = 5368.8655 1-4 NB = 1815.7843 1-4 EEL = 24394.8965 VDWAALS = 52099.6905 EELEC = -485136.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 371104.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318007.1814 EKtot = 78095.4198 EPtot = -396102.6012 BOND = 1392.8747 ANGLE = 3666.0289 DIHED = 5390.8378 1-4 NB = 1817.3065 1-4 EEL = 24425.5380 VDWAALS = 52023.9935 EELEC = -484819.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7572E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 371105.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318005.0854 EKtot = 78108.3232 EPtot = -396113.4086 BOND = 1412.8519 ANGLE = 3765.7141 DIHED = 5398.6165 1-4 NB = 1808.9678 1-4 EEL = 24305.1401 VDWAALS = 52482.6502 EELEC = -485287.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 371106.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318003.9641 EKtot = 78065.8253 EPtot = -396069.7894 BOND = 1455.1590 ANGLE = 3706.6213 DIHED = 5373.6391 1-4 NB = 1815.9519 1-4 EEL = 24350.2572 VDWAALS = 52679.9466 EELEC = -485451.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 371107.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318006.5012 EKtot = 78292.8421 EPtot = -396299.3433 BOND = 1403.3786 ANGLE = 3678.5673 DIHED = 5429.3125 1-4 NB = 1827.6500 1-4 EEL = 24399.0890 VDWAALS = 52301.6726 EELEC = -485339.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 371108.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318006.5546 EKtot = 78083.5672 EPtot = -396090.1218 BOND = 1364.5652 ANGLE = 3666.5294 DIHED = 5405.2918 1-4 NB = 1827.0384 1-4 EEL = 24342.0674 VDWAALS = 52302.4763 EELEC = -484998.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 371109.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318006.0443 EKtot = 78256.6880 EPtot = -396262.7322 BOND = 1360.3997 ANGLE = 3771.2189 DIHED = 5373.7127 1-4 NB = 1772.9327 1-4 EEL = 24336.1903 VDWAALS = 52490.3220 EELEC = -485367.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 371110.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318004.8812 EKtot = 77927.6380 EPtot = -395932.5192 BOND = 1390.3873 ANGLE = 3791.7272 DIHED = 5368.4398 1-4 NB = 1779.2446 1-4 EEL = 24367.6491 VDWAALS = 52215.5295 EELEC = -484845.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 371111.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318005.4980 EKtot = 78060.7208 EPtot = -396066.2189 BOND = 1389.1863 ANGLE = 3749.7706 DIHED = 5410.3555 1-4 NB = 1805.3639 1-4 EEL = 24413.4741 VDWAALS = 52000.0312 EELEC = -484834.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 371112.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318006.2238 EKtot = 78285.0986 EPtot = -396291.3225 BOND = 1386.6942 ANGLE = 3701.9360 DIHED = 5384.3560 1-4 NB = 1812.0439 1-4 EEL = 24350.7670 VDWAALS = 52260.7947 EELEC = -485187.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 371113.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318007.4658 EKtot = 78111.4734 EPtot = -396118.9392 BOND = 1383.4995 ANGLE = 3690.4864 DIHED = 5424.9441 1-4 NB = 1815.2071 1-4 EEL = 24358.0817 VDWAALS = 52787.5551 EELEC = -485578.7131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 371114.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318007.8768 EKtot = 78093.0883 EPtot = -396100.9652 BOND = 1394.6339 ANGLE = 3694.7387 DIHED = 5415.1991 1-4 NB = 1810.6060 1-4 EEL = 24370.4419 VDWAALS = 52069.1867 EELEC = -484855.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 371115.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318006.4298 EKtot = 78322.2745 EPtot = -396328.7043 BOND = 1380.3097 ANGLE = 3743.6957 DIHED = 5390.6924 1-4 NB = 1807.3606 1-4 EEL = 24378.4311 VDWAALS = 52617.1208 EELEC = -485646.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 371116.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318006.4621 EKtot = 78073.6045 EPtot = -396080.0666 BOND = 1415.2848 ANGLE = 3655.0601 DIHED = 5405.1501 1-4 NB = 1803.9158 1-4 EEL = 24322.0074 VDWAALS = 52344.4561 EELEC = -485025.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 371117.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318005.9683 EKtot = 77983.4624 EPtot = -395989.4307 BOND = 1413.3145 ANGLE = 3719.2886 DIHED = 5372.4306 1-4 NB = 1755.1197 1-4 EEL = 24315.8246 VDWAALS = 52679.3460 EELEC = -485244.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 371118.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318007.0663 EKtot = 78274.4419 EPtot = -396281.5082 BOND = 1374.3058 ANGLE = 3715.8579 DIHED = 5392.1701 1-4 NB = 1797.7287 1-4 EEL = 24349.2656 VDWAALS = 52395.1872 EELEC = -485306.0236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 371119.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318007.0112 EKtot = 77764.0706 EPtot = -395771.0817 BOND = 1400.8739 ANGLE = 3661.6720 DIHED = 5436.4452 1-4 NB = 1804.2136 1-4 EEL = 24352.6191 VDWAALS = 52438.4252 EELEC = -484865.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 371120.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318005.5245 EKtot = 77945.4473 EPtot = -395950.9718 BOND = 1408.0520 ANGLE = 3747.1775 DIHED = 5376.2722 1-4 NB = 1802.1145 1-4 EEL = 24317.1875 VDWAALS = 52287.2523 EELEC = -484889.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 371121.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318006.4914 EKtot = 78110.7284 EPtot = -396117.2198 BOND = 1386.1137 ANGLE = 3734.6239 DIHED = 5389.2706 1-4 NB = 1807.7773 1-4 EEL = 24303.1676 VDWAALS = 52321.9321 EELEC = -485060.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 371122.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318006.3242 EKtot = 78234.8132 EPtot = -396241.1373 BOND = 1416.4611 ANGLE = 3716.9374 DIHED = 5418.0222 1-4 NB = 1788.1229 1-4 EEL = 24300.9643 VDWAALS = 52265.2219 EELEC = -485146.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 371123.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318005.1846 EKtot = 78052.9273 EPtot = -396058.1119 BOND = 1448.0078 ANGLE = 3770.3001 DIHED = 5396.6373 1-4 NB = 1759.0877 1-4 EEL = 24359.1580 VDWAALS = 52499.7787 EELEC = -485291.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 371124.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318006.3891 EKtot = 78067.9714 EPtot = -396074.3605 BOND = 1380.2995 ANGLE = 3716.4007 DIHED = 5380.4662 1-4 NB = 1782.0806 1-4 EEL = 24352.7605 VDWAALS = 52329.1253 EELEC = -485015.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 371125.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318005.5300 EKtot = 77746.7612 EPtot = -395752.2912 BOND = 1384.8161 ANGLE = 3686.4647 DIHED = 5398.2622 1-4 NB = 1805.7362 1-4 EEL = 24415.4688 VDWAALS = 53017.9209 EELEC = -485460.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 371126.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318006.0591 EKtot = 78321.5467 EPtot = -396327.6058 BOND = 1399.5829 ANGLE = 3689.4601 DIHED = 5387.7276 1-4 NB = 1806.1838 1-4 EEL = 24394.3492 VDWAALS = 52282.4535 EELEC = -485287.3628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 371127.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318006.6913 EKtot = 78250.7841 EPtot = -396257.4755 BOND = 1396.5806 ANGLE = 3681.8309 DIHED = 5329.2935 1-4 NB = 1803.5144 1-4 EEL = 24451.1650 VDWAALS = 52081.4890 EELEC = -485001.3488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 371128.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318007.5636 EKtot = 78263.0747 EPtot = -396270.6383 BOND = 1365.6079 ANGLE = 3721.3339 DIHED = 5375.7444 1-4 NB = 1793.5573 1-4 EEL = 24400.0409 VDWAALS = 52563.3330 EELEC = -485490.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 371129.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318005.8785 EKtot = 78280.3770 EPtot = -396286.2555 BOND = 1421.6152 ANGLE = 3755.6520 DIHED = 5413.8788 1-4 NB = 1801.3868 1-4 EEL = 24336.7767 VDWAALS = 52346.6536 EELEC = -485362.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 371130.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318006.7562 EKtot = 78357.4983 EPtot = -396364.2545 BOND = 1401.7640 ANGLE = 3759.4529 DIHED = 5385.0430 1-4 NB = 1803.7493 1-4 EEL = 24355.8612 VDWAALS = 52484.5374 EELEC = -485554.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 371131.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318006.2513 EKtot = 77937.6689 EPtot = -395943.9202 BOND = 1415.7350 ANGLE = 3759.5925 DIHED = 5398.1054 1-4 NB = 1755.2856 1-4 EEL = 24229.8791 VDWAALS = 51927.0019 EELEC = -484429.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 371132.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318006.2794 EKtot = 78120.2002 EPtot = -396126.4796 BOND = 1375.5262 ANGLE = 3703.8849 DIHED = 5370.8813 1-4 NB = 1822.7000 1-4 EEL = 24392.3238 VDWAALS = 52186.5550 EELEC = -484978.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 371133.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318005.3082 EKtot = 78284.2263 EPtot = -396289.5345 BOND = 1419.7751 ANGLE = 3796.3483 DIHED = 5397.0413 1-4 NB = 1800.5473 1-4 EEL = 24342.2510 VDWAALS = 52903.2236 EELEC = -485948.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 371134.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318005.5001 EKtot = 78066.0619 EPtot = -396071.5620 BOND = 1405.3771 ANGLE = 3705.4037 DIHED = 5363.7938 1-4 NB = 1814.1566 1-4 EEL = 24406.0419 VDWAALS = 52262.7431 EELEC = -485029.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 371135.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318005.8153 EKtot = 77976.4778 EPtot = -395982.2931 BOND = 1420.4271 ANGLE = 3791.6193 DIHED = 5395.5135 1-4 NB = 1771.3868 1-4 EEL = 24378.9695 VDWAALS = 52850.4302 EELEC = -485590.6395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 371136.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318005.3106 EKtot = 78234.1943 EPtot = -396239.5049 BOND = 1433.5619 ANGLE = 3715.0532 DIHED = 5408.5117 1-4 NB = 1792.8522 1-4 EEL = 24403.8387 VDWAALS = 52247.9743 EELEC = -485241.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 371137.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318006.7755 EKtot = 78161.4694 EPtot = -396168.2449 BOND = 1389.5667 ANGLE = 3693.7976 DIHED = 5368.9271 1-4 NB = 1801.1014 1-4 EEL = 24391.5069 VDWAALS = 52726.1687 EELEC = -485539.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 371138.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318006.4172 EKtot = 78242.9604 EPtot = -396249.3776 BOND = 1385.2728 ANGLE = 3738.7501 DIHED = 5348.4597 1-4 NB = 1775.2588 1-4 EEL = 24403.7885 VDWAALS = 52506.0102 EELEC = -485406.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 371139.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318004.3877 EKtot = 78415.8090 EPtot = -396420.1967 BOND = 1395.4034 ANGLE = 3771.9202 DIHED = 5389.6036 1-4 NB = 1769.2736 1-4 EEL = 24355.0118 VDWAALS = 52272.4949 EELEC = -485373.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 371140.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318004.9544 EKtot = 78351.5794 EPtot = -396356.5338 BOND = 1402.8145 ANGLE = 3789.0338 DIHED = 5403.5771 1-4 NB = 1793.6833 1-4 EEL = 24331.6797 VDWAALS = 52455.1462 EELEC = -485532.4684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 371141.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318005.5864 EKtot = 77842.6326 EPtot = -395848.2190 BOND = 1389.1499 ANGLE = 3782.8821 DIHED = 5375.0873 1-4 NB = 1793.6825 1-4 EEL = 24392.9977 VDWAALS = 52760.8395 EELEC = -485342.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 371142.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318004.1677 EKtot = 78136.8943 EPtot = -396141.0621 BOND = 1407.9274 ANGLE = 3823.7653 DIHED = 5378.0884 1-4 NB = 1817.9559 1-4 EEL = 24285.2516 VDWAALS = 52433.8555 EELEC = -485287.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 371143.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318006.2317 EKtot = 78120.5538 EPtot = -396126.7855 BOND = 1400.5892 ANGLE = 3709.1424 DIHED = 5396.1067 1-4 NB = 1824.7920 1-4 EEL = 24311.3822 VDWAALS = 52900.5272 EELEC = -485669.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 371144.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318006.8908 EKtot = 78360.3525 EPtot = -396367.2433 BOND = 1351.8842 ANGLE = 3719.5098 DIHED = 5363.8898 1-4 NB = 1826.0348 1-4 EEL = 24354.8018 VDWAALS = 52354.2375 EELEC = -485337.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 371145.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318006.5389 EKtot = 78041.9246 EPtot = -396048.4636 BOND = 1370.0315 ANGLE = 3729.4340 DIHED = 5375.0518 1-4 NB = 1790.1932 1-4 EEL = 24337.2650 VDWAALS = 52646.1947 EELEC = -485296.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 371146.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318006.8911 EKtot = 78101.7158 EPtot = -396108.6069 BOND = 1388.5069 ANGLE = 3758.9565 DIHED = 5382.3611 1-4 NB = 1794.7376 1-4 EEL = 24307.7496 VDWAALS = 52692.9200 EELEC = -485433.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 371147.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318007.0560 EKtot = 78108.7572 EPtot = -396115.8132 BOND = 1413.4649 ANGLE = 3686.7961 DIHED = 5403.7113 1-4 NB = 1812.3087 1-4 EEL = 24388.5717 VDWAALS = 51886.3178 EELEC = -484706.9838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 371148.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318005.8381 EKtot = 78221.1944 EPtot = -396227.0326 BOND = 1425.0687 ANGLE = 3771.1718 DIHED = 5364.2370 1-4 NB = 1791.3357 1-4 EEL = 24260.3780 VDWAALS = 52619.4757 EELEC = -485458.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 371149.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318004.5113 EKtot = 77994.6187 EPtot = -395999.1300 BOND = 1420.2824 ANGLE = 3721.1956 DIHED = 5390.8798 1-4 NB = 1779.8864 1-4 EEL = 24299.5252 VDWAALS = 52125.0937 EELEC = -484735.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 371150.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318005.7640 EKtot = 78044.0790 EPtot = -396049.8430 BOND = 1352.3802 ANGLE = 3717.8317 DIHED = 5395.2990 1-4 NB = 1816.9708 1-4 EEL = 24384.0461 VDWAALS = 52058.4531 EELEC = -484774.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 371151.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318005.1534 EKtot = 77869.8438 EPtot = -395874.9972 BOND = 1376.8848 ANGLE = 3744.5842 DIHED = 5394.0139 1-4 NB = 1781.6472 1-4 EEL = 24315.1928 VDWAALS = 52294.5173 EELEC = -484781.8374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 371152.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318007.0402 EKtot = 78175.5199 EPtot = -396182.5601 BOND = 1395.8052 ANGLE = 3727.8375 DIHED = 5377.9986 1-4 NB = 1794.6878 1-4 EEL = 24332.9666 VDWAALS = 52250.0756 EELEC = -485061.9313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 371153.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318006.2413 EKtot = 78000.2281 EPtot = -396006.4694 BOND = 1430.3081 ANGLE = 3752.3991 DIHED = 5375.5694 1-4 NB = 1787.6403 1-4 EEL = 24339.5974 VDWAALS = 52581.2249 EELEC = -485273.2088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 371154.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318004.9046 EKtot = 78162.6842 EPtot = -396167.5888 BOND = 1426.3864 ANGLE = 3705.3927 DIHED = 5398.1233 1-4 NB = 1790.5790 1-4 EEL = 24347.0548 VDWAALS = 52667.1652 EELEC = -485502.2903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6747E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 371155.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318005.0387 EKtot = 78115.9166 EPtot = -396120.9553 BOND = 1419.1430 ANGLE = 3737.4797 DIHED = 5386.7998 1-4 NB = 1806.1344 1-4 EEL = 24382.0338 VDWAALS = 52822.9018 EELEC = -485675.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 371156.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318005.5545 EKtot = 78119.1756 EPtot = -396124.7301 BOND = 1357.6913 ANGLE = 3744.0516 DIHED = 5391.5936 1-4 NB = 1812.0113 1-4 EEL = 24406.7363 VDWAALS = 52600.2605 EELEC = -485437.0746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 371157.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318006.7881 EKtot = 78282.7174 EPtot = -396289.5055 BOND = 1413.1650 ANGLE = 3710.9706 DIHED = 5408.1328 1-4 NB = 1793.0744 1-4 EEL = 24339.5969 VDWAALS = 52248.7571 EELEC = -485203.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3829E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 371158.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318004.5181 EKtot = 78068.8780 EPtot = -396073.3961 BOND = 1442.4989 ANGLE = 3667.4415 DIHED = 5378.9758 1-4 NB = 1795.4705 1-4 EEL = 24368.6396 VDWAALS = 52663.6768 EELEC = -485390.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 371159.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318006.5580 EKtot = 78273.4366 EPtot = -396279.9946 BOND = 1340.0617 ANGLE = 3688.4765 DIHED = 5398.9486 1-4 NB = 1806.9727 1-4 EEL = 24367.8270 VDWAALS = 52260.9174 EELEC = -485143.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 371160.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318006.2786 EKtot = 78159.8957 EPtot = -396166.1743 BOND = 1338.7073 ANGLE = 3794.0500 DIHED = 5441.5229 1-4 NB = 1795.8477 1-4 EEL = 24344.3520 VDWAALS = 53347.9648 EELEC = -486228.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 371161.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318006.1178 EKtot = 78052.4401 EPtot = -396058.5579 BOND = 1387.0073 ANGLE = 3777.3523 DIHED = 5381.3852 1-4 NB = 1797.1773 1-4 EEL = 24372.8964 VDWAALS = 52487.7160 EELEC = -485262.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 371162.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318005.8878 EKtot = 78388.0206 EPtot = -396393.9084 BOND = 1478.1379 ANGLE = 3713.2530 DIHED = 5409.3170 1-4 NB = 1778.0587 1-4 EEL = 24379.2579 VDWAALS = 52055.4254 EELEC = -485207.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 371163.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318005.9409 EKtot = 78217.5042 EPtot = -396223.4451 BOND = 1386.2667 ANGLE = 3753.6869 DIHED = 5372.5372 1-4 NB = 1823.6670 1-4 EEL = 24363.9471 VDWAALS = 52338.4502 EELEC = -485262.0002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 371164.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318006.0981 EKtot = 78162.6065 EPtot = -396168.7046 BOND = 1434.1533 ANGLE = 3700.7686 DIHED = 5360.0717 1-4 NB = 1794.0083 1-4 EEL = 24359.8682 VDWAALS = 52207.9734 EELEC = -485025.5481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 371165.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318004.5955 EKtot = 78116.8516 EPtot = -396121.4471 BOND = 1427.7202 ANGLE = 3745.6720 DIHED = 5384.0405 1-4 NB = 1783.7973 1-4 EEL = 24415.0530 VDWAALS = 52095.2141 EELEC = -484972.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 371166.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -318005.1378 EKtot = 78558.8103 EPtot = -396563.9481 BOND = 1452.9114 ANGLE = 3780.0575 DIHED = 5384.0360 1-4 NB = 1782.8855 1-4 EEL = 24259.0898 VDWAALS = 52393.1707 EELEC = -485616.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 371167.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318007.6098 EKtot = 78376.2056 EPtot = -396383.8154 BOND = 1444.0096 ANGLE = 3723.9250 DIHED = 5376.9119 1-4 NB = 1778.0982 1-4 EEL = 24286.3546 VDWAALS = 52437.6977 EELEC = -485430.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 371168.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318004.7946 EKtot = 78322.0029 EPtot = -396326.7976 BOND = 1410.9971 ANGLE = 3733.0491 DIHED = 5386.8668 1-4 NB = 1773.8851 1-4 EEL = 24370.6514 VDWAALS = 52388.5553 EELEC = -485390.8025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 371169.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318007.2748 EKtot = 78325.5582 EPtot = -396332.8330 BOND = 1358.0265 ANGLE = 3634.2248 DIHED = 5385.2931 1-4 NB = 1802.7972 1-4 EEL = 24430.2065 VDWAALS = 52391.8506 EELEC = -485335.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 371170.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318004.6886 EKtot = 77998.5408 EPtot = -396003.2294 BOND = 1424.5492 ANGLE = 3691.3321 DIHED = 5439.7966 1-4 NB = 1774.2772 1-4 EEL = 24394.4958 VDWAALS = 52971.0699 EELEC = -485698.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 371171.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318004.4890 EKtot = 78092.2377 EPtot = -396096.7267 BOND = 1363.2603 ANGLE = 3739.4304 DIHED = 5423.0454 1-4 NB = 1792.6600 1-4 EEL = 24386.6648 VDWAALS = 52583.7415 EELEC = -485385.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 371172.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318004.7257 EKtot = 77791.6886 EPtot = -395796.4143 BOND = 1377.2818 ANGLE = 3708.8811 DIHED = 5341.9677 1-4 NB = 1852.3726 1-4 EEL = 24411.3036 VDWAALS = 52426.7656 EELEC = -484914.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 371173.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318006.9071 EKtot = 78077.7564 EPtot = -396084.6635 BOND = 1377.2773 ANGLE = 3732.0450 DIHED = 5370.5379 1-4 NB = 1810.7324 1-4 EEL = 24375.9571 VDWAALS = 52351.2454 EELEC = -485102.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 371174.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318007.4951 EKtot = 78012.1144 EPtot = -396019.6095 BOND = 1365.1422 ANGLE = 3623.6312 DIHED = 5371.3937 1-4 NB = 1783.6470 1-4 EEL = 24391.8983 VDWAALS = 51887.0598 EELEC = -484442.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 371175.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318005.8468 EKtot = 78216.7608 EPtot = -396222.6076 BOND = 1359.2065 ANGLE = 3710.2296 DIHED = 5321.7029 1-4 NB = 1770.6038 1-4 EEL = 24304.8118 VDWAALS = 52612.9733 EELEC = -485302.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 371176.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318006.1499 EKtot = 78094.8035 EPtot = -396100.9534 BOND = 1387.6420 ANGLE = 3644.3384 DIHED = 5356.9195 1-4 NB = 1807.2839 1-4 EEL = 24429.9959 VDWAALS = 52071.9383 EELEC = -484799.0715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 371177.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318004.7897 EKtot = 78108.9843 EPtot = -396113.7739 BOND = 1418.2079 ANGLE = 3632.9767 DIHED = 5358.4789 1-4 NB = 1800.3209 1-4 EEL = 24313.6076 VDWAALS = 52362.0938 EELEC = -484999.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 371178.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318004.7056 EKtot = 77794.6341 EPtot = -395799.3397 BOND = 1380.8657 ANGLE = 3732.2641 DIHED = 5372.9185 1-4 NB = 1798.0804 1-4 EEL = 24378.8168 VDWAALS = 52296.5912 EELEC = -484758.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 371179.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318007.7506 EKtot = 78361.0257 EPtot = -396368.7763 BOND = 1415.2374 ANGLE = 3729.0480 DIHED = 5404.9021 1-4 NB = 1777.5187 1-4 EEL = 24351.0734 VDWAALS = 52391.1882 EELEC = -485437.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 371180.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318005.3625 EKtot = 78226.8800 EPtot = -396232.2425 BOND = 1380.7050 ANGLE = 3698.3260 DIHED = 5389.1470 1-4 NB = 1786.2600 1-4 EEL = 24394.2746 VDWAALS = 52332.7051 EELEC = -485213.6602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 371181.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318006.4713 EKtot = 78387.8901 EPtot = -396394.3614 BOND = 1353.2612 ANGLE = 3696.4653 DIHED = 5381.4672 1-4 NB = 1782.0647 1-4 EEL = 24377.6741 VDWAALS = 52777.3148 EELEC = -485762.6088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 371182.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318006.2781 EKtot = 78030.4574 EPtot = -396036.7355 BOND = 1402.3322 ANGLE = 3724.7065 DIHED = 5369.0701 1-4 NB = 1815.6857 1-4 EEL = 24402.2376 VDWAALS = 53071.7495 EELEC = -485822.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 371183.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318006.2882 EKtot = 78305.8618 EPtot = -396312.1500 BOND = 1446.1520 ANGLE = 3573.3650 DIHED = 5376.2393 1-4 NB = 1789.1505 1-4 EEL = 24457.1490 VDWAALS = 52412.7239 EELEC = -485366.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 371184.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318004.7814 EKtot = 78179.6599 EPtot = -396184.4413 BOND = 1396.2998 ANGLE = 3736.5030 DIHED = 5371.5030 1-4 NB = 1793.9137 1-4 EEL = 24341.7035 VDWAALS = 52003.3576 EELEC = -484827.7220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 371185.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318007.1870 EKtot = 78438.7882 EPtot = -396445.9752 BOND = 1320.8311 ANGLE = 3665.4542 DIHED = 5376.1260 1-4 NB = 1803.9217 1-4 EEL = 24347.2963 VDWAALS = 52469.5393 EELEC = -485429.1439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 371186.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318006.4375 EKtot = 78244.8548 EPtot = -396251.2923 BOND = 1379.4569 ANGLE = 3702.3439 DIHED = 5328.8120 1-4 NB = 1831.6032 1-4 EEL = 24410.8812 VDWAALS = 52880.7344 EELEC = -485785.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 371187.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318006.1426 EKtot = 78081.6787 EPtot = -396087.8213 BOND = 1405.4387 ANGLE = 3708.8633 DIHED = 5331.9437 1-4 NB = 1830.9285 1-4 EEL = 24373.3648 VDWAALS = 52168.1941 EELEC = -484906.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 371188.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318004.3388 EKtot = 77996.4455 EPtot = -396000.7843 BOND = 1398.6936 ANGLE = 3666.0937 DIHED = 5330.2911 1-4 NB = 1832.6162 1-4 EEL = 24415.7555 VDWAALS = 53135.0578 EELEC = -485779.2922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 371189.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318005.9233 EKtot = 78204.1346 EPtot = -396210.0579 BOND = 1410.2144 ANGLE = 3696.4850 DIHED = 5412.3862 1-4 NB = 1811.9412 1-4 EEL = 24358.9166 VDWAALS = 52615.6376 EELEC = -485515.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 371190.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318005.2197 EKtot = 78478.7492 EPtot = -396483.9689 BOND = 1411.8933 ANGLE = 3681.0213 DIHED = 5356.9501 1-4 NB = 1782.4160 1-4 EEL = 24361.0139 VDWAALS = 52495.6585 EELEC = -485572.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 371191.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318004.2689 EKtot = 78208.0497 EPtot = -396212.3187 BOND = 1435.0295 ANGLE = 3724.6076 DIHED = 5401.3956 1-4 NB = 1804.5837 1-4 EEL = 24284.3606 VDWAALS = 52529.0211 EELEC = -485391.3167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 371192.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318005.2954 EKtot = 78097.5551 EPtot = -396102.8505 BOND = 1384.6331 ANGLE = 3689.6227 DIHED = 5347.8130 1-4 NB = 1815.7960 1-4 EEL = 24340.7232 VDWAALS = 52084.4128 EELEC = -484765.8513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 371193.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318006.4395 EKtot = 78077.9030 EPtot = -396084.3425 BOND = 1383.6864 ANGLE = 3673.6342 DIHED = 5365.8019 1-4 NB = 1786.1660 1-4 EEL = 24344.6709 VDWAALS = 52681.0441 EELEC = -485319.3459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 371194.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318006.3251 EKtot = 77967.7140 EPtot = -395974.0390 BOND = 1400.2609 ANGLE = 3723.8112 DIHED = 5355.6764 1-4 NB = 1787.5286 1-4 EEL = 24406.9511 VDWAALS = 52233.4160 EELEC = -484881.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 371195.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318005.7253 EKtot = 78278.2351 EPtot = -396283.9604 BOND = 1379.3618 ANGLE = 3727.3729 DIHED = 5370.1249 1-4 NB = 1804.3556 1-4 EEL = 24357.1983 VDWAALS = 52044.4939 EELEC = -484966.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 371196.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318006.8827 EKtot = 78116.0208 EPtot = -396122.9035 BOND = 1390.8310 ANGLE = 3800.5836 DIHED = 5380.0247 1-4 NB = 1775.4370 1-4 EEL = 24301.1870 VDWAALS = 52629.3900 EELEC = -485400.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 371197.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318005.5185 EKtot = 78419.3581 EPtot = -396424.8766 BOND = 1369.2018 ANGLE = 3739.7454 DIHED = 5331.1456 1-4 NB = 1823.0198 1-4 EEL = 24419.1207 VDWAALS = 52823.3284 EELEC = -485930.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 371198.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318006.1408 EKtot = 78254.1571 EPtot = -396260.2979 BOND = 1369.5303 ANGLE = 3726.2501 DIHED = 5338.9968 1-4 NB = 1809.4744 1-4 EEL = 24402.8083 VDWAALS = 52557.0438 EELEC = -485464.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 371199.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318005.2611 EKtot = 78391.9151 EPtot = -396397.1762 BOND = 1378.8783 ANGLE = 3722.0298 DIHED = 5401.9981 1-4 NB = 1809.7456 1-4 EEL = 24377.4915 VDWAALS = 51876.6633 EELEC = -484963.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 371200.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -318006.6342 EKtot = 78589.9078 EPtot = -396596.5420 BOND = 1397.9436 ANGLE = 3712.6034 DIHED = 5386.4539 1-4 NB = 1761.0343 1-4 EEL = 24326.2250 VDWAALS = 52404.7757 EELEC = -485585.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 371201.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318005.3475 EKtot = 78180.3268 EPtot = -396185.6743 BOND = 1403.8442 ANGLE = 3712.3707 DIHED = 5387.0932 1-4 NB = 1828.7596 1-4 EEL = 24361.5595 VDWAALS = 52914.9051 EELEC = -485794.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 371202.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318005.8289 EKtot = 77934.4722 EPtot = -395940.3010 BOND = 1408.4847 ANGLE = 3784.2923 DIHED = 5399.5500 1-4 NB = 1790.6360 1-4 EEL = 24375.8997 VDWAALS = 52331.6878 EELEC = -485030.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 371203.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318005.1901 EKtot = 78024.1085 EPtot = -396029.2985 BOND = 1450.8318 ANGLE = 3734.3923 DIHED = 5408.6726 1-4 NB = 1762.0351 1-4 EEL = 24402.3565 VDWAALS = 52614.8662 EELEC = -485402.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 371204.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318004.6616 EKtot = 78108.1655 EPtot = -396112.8271 BOND = 1420.7024 ANGLE = 3766.5808 DIHED = 5393.0268 1-4 NB = 1767.2890 1-4 EEL = 24399.5032 VDWAALS = 52677.4728 EELEC = -485537.4019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 371205.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318005.6295 EKtot = 78058.7909 EPtot = -396064.4204 BOND = 1369.6092 ANGLE = 3810.2213 DIHED = 5388.9646 1-4 NB = 1821.0296 1-4 EEL = 24387.0307 VDWAALS = 52617.0058 EELEC = -485458.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 371206.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318006.1473 EKtot = 78265.4178 EPtot = -396271.5651 BOND = 1354.3166 ANGLE = 3749.2432 DIHED = 5407.8841 1-4 NB = 1783.0805 1-4 EEL = 24380.2402 VDWAALS = 52814.2467 EELEC = -485760.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 371207.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318003.7831 EKtot = 77929.8770 EPtot = -395933.6601 BOND = 1365.2115 ANGLE = 3661.4369 DIHED = 5352.2150 1-4 NB = 1822.3813 1-4 EEL = 24462.3952 VDWAALS = 52700.9884 EELEC = -485298.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 371208.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318005.7751 EKtot = 78074.9156 EPtot = -396080.6907 BOND = 1388.7573 ANGLE = 3627.5540 DIHED = 5407.3939 1-4 NB = 1805.6332 1-4 EEL = 24367.5739 VDWAALS = 52598.5539 EELEC = -485276.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 371209.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318006.7261 EKtot = 78402.7039 EPtot = -396409.4300 BOND = 1354.6757 ANGLE = 3759.8381 DIHED = 5412.0115 1-4 NB = 1810.6777 1-4 EEL = 24379.7901 VDWAALS = 52356.4263 EELEC = -485482.8495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 371210.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318004.1082 EKtot = 78143.8852 EPtot = -396147.9934 BOND = 1351.3723 ANGLE = 3727.1841 DIHED = 5384.6865 1-4 NB = 1785.0169 1-4 EEL = 24406.6186 VDWAALS = 51739.9462 EELEC = -484542.8181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 371211.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318005.0394 EKtot = 78084.8819 EPtot = -396089.9213 BOND = 1364.4103 ANGLE = 3726.7790 DIHED = 5363.6597 1-4 NB = 1820.4793 1-4 EEL = 24409.8855 VDWAALS = 52412.3634 EELEC = -485187.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 371212.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318005.5280 EKtot = 78243.3253 EPtot = -396248.8532 BOND = 1442.7317 ANGLE = 3681.7195 DIHED = 5349.2987 1-4 NB = 1766.8596 1-4 EEL = 24328.2169 VDWAALS = 53004.2441 EELEC = -485821.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 371213.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318006.1577 EKtot = 78405.2339 EPtot = -396411.3916 BOND = 1367.6904 ANGLE = 3604.4772 DIHED = 5398.2907 1-4 NB = 1811.0627 1-4 EEL = 24464.3137 VDWAALS = 52102.0251 EELEC = -485159.2513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 371214.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318004.4701 EKtot = 78394.1213 EPtot = -396398.5915 BOND = 1405.3246 ANGLE = 3673.2437 DIHED = 5362.8618 1-4 NB = 1817.2792 1-4 EEL = 24418.6815 VDWAALS = 52830.7378 EELEC = -485906.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 371215.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318004.6713 EKtot = 78028.8258 EPtot = -396033.4971 BOND = 1372.2433 ANGLE = 3736.2732 DIHED = 5380.0327 1-4 NB = 1778.5627 1-4 EEL = 24293.4650 VDWAALS = 52458.1282 EELEC = -485052.2021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 371216.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318005.8984 EKtot = 78096.8586 EPtot = -396102.7570 BOND = 1377.8961 ANGLE = 3754.0476 DIHED = 5387.4665 1-4 NB = 1780.3361 1-4 EEL = 24352.3980 VDWAALS = 51993.7127 EELEC = -484748.6139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 371217.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318006.4230 EKtot = 78301.9406 EPtot = -396308.3636 BOND = 1428.3588 ANGLE = 3694.7042 DIHED = 5387.3343 1-4 NB = 1769.9663 1-4 EEL = 24354.8444 VDWAALS = 52222.5062 EELEC = -485166.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 371218.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318005.7476 EKtot = 78209.0821 EPtot = -396214.8297 BOND = 1410.2064 ANGLE = 3732.2719 DIHED = 5365.1000 1-4 NB = 1780.0519 1-4 EEL = 24383.6156 VDWAALS = 52377.0055 EELEC = -485263.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 371219.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318005.6693 EKtot = 77999.8568 EPtot = -396005.5261 BOND = 1404.8383 ANGLE = 3736.8685 DIHED = 5396.3692 1-4 NB = 1770.9094 1-4 EEL = 24324.1011 VDWAALS = 52132.7786 EELEC = -484771.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 371220.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318006.3892 EKtot = 78126.8706 EPtot = -396133.2598 BOND = 1360.6437 ANGLE = 3689.0095 DIHED = 5428.8145 1-4 NB = 1808.0465 1-4 EEL = 24386.8911 VDWAALS = 52326.2679 EELEC = -485132.9331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 371221.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318004.8951 EKtot = 78004.7871 EPtot = -396009.6822 BOND = 1467.5152 ANGLE = 3693.9984 DIHED = 5399.4392 1-4 NB = 1778.8151 1-4 EEL = 24300.8029 VDWAALS = 52378.3892 EELEC = -485028.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 371222.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318006.1554 EKtot = 77919.1256 EPtot = -395925.2810 BOND = 1389.9731 ANGLE = 3688.6262 DIHED = 5381.5410 1-4 NB = 1824.6751 1-4 EEL = 24457.4303 VDWAALS = 52737.4375 EELEC = -485404.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 371223.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318005.6461 EKtot = 78361.6119 EPtot = -396367.2581 BOND = 1401.0982 ANGLE = 3677.2254 DIHED = 5368.3397 1-4 NB = 1782.4049 1-4 EEL = 24357.3518 VDWAALS = 52613.5183 EELEC = -485567.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 371224.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318005.7963 EKtot = 78100.6541 EPtot = -396106.4504 BOND = 1467.2822 ANGLE = 3701.4185 DIHED = 5399.2350 1-4 NB = 1798.9626 1-4 EEL = 24352.3665 VDWAALS = 52754.1750 EELEC = -485579.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 371225.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318006.2513 EKtot = 78460.8418 EPtot = -396467.0931 BOND = 1436.5057 ANGLE = 3727.6635 DIHED = 5332.6950 1-4 NB = 1807.9724 1-4 EEL = 24304.0098 VDWAALS = 52996.0434 EELEC = -486071.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 371226.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318005.2248 EKtot = 78254.6819 EPtot = -396259.9067 BOND = 1432.2340 ANGLE = 3711.3737 DIHED = 5400.3125 1-4 NB = 1789.8587 1-4 EEL = 24388.9928 VDWAALS = 51762.2115 EELEC = -484744.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 371227.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318003.0968 EKtot = 77942.8152 EPtot = -395945.9121 BOND = 1419.9507 ANGLE = 3705.5606 DIHED = 5387.3412 1-4 NB = 1786.1346 1-4 EEL = 24348.8344 VDWAALS = 52030.7474 EELEC = -484624.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 371228.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318004.9779 EKtot = 78199.8388 EPtot = -396204.8167 BOND = 1427.0003 ANGLE = 3705.3950 DIHED = 5376.9666 1-4 NB = 1797.4778 1-4 EEL = 24389.4382 VDWAALS = 52227.3179 EELEC = -485128.4125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 371229.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318005.1190 EKtot = 77945.2230 EPtot = -395950.3420 BOND = 1460.9771 ANGLE = 3716.0332 DIHED = 5424.9725 1-4 NB = 1751.6127 1-4 EEL = 24359.2125 VDWAALS = 52593.4945 EELEC = -485256.6444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 371230.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318006.1882 EKtot = 78395.0551 EPtot = -396401.2433 BOND = 1402.3840 ANGLE = 3683.5347 DIHED = 5368.9652 1-4 NB = 1790.8338 1-4 EEL = 24332.0421 VDWAALS = 52753.8011 EELEC = -485732.8042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 371231.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318006.3950 EKtot = 78468.0330 EPtot = -396474.4280 BOND = 1364.9395 ANGLE = 3745.4848 DIHED = 5339.0074 1-4 NB = 1786.7162 1-4 EEL = 24404.2208 VDWAALS = 51899.0370 EELEC = -485013.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 371232.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318005.2977 EKtot = 78267.3595 EPtot = -396272.6572 BOND = 1388.2341 ANGLE = 3717.0926 DIHED = 5334.1882 1-4 NB = 1808.3772 1-4 EEL = 24359.3075 VDWAALS = 52249.5776 EELEC = -485129.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 371233.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318006.2416 EKtot = 78006.5735 EPtot = -396012.8151 BOND = 1416.4294 ANGLE = 3738.3224 DIHED = 5369.1981 1-4 NB = 1805.5570 1-4 EEL = 24378.3471 VDWAALS = 52076.8129 EELEC = -484797.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 371234.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318005.4333 EKtot = 77955.7871 EPtot = -395961.2203 BOND = 1412.8810 ANGLE = 3662.2388 DIHED = 5376.4475 1-4 NB = 1797.1154 1-4 EEL = 24337.7627 VDWAALS = 52143.1040 EELEC = -484690.7697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 371235.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318005.6088 EKtot = 77980.1279 EPtot = -395985.7367 BOND = 1384.1937 ANGLE = 3685.8227 DIHED = 5329.6569 1-4 NB = 1779.9355 1-4 EEL = 24336.2423 VDWAALS = 53055.9767 EELEC = -485557.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 371236.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318005.3160 EKtot = 78449.4774 EPtot = -396454.7934 BOND = 1394.6020 ANGLE = 3721.2918 DIHED = 5365.4947 1-4 NB = 1776.6791 1-4 EEL = 24297.5509 VDWAALS = 52189.1732 EELEC = -485199.5851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 371237.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -318005.6914 EKtot = 78561.8214 EPtot = -396567.5129 BOND = 1418.6082 ANGLE = 3691.2288 DIHED = 5370.2384 1-4 NB = 1781.7006 1-4 EEL = 24307.6782 VDWAALS = 52118.5966 EELEC = -485255.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 371238.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318007.5502 EKtot = 78262.8687 EPtot = -396270.4189 BOND = 1411.8411 ANGLE = 3717.5737 DIHED = 5365.2019 1-4 NB = 1799.0696 1-4 EEL = 24312.8588 VDWAALS = 52547.6568 EELEC = -485424.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 371239.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318005.7769 EKtot = 78186.0129 EPtot = -396191.7898 BOND = 1419.5827 ANGLE = 3740.2088 DIHED = 5396.8676 1-4 NB = 1775.2573 1-4 EEL = 24306.6402 VDWAALS = 52248.2427 EELEC = -485078.5890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 371240.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318005.3518 EKtot = 77713.1466 EPtot = -395718.4984 BOND = 1410.7252 ANGLE = 3714.6451 DIHED = 5381.8587 1-4 NB = 1789.2063 1-4 EEL = 24350.3061 VDWAALS = 52555.3062 EELEC = -484920.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 371241.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318005.0029 EKtot = 77911.2331 EPtot = -395916.2361 BOND = 1401.8014 ANGLE = 3727.2671 DIHED = 5420.9669 1-4 NB = 1774.7521 1-4 EEL = 24283.1646 VDWAALS = 52585.2487 EELEC = -485109.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 371242.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318003.7567 EKtot = 77991.8573 EPtot = -395995.6140 BOND = 1409.3653 ANGLE = 3812.9999 DIHED = 5351.8142 1-4 NB = 1798.4646 1-4 EEL = 24366.8544 VDWAALS = 52388.6317 EELEC = -485123.7441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 371243.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318004.8780 EKtot = 77936.3790 EPtot = -395941.2570 BOND = 1421.3537 ANGLE = 3743.3868 DIHED = 5409.1131 1-4 NB = 1790.2358 1-4 EEL = 24299.6596 VDWAALS = 52893.3088 EELEC = -485498.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 371244.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318006.5247 EKtot = 78211.2563 EPtot = -396217.7810 BOND = 1409.2917 ANGLE = 3725.7058 DIHED = 5398.3677 1-4 NB = 1807.9432 1-4 EEL = 24331.6190 VDWAALS = 52260.6452 EELEC = -485151.3536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 371245.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318007.7325 EKtot = 77843.9312 EPtot = -395851.6637 BOND = 1477.9925 ANGLE = 3733.4070 DIHED = 5419.6646 1-4 NB = 1790.1272 1-4 EEL = 24285.3279 VDWAALS = 52453.0352 EELEC = -485011.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 371246.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318006.4819 EKtot = 78139.5374 EPtot = -396146.0193 BOND = 1430.2940 ANGLE = 3733.8199 DIHED = 5416.6355 1-4 NB = 1787.6145 1-4 EEL = 24378.7800 VDWAALS = 51827.0542 EELEC = -484720.2173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 371247.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318005.5263 EKtot = 78215.9649 EPtot = -396221.4913 BOND = 1423.0858 ANGLE = 3818.9191 DIHED = 5368.7149 1-4 NB = 1793.6088 1-4 EEL = 24379.1708 VDWAALS = 52371.6890 EELEC = -485376.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 371248.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318004.6732 EKtot = 78320.9102 EPtot = -396325.5834 BOND = 1424.8517 ANGLE = 3810.8502 DIHED = 5391.4286 1-4 NB = 1782.1990 1-4 EEL = 24357.7197 VDWAALS = 52293.3599 EELEC = -485385.9925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 371249.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318005.7816 EKtot = 77967.1722 EPtot = -395972.9538 BOND = 1429.3868 ANGLE = 3768.4601 DIHED = 5362.9407 1-4 NB = 1786.6817 1-4 EEL = 24296.1220 VDWAALS = 52227.3185 EELEC = -484843.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 371250.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318006.9508 EKtot = 78343.9320 EPtot = -396350.8829 BOND = 1343.5094 ANGLE = 3805.0679 DIHED = 5422.7502 1-4 NB = 1794.1855 1-4 EEL = 24339.9976 VDWAALS = 52437.3473 EELEC = -485493.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 371251.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318006.3820 EKtot = 78062.3421 EPtot = -396068.7241 BOND = 1387.4950 ANGLE = 3749.2953 DIHED = 5373.8818 1-4 NB = 1794.1662 1-4 EEL = 24345.2287 VDWAALS = 51936.5129 EELEC = -484655.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 371252.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318006.8129 EKtot = 78360.8002 EPtot = -396367.6130 BOND = 1460.0216 ANGLE = 3673.3644 DIHED = 5378.1758 1-4 NB = 1840.4110 1-4 EEL = 24398.7918 VDWAALS = 52595.9183 EELEC = -485714.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 371253.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318006.0959 EKtot = 78045.2274 EPtot = -396051.3233 BOND = 1407.5073 ANGLE = 3745.3025 DIHED = 5379.4134 1-4 NB = 1816.8326 1-4 EEL = 24404.7529 VDWAALS = 52322.8933 EELEC = -485128.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 371254.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318006.1411 EKtot = 78524.5159 EPtot = -396530.6570 BOND = 1396.7421 ANGLE = 3753.3383 DIHED = 5364.9335 1-4 NB = 1805.7815 1-4 EEL = 24339.9108 VDWAALS = 52728.5119 EELEC = -485919.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 371255.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318006.2142 EKtot = 78084.3878 EPtot = -396090.6020 BOND = 1420.1128 ANGLE = 3746.3615 DIHED = 5370.0899 1-4 NB = 1790.2265 1-4 EEL = 24351.3597 VDWAALS = 52150.0417 EELEC = -484918.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 371256.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318005.0245 EKtot = 78320.6078 EPtot = -396325.6323 BOND = 1413.5257 ANGLE = 3698.0138 DIHED = 5349.3356 1-4 NB = 1835.9946 1-4 EEL = 24472.6365 VDWAALS = 52865.1826 EELEC = -485960.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 371257.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318005.0110 EKtot = 78448.8964 EPtot = -396453.9074 BOND = 1413.2372 ANGLE = 3735.5397 DIHED = 5324.8613 1-4 NB = 1805.7455 1-4 EEL = 24392.2186 VDWAALS = 52369.0115 EELEC = -485494.5212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 371258.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318005.4950 EKtot = 78206.2935 EPtot = -396211.7885 BOND = 1415.2459 ANGLE = 3683.5068 DIHED = 5387.9255 1-4 NB = 1798.4234 1-4 EEL = 24377.7915 VDWAALS = 52190.8291 EELEC = -485065.5106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 371259.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318007.2533 EKtot = 78135.5231 EPtot = -396142.7763 BOND = 1380.4468 ANGLE = 3691.3727 DIHED = 5335.0016 1-4 NB = 1817.3203 1-4 EEL = 24383.7803 VDWAALS = 52518.7656 EELEC = -485269.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 371260.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318007.9637 EKtot = 78334.0385 EPtot = -396342.0022 BOND = 1391.8729 ANGLE = 3734.5057 DIHED = 5416.4059 1-4 NB = 1800.5408 1-4 EEL = 24401.7109 VDWAALS = 52481.4694 EELEC = -485568.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 371261.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318007.0024 EKtot = 78456.5591 EPtot = -396463.5616 BOND = 1390.1078 ANGLE = 3709.2408 DIHED = 5424.2808 1-4 NB = 1781.8961 1-4 EEL = 24337.7669 VDWAALS = 52473.4493 EELEC = -485580.3032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 371262.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318003.8124 EKtot = 78212.3497 EPtot = -396216.1622 BOND = 1381.1986 ANGLE = 3772.1053 DIHED = 5360.6531 1-4 NB = 1817.1344 1-4 EEL = 24298.6086 VDWAALS = 52826.1736 EELEC = -485672.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 371263.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318005.5319 EKtot = 78182.7899 EPtot = -396188.3218 BOND = 1373.1741 ANGLE = 3648.6187 DIHED = 5407.1394 1-4 NB = 1788.1029 1-4 EEL = 24406.2654 VDWAALS = 51961.0942 EELEC = -484772.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 371264.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318005.9706 EKtot = 78026.0939 EPtot = -396032.0645 BOND = 1376.0241 ANGLE = 3635.6367 DIHED = 5383.2085 1-4 NB = 1800.0927 1-4 EEL = 24462.1851 VDWAALS = 52333.2389 EELEC = -485022.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 371265.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318004.4756 EKtot = 78364.9397 EPtot = -396369.4154 BOND = 1396.8466 ANGLE = 3719.2997 DIHED = 5390.8756 1-4 NB = 1811.5670 1-4 EEL = 24327.3969 VDWAALS = 52751.1509 EELEC = -485766.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 371266.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318005.5761 EKtot = 78099.5892 EPtot = -396105.1652 BOND = 1337.6821 ANGLE = 3720.4870 DIHED = 5391.1403 1-4 NB = 1786.3000 1-4 EEL = 24324.5695 VDWAALS = 52694.6392 EELEC = -485359.9833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 371267.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318006.9028 EKtot = 78326.4651 EPtot = -396333.3679 BOND = 1403.9137 ANGLE = 3701.4332 DIHED = 5391.9344 1-4 NB = 1800.9869 1-4 EEL = 24390.9261 VDWAALS = 52304.1541 EELEC = -485326.7163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 371268.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -318006.3245 EKtot = 78614.4812 EPtot = -396620.8057 BOND = 1400.6231 ANGLE = 3651.9973 DIHED = 5392.9222 1-4 NB = 1812.6434 1-4 EEL = 24394.2046 VDWAALS = 52611.7763 EELEC = -485884.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 371269.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318004.8449 EKtot = 78045.8547 EPtot = -396050.6996 BOND = 1394.1369 ANGLE = 3717.7755 DIHED = 5385.3756 1-4 NB = 1773.1059 1-4 EEL = 24399.9652 VDWAALS = 51808.8953 EELEC = -484529.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 371270.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318003.4880 EKtot = 77765.0934 EPtot = -395768.5814 BOND = 1414.9833 ANGLE = 3681.7928 DIHED = 5378.2954 1-4 NB = 1791.6502 1-4 EEL = 24344.5662 VDWAALS = 52383.6413 EELEC = -484763.5107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 371271.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318007.7057 EKtot = 78333.5272 EPtot = -396341.2329 BOND = 1406.7546 ANGLE = 3659.6528 DIHED = 5370.2970 1-4 NB = 1797.8477 1-4 EEL = 24437.7237 VDWAALS = 52570.3025 EELEC = -485583.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 371272.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318006.6119 EKtot = 77988.5855 EPtot = -395995.1974 BOND = 1366.2553 ANGLE = 3692.1150 DIHED = 5364.3949 1-4 NB = 1769.7766 1-4 EEL = 24394.6242 VDWAALS = 52162.1368 EELEC = -484744.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 371273.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318005.6265 EKtot = 78330.7023 EPtot = -396336.3288 BOND = 1418.4674 ANGLE = 3695.5904 DIHED = 5386.7935 1-4 NB = 1763.5096 1-4 EEL = 24301.2098 VDWAALS = 52842.9247 EELEC = -485744.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 371274.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318006.0269 EKtot = 77939.7963 EPtot = -395945.8231 BOND = 1411.1046 ANGLE = 3693.7426 DIHED = 5416.2132 1-4 NB = 1820.5861 1-4 EEL = 24354.3483 VDWAALS = 52262.8343 EELEC = -484904.6521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 371275.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318006.1294 EKtot = 78302.4430 EPtot = -396308.5724 BOND = 1410.8387 ANGLE = 3725.9713 DIHED = 5387.1545 1-4 NB = 1807.0545 1-4 EEL = 24380.3067 VDWAALS = 52857.3919 EELEC = -485877.2900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 371276.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318006.0740 EKtot = 78235.7680 EPtot = -396241.8420 BOND = 1459.9455 ANGLE = 3734.0209 DIHED = 5396.1514 1-4 NB = 1749.0267 1-4 EEL = 24256.8101 VDWAALS = 52221.3215 EELEC = -485059.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 371277.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318005.0788 EKtot = 77966.3813 EPtot = -395971.4601 BOND = 1379.9675 ANGLE = 3702.8809 DIHED = 5367.8681 1-4 NB = 1775.2082 1-4 EEL = 24317.5439 VDWAALS = 52890.1337 EELEC = -485405.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 371278.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318005.8314 EKtot = 78169.8411 EPtot = -396175.6726 BOND = 1399.9976 ANGLE = 3716.0186 DIHED = 5342.2368 1-4 NB = 1785.0678 1-4 EEL = 24320.3366 VDWAALS = 52495.2608 EELEC = -485234.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 371279.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318006.3654 EKtot = 78220.2257 EPtot = -396226.5911 BOND = 1409.8678 ANGLE = 3715.8163 DIHED = 5409.9097 1-4 NB = 1810.3405 1-4 EEL = 24324.0924 VDWAALS = 51977.8104 EELEC = -484874.4283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 371280.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318004.2940 EKtot = 78213.7322 EPtot = -396218.0262 BOND = 1409.6327 ANGLE = 3682.5963 DIHED = 5383.2248 1-4 NB = 1792.8358 1-4 EEL = 24297.9134 VDWAALS = 53173.6826 EELEC = -485957.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 371281.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318003.8549 EKtot = 77991.0935 EPtot = -395994.9483 BOND = 1403.4805 ANGLE = 3708.2914 DIHED = 5378.2147 1-4 NB = 1809.9609 1-4 EEL = 24363.0724 VDWAALS = 52460.7999 EELEC = -485118.7680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9715E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 371282.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318005.1077 EKtot = 78095.2125 EPtot = -396100.3203 BOND = 1413.0806 ANGLE = 3656.5356 DIHED = 5422.3726 1-4 NB = 1803.4216 1-4 EEL = 24349.0239 VDWAALS = 52516.5086 EELEC = -485261.2631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 371283.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318007.2285 EKtot = 78181.1378 EPtot = -396188.3663 BOND = 1311.3763 ANGLE = 3693.4764 DIHED = 5369.5014 1-4 NB = 1779.1946 1-4 EEL = 24426.4614 VDWAALS = 52381.4729 EELEC = -485149.8493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 371284.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318005.6687 EKtot = 78176.1988 EPtot = -396181.8675 BOND = 1399.6775 ANGLE = 3624.4894 DIHED = 5386.2004 1-4 NB = 1802.4146 1-4 EEL = 24353.6778 VDWAALS = 52463.0246 EELEC = -485211.3519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 371285.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318005.0840 EKtot = 77753.7090 EPtot = -395758.7929 BOND = 1385.4055 ANGLE = 3718.2564 DIHED = 5384.7223 1-4 NB = 1777.3428 1-4 EEL = 24377.6309 VDWAALS = 52644.1150 EELEC = -485046.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 371286.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318006.4125 EKtot = 78397.8137 EPtot = -396404.2262 BOND = 1385.6610 ANGLE = 3716.5586 DIHED = 5401.6260 1-4 NB = 1774.0877 1-4 EEL = 24390.0816 VDWAALS = 52417.7987 EELEC = -485490.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 371287.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -318005.9982 EKtot = 78573.9010 EPtot = -396579.8992 BOND = 1341.2819 ANGLE = 3734.5389 DIHED = 5394.5027 1-4 NB = 1803.8429 1-4 EEL = 24384.3563 VDWAALS = 52502.0128 EELEC = -485740.4347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 371288.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318005.2684 EKtot = 78057.6443 EPtot = -396062.9126 BOND = 1391.3046 ANGLE = 3731.7857 DIHED = 5464.2248 1-4 NB = 1777.1579 1-4 EEL = 24327.0760 VDWAALS = 52474.2677 EELEC = -485228.7293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 371289.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318007.5001 EKtot = 78207.4509 EPtot = -396214.9509 BOND = 1345.7851 ANGLE = 3701.2135 DIHED = 5418.9187 1-4 NB = 1795.9719 1-4 EEL = 24388.4193 VDWAALS = 52791.3907 EELEC = -485656.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 371290.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318006.9788 EKtot = 78256.0663 EPtot = -396263.0451 BOND = 1450.2725 ANGLE = 3642.9182 DIHED = 5359.8907 1-4 NB = 1780.6710 1-4 EEL = 24348.4166 VDWAALS = 52930.5187 EELEC = -485775.7328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7464E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 371291.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318006.6776 EKtot = 78367.8280 EPtot = -396374.5056 BOND = 1383.5766 ANGLE = 3727.5874 DIHED = 5342.7012 1-4 NB = 1792.0976 1-4 EEL = 24386.7858 VDWAALS = 52082.0786 EELEC = -485089.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 371292.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318004.6635 EKtot = 78166.8737 EPtot = -396171.5373 BOND = 1397.1141 ANGLE = 3758.8906 DIHED = 5396.2521 1-4 NB = 1762.4712 1-4 EEL = 24334.5515 VDWAALS = 52795.9583 EELEC = -485616.7752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 371293.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318004.8361 EKtot = 78140.3877 EPtot = -396145.2238 BOND = 1378.1351 ANGLE = 3726.1413 DIHED = 5414.5277 1-4 NB = 1790.9671 1-4 EEL = 24392.9159 VDWAALS = 52595.3991 EELEC = -485443.3099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 371294.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318005.7592 EKtot = 78225.6941 EPtot = -396231.4533 BOND = 1384.1562 ANGLE = 3731.1098 DIHED = 5354.1794 1-4 NB = 1826.0969 1-4 EEL = 24445.6131 VDWAALS = 52510.3568 EELEC = -485482.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 371295.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318004.7766 EKtot = 78079.9685 EPtot = -396084.7451 BOND = 1440.5816 ANGLE = 3691.4102 DIHED = 5363.7120 1-4 NB = 1809.3837 1-4 EEL = 24400.5152 VDWAALS = 51973.8150 EELEC = -484764.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 371296.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318004.7947 EKtot = 77995.9490 EPtot = -396000.7437 BOND = 1379.8926 ANGLE = 3799.0887 DIHED = 5417.7143 1-4 NB = 1801.8525 1-4 EEL = 24351.2932 VDWAALS = 52348.5012 EELEC = -485099.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 371297.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318006.4251 EKtot = 78287.6346 EPtot = -396294.0597 BOND = 1376.6546 ANGLE = 3735.7436 DIHED = 5396.7049 1-4 NB = 1777.5566 1-4 EEL = 24346.0528 VDWAALS = 52613.8506 EELEC = -485540.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3069E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 371298.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318005.8680 EKtot = 78074.7488 EPtot = -396080.6168 BOND = 1371.8058 ANGLE = 3664.0137 DIHED = 5388.7745 1-4 NB = 1763.6331 1-4 EEL = 24331.0264 VDWAALS = 52319.9421 EELEC = -484919.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 371299.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318006.0614 EKtot = 78239.6979 EPtot = -396245.7593 BOND = 1356.6651 ANGLE = 3773.5277 DIHED = 5389.2237 1-4 NB = 1804.7155 1-4 EEL = 24319.5773 VDWAALS = 52287.7990 EELEC = -485177.2677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4286E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 371300.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318005.9012 EKtot = 78037.9321 EPtot = -396043.8333 BOND = 1377.2975 ANGLE = 3744.2473 DIHED = 5408.7385 1-4 NB = 1785.8765 1-4 EEL = 24361.2149 VDWAALS = 52172.6412 EELEC = -484893.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 371301.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318005.5342 EKtot = 78065.2530 EPtot = -396070.7872 BOND = 1371.5291 ANGLE = 3645.4341 DIHED = 5377.0652 1-4 NB = 1781.0014 1-4 EEL = 24387.4619 VDWAALS = 52683.6349 EELEC = -485316.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 371302.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318004.8983 EKtot = 78082.6696 EPtot = -396087.5679 BOND = 1414.2248 ANGLE = 3705.7353 DIHED = 5411.5832 1-4 NB = 1812.8505 1-4 EEL = 24375.0878 VDWAALS = 52277.0993 EELEC = -485084.1488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 371303.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318006.2306 EKtot = 78284.5026 EPtot = -396290.7332 BOND = 1371.7677 ANGLE = 3667.6724 DIHED = 5411.3528 1-4 NB = 1782.6571 1-4 EEL = 24344.0376 VDWAALS = 52286.7702 EELEC = -485154.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 371304.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318005.0819 EKtot = 78278.3270 EPtot = -396283.4090 BOND = 1403.7847 ANGLE = 3634.0246 DIHED = 5403.7244 1-4 NB = 1801.8004 1-4 EEL = 24360.8370 VDWAALS = 52274.7648 EELEC = -485162.3448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3369E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 371305.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318003.9334 EKtot = 78023.4840 EPtot = -396027.4174 BOND = 1390.2766 ANGLE = 3689.4389 DIHED = 5330.8675 1-4 NB = 1818.2331 1-4 EEL = 24434.1836 VDWAALS = 52029.5385 EELEC = -484719.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 371306.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318004.9251 EKtot = 78237.7017 EPtot = -396242.6267 BOND = 1398.4235 ANGLE = 3647.2996 DIHED = 5399.4552 1-4 NB = 1800.8771 1-4 EEL = 24383.7849 VDWAALS = 52014.4668 EELEC = -484886.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 371307.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318005.8131 EKtot = 78478.1143 EPtot = -396483.9274 BOND = 1407.9260 ANGLE = 3637.4835 DIHED = 5390.1565 1-4 NB = 1804.6932 1-4 EEL = 24407.3588 VDWAALS = 52465.1673 EELEC = -485596.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 371308.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318005.0080 EKtot = 78225.1856 EPtot = -396230.1936 BOND = 1428.1455 ANGLE = 3640.2621 DIHED = 5377.8787 1-4 NB = 1790.9753 1-4 EEL = 24411.8422 VDWAALS = 52805.4304 EELEC = -485684.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 371309.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318007.6456 EKtot = 78351.6968 EPtot = -396359.3424 BOND = 1403.9161 ANGLE = 3685.9255 DIHED = 5372.7451 1-4 NB = 1799.9458 1-4 EEL = 24360.4272 VDWAALS = 52421.6584 EELEC = -485403.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 371310.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318003.6736 EKtot = 78038.9171 EPtot = -396042.5907 BOND = 1413.9940 ANGLE = 3733.9043 DIHED = 5391.1711 1-4 NB = 1812.0801 1-4 EEL = 24318.3120 VDWAALS = 52191.4719 EELEC = -484903.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 371311.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318005.6337 EKtot = 78117.1219 EPtot = -396122.7556 BOND = 1414.3924 ANGLE = 3731.9632 DIHED = 5359.3182 1-4 NB = 1821.5223 1-4 EEL = 24415.1028 VDWAALS = 52267.4387 EELEC = -485132.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 371312.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318006.3512 EKtot = 78363.5283 EPtot = -396369.8795 BOND = 1365.0621 ANGLE = 3653.6741 DIHED = 5364.6889 1-4 NB = 1799.6020 1-4 EEL = 24352.4981 VDWAALS = 52692.0784 EELEC = -485597.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 371313.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318005.6049 EKtot = 77927.7594 EPtot = -395933.3643 BOND = 1393.1977 ANGLE = 3707.1150 DIHED = 5356.7956 1-4 NB = 1817.8056 1-4 EEL = 24405.5254 VDWAALS = 51907.1378 EELEC = -484520.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 371314.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318004.9425 EKtot = 78221.2566 EPtot = -396226.1991 BOND = 1380.7507 ANGLE = 3724.7232 DIHED = 5373.2061 1-4 NB = 1786.4457 1-4 EEL = 24393.1996 VDWAALS = 52462.0353 EELEC = -485346.5597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 371315.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318004.3139 EKtot = 78432.2142 EPtot = -396436.5281 BOND = 1396.2082 ANGLE = 3714.0173 DIHED = 5377.0606 1-4 NB = 1782.2569 1-4 EEL = 24322.1013 VDWAALS = 52334.9777 EELEC = -485363.1501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 371316.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318004.9240 EKtot = 77933.0709 EPtot = -395937.9949 BOND = 1423.8121 ANGLE = 3628.9661 DIHED = 5379.2161 1-4 NB = 1812.3237 1-4 EEL = 24453.9810 VDWAALS = 52455.8783 EELEC = -485092.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 371317.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318005.8021 EKtot = 78098.0043 EPtot = -396103.8064 BOND = 1372.0978 ANGLE = 3687.1509 DIHED = 5389.5615 1-4 NB = 1809.3279 1-4 EEL = 24380.8022 VDWAALS = 52586.7196 EELEC = -485329.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 371318.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318006.9386 EKtot = 78044.3804 EPtot = -396051.3191 BOND = 1303.8616 ANGLE = 3725.6463 DIHED = 5404.2801 1-4 NB = 1793.2919 1-4 EEL = 24411.5214 VDWAALS = 52659.7273 EELEC = -485349.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 371319.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318006.9279 EKtot = 78181.2579 EPtot = -396188.1858 BOND = 1395.3211 ANGLE = 3668.9370 DIHED = 5367.7157 1-4 NB = 1793.2688 1-4 EEL = 24387.7598 VDWAALS = 52071.6528 EELEC = -484872.8410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 371320.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318004.8280 EKtot = 77830.9775 EPtot = -395835.8055 BOND = 1424.5910 ANGLE = 3700.9555 DIHED = 5382.2280 1-4 NB = 1778.3328 1-4 EEL = 24356.3468 VDWAALS = 52441.8392 EELEC = -484920.0988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 371321.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318005.0174 EKtot = 78132.5389 EPtot = -396137.5564 BOND = 1347.7633 ANGLE = 3684.3327 DIHED = 5378.0149 1-4 NB = 1780.6521 1-4 EEL = 24284.6652 VDWAALS = 52360.9712 EELEC = -484973.9558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 371322.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318003.9797 EKtot = 78165.0226 EPtot = -396169.0023 BOND = 1362.7666 ANGLE = 3818.9119 DIHED = 5388.6947 1-4 NB = 1779.3526 1-4 EEL = 24287.0593 VDWAALS = 52151.1121 EELEC = -484956.8995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 371323.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318004.6496 EKtot = 78264.9434 EPtot = -396269.5930 BOND = 1336.6699 ANGLE = 3736.0282 DIHED = 5350.0077 1-4 NB = 1774.9225 1-4 EEL = 24308.0814 VDWAALS = 52411.7713 EELEC = -485187.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 371324.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318005.2344 EKtot = 78273.2298 EPtot = -396278.4643 BOND = 1344.3707 ANGLE = 3634.4989 DIHED = 5400.1973 1-4 NB = 1790.0751 1-4 EEL = 24304.6864 VDWAALS = 52521.4172 EELEC = -485273.7098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 371325.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318004.8152 EKtot = 78142.3638 EPtot = -396147.1790 BOND = 1461.6498 ANGLE = 3639.6281 DIHED = 5401.7938 1-4 NB = 1786.1332 1-4 EEL = 24328.9100 VDWAALS = 52756.1637 EELEC = -485521.4577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 371326.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318004.4141 EKtot = 78101.1799 EPtot = -396105.5940 BOND = 1405.8642 ANGLE = 3727.2904 DIHED = 5412.9185 1-4 NB = 1796.6890 1-4 EEL = 24277.5830 VDWAALS = 52460.0379 EELEC = -485185.9770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 371327.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318005.1465 EKtot = 78338.0300 EPtot = -396343.1766 BOND = 1377.0904 ANGLE = 3646.5734 DIHED = 5436.6368 1-4 NB = 1787.7767 1-4 EEL = 24349.0362 VDWAALS = 52557.2294 EELEC = -485497.5195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 371328.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318005.4191 EKtot = 78232.4834 EPtot = -396237.9025 BOND = 1394.6737 ANGLE = 3676.5367 DIHED = 5352.0382 1-4 NB = 1799.5836 1-4 EEL = 24320.6013 VDWAALS = 52995.7585 EELEC = -485777.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 371329.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318006.0746 EKtot = 78233.5053 EPtot = -396239.5799 BOND = 1420.0212 ANGLE = 3660.2938 DIHED = 5380.7968 1-4 NB = 1824.5440 1-4 EEL = 24383.2235 VDWAALS = 52955.5724 EELEC = -485864.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 371330.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318005.1920 EKtot = 77846.4422 EPtot = -395851.6343 BOND = 1382.1120 ANGLE = 3747.7148 DIHED = 5414.5370 1-4 NB = 1785.3097 1-4 EEL = 24315.5603 VDWAALS = 52725.9201 EELEC = -485222.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 371331.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318006.2540 EKtot = 78226.9871 EPtot = -396233.2412 BOND = 1376.9869 ANGLE = 3726.4570 DIHED = 5384.0256 1-4 NB = 1792.2469 1-4 EEL = 24299.3511 VDWAALS = 52323.5819 EELEC = -485135.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 371332.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318005.7430 EKtot = 77897.5507 EPtot = -395903.2937 BOND = 1377.9626 ANGLE = 3789.6241 DIHED = 5409.4133 1-4 NB = 1783.5832 1-4 EEL = 24275.6371 VDWAALS = 52836.6016 EELEC = -485376.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 371333.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318004.7642 EKtot = 78056.9077 EPtot = -396061.6719 BOND = 1431.1086 ANGLE = 3718.4898 DIHED = 5373.7281 1-4 NB = 1806.5673 1-4 EEL = 24345.3138 VDWAALS = 52613.7852 EELEC = -485350.6648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 371334.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318004.2279 EKtot = 78087.3921 EPtot = -396091.6199 BOND = 1439.8069 ANGLE = 3717.2636 DIHED = 5397.4270 1-4 NB = 1786.1283 1-4 EEL = 24343.5635 VDWAALS = 52990.9770 EELEC = -485766.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 371335.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318005.9036 EKtot = 78318.1111 EPtot = -396324.0147 BOND = 1365.4750 ANGLE = 3662.7254 DIHED = 5405.2111 1-4 NB = 1792.2600 1-4 EEL = 24339.9180 VDWAALS = 52192.0372 EELEC = -485081.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 371336.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318005.1158 EKtot = 78264.2158 EPtot = -396269.3316 BOND = 1404.8809 ANGLE = 3724.1074 DIHED = 5361.9948 1-4 NB = 1801.5217 1-4 EEL = 24298.4651 VDWAALS = 52796.4828 EELEC = -485656.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 371337.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318005.6748 EKtot = 78332.9017 EPtot = -396338.5765 BOND = 1376.8880 ANGLE = 3626.2735 DIHED = 5408.9843 1-4 NB = 1803.8523 1-4 EEL = 24399.2599 VDWAALS = 52869.2048 EELEC = -485823.0393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 371338.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318003.7096 EKtot = 77783.3287 EPtot = -395787.0383 BOND = 1363.2995 ANGLE = 3738.5230 DIHED = 5402.7160 1-4 NB = 1800.0916 1-4 EEL = 24344.1738 VDWAALS = 52031.7184 EELEC = -484467.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 371339.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318004.8030 EKtot = 77679.8117 EPtot = -395684.6147 BOND = 1375.6692 ANGLE = 3756.3506 DIHED = 5403.8825 1-4 NB = 1809.3626 1-4 EEL = 24398.6650 VDWAALS = 52605.3723 EELEC = -485033.9169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 371340.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318007.0020 EKtot = 78260.8705 EPtot = -396267.8725 BOND = 1349.5020 ANGLE = 3733.8194 DIHED = 5397.9655 1-4 NB = 1789.2454 1-4 EEL = 24286.6441 VDWAALS = 52356.5590 EELEC = -485181.6078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 371341.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318005.4146 EKtot = 78191.1946 EPtot = -396196.6092 BOND = 1387.2107 ANGLE = 3634.1539 DIHED = 5364.9784 1-4 NB = 1809.1562 1-4 EEL = 24337.7837 VDWAALS = 52439.3621 EELEC = -485169.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 371342.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318005.0660 EKtot = 78121.2910 EPtot = -396126.3571 BOND = 1362.6737 ANGLE = 3677.5222 DIHED = 5390.3743 1-4 NB = 1782.4203 1-4 EEL = 24305.9487 VDWAALS = 52312.2324 EELEC = -484957.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 371343.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318003.1182 EKtot = 77765.9342 EPtot = -395769.0524 BOND = 1379.7143 ANGLE = 3744.2738 DIHED = 5374.0436 1-4 NB = 1808.6552 1-4 EEL = 24351.7084 VDWAALS = 52163.5731 EELEC = -484591.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 371344.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318004.4573 EKtot = 78345.5501 EPtot = -396350.0074 BOND = 1402.3353 ANGLE = 3647.1541 DIHED = 5405.8168 1-4 NB = 1767.7781 1-4 EEL = 24341.5893 VDWAALS = 52599.6515 EELEC = -485514.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 371345.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318005.4914 EKtot = 78156.0712 EPtot = -396161.5626 BOND = 1364.9068 ANGLE = 3724.2844 DIHED = 5402.0728 1-4 NB = 1774.1069 1-4 EEL = 24433.1123 VDWAALS = 52163.7224 EELEC = -485023.7682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 371346.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318005.4330 EKtot = 78009.9937 EPtot = -396015.4266 BOND = 1309.6134 ANGLE = 3679.5890 DIHED = 5418.7998 1-4 NB = 1808.0159 1-4 EEL = 24352.5765 VDWAALS = 51785.7174 EELEC = -484369.7386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 371347.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318003.8986 EKtot = 77963.8387 EPtot = -395967.7373 BOND = 1380.2409 ANGLE = 3685.1348 DIHED = 5396.2227 1-4 NB = 1748.2763 1-4 EEL = 24289.3556 VDWAALS = 52575.9018 EELEC = -485042.8694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 371348.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318004.7955 EKtot = 77897.9356 EPtot = -395902.7311 BOND = 1375.0237 ANGLE = 3666.9417 DIHED = 5373.8105 1-4 NB = 1800.4947 1-4 EEL = 24409.2488 VDWAALS = 52191.6117 EELEC = -484719.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 371349.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318004.5558 EKtot = 78179.6775 EPtot = -396184.2333 BOND = 1444.3517 ANGLE = 3656.6234 DIHED = 5387.0878 1-4 NB = 1800.1963 1-4 EEL = 24420.9423 VDWAALS = 51982.6809 EELEC = -484876.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 371350.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318004.2207 EKtot = 77822.4311 EPtot = -395826.6517 BOND = 1336.1739 ANGLE = 3646.9963 DIHED = 5392.1670 1-4 NB = 1795.9882 1-4 EEL = 24400.9833 VDWAALS = 52216.7520 EELEC = -484615.7124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 371351.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318003.8847 EKtot = 78297.3195 EPtot = -396301.2042 BOND = 1387.2381 ANGLE = 3692.1854 DIHED = 5366.8741 1-4 NB = 1775.1817 1-4 EEL = 24351.0037 VDWAALS = 52502.3608 EELEC = -485376.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 371352.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318005.4892 EKtot = 78067.8583 EPtot = -396073.3475 BOND = 1349.8276 ANGLE = 3675.1513 DIHED = 5420.7599 1-4 NB = 1782.2741 1-4 EEL = 24318.5397 VDWAALS = 52545.3874 EELEC = -485165.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 371353.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318003.9348 EKtot = 78273.1921 EPtot = -396277.1269 BOND = 1361.1427 ANGLE = 3682.3877 DIHED = 5435.0373 1-4 NB = 1788.4185 1-4 EEL = 24286.4027 VDWAALS = 52500.1477 EELEC = -485330.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 371354.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318004.8870 EKtot = 77997.4439 EPtot = -396002.3310 BOND = 1388.5145 ANGLE = 3638.0840 DIHED = 5388.3662 1-4 NB = 1779.9052 1-4 EEL = 24426.4494 VDWAALS = 52066.6499 EELEC = -484690.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 371355.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318005.2375 EKtot = 78018.3692 EPtot = -396023.6068 BOND = 1344.0995 ANGLE = 3716.3318 DIHED = 5411.6426 1-4 NB = 1818.6121 1-4 EEL = 24366.1932 VDWAALS = 52512.3706 EELEC = -485192.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 371356.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318003.5686 EKtot = 78091.7260 EPtot = -396095.2946 BOND = 1397.6888 ANGLE = 3761.5043 DIHED = 5404.9031 1-4 NB = 1773.3177 1-4 EEL = 24353.7368 VDWAALS = 52403.7487 EELEC = -485190.1939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 371357.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318006.3178 EKtot = 78439.5581 EPtot = -396445.8758 BOND = 1348.4672 ANGLE = 3678.2342 DIHED = 5389.6854 1-4 NB = 1773.8054 1-4 EEL = 24360.6869 VDWAALS = 52561.2001 EELEC = -485557.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 371358.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318005.1562 EKtot = 78173.5112 EPtot = -396178.6674 BOND = 1400.1988 ANGLE = 3733.1839 DIHED = 5401.4962 1-4 NB = 1774.2757 1-4 EEL = 24292.1508 VDWAALS = 52807.2592 EELEC = -485587.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 371359.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318006.5448 EKtot = 78132.4824 EPtot = -396139.0272 BOND = 1395.0547 ANGLE = 3694.8534 DIHED = 5370.1030 1-4 NB = 1811.3564 1-4 EEL = 24372.6851 VDWAALS = 52394.8867 EELEC = -485177.9665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5179E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 371360.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318003.0971 EKtot = 77828.8180 EPtot = -395831.9151 BOND = 1366.6028 ANGLE = 3699.1418 DIHED = 5416.4423 1-4 NB = 1798.5838 1-4 EEL = 24323.3406 VDWAALS = 52338.9171 EELEC = -484774.9435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 371361.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318005.0654 EKtot = 78069.1074 EPtot = -396074.1728 BOND = 1390.3368 ANGLE = 3674.6608 DIHED = 5383.3584 1-4 NB = 1800.1008 1-4 EEL = 24401.7878 VDWAALS = 51917.7776 EELEC = -484642.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 371362.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318006.8865 EKtot = 78234.8528 EPtot = -396241.7393 BOND = 1314.7409 ANGLE = 3699.3936 DIHED = 5367.4930 1-4 NB = 1818.1424 1-4 EEL = 24392.2074 VDWAALS = 52580.5437 EELEC = -485414.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 371363.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318006.2883 EKtot = 78133.0205 EPtot = -396139.3088 BOND = 1390.8721 ANGLE = 3721.7695 DIHED = 5410.9627 1-4 NB = 1803.8052 1-4 EEL = 24282.5685 VDWAALS = 52825.5202 EELEC = -485574.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 371364.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318004.6181 EKtot = 78017.3144 EPtot = -396021.9326 BOND = 1372.2680 ANGLE = 3775.9192 DIHED = 5430.0385 1-4 NB = 1759.4078 1-4 EEL = 24316.9436 VDWAALS = 52572.4196 EELEC = -485248.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 371365.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318005.6752 EKtot = 78050.4362 EPtot = -396056.1115 BOND = 1381.2975 ANGLE = 3706.6880 DIHED = 5353.2170 1-4 NB = 1807.7680 1-4 EEL = 24325.9860 VDWAALS = 52536.0487 EELEC = -485167.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9934E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 371366.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318005.8240 EKtot = 78281.9238 EPtot = -396287.7478 BOND = 1415.2835 ANGLE = 3697.7259 DIHED = 5432.3449 1-4 NB = 1794.3044 1-4 EEL = 24338.7516 VDWAALS = 52677.3221 EELEC = -485643.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 371367.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318006.4375 EKtot = 77980.0396 EPtot = -395986.4771 BOND = 1448.0876 ANGLE = 3725.9738 DIHED = 5418.5145 1-4 NB = 1762.3825 1-4 EEL = 24350.6739 VDWAALS = 52481.1577 EELEC = -485173.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 371368.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318006.7105 EKtot = 78165.0764 EPtot = -396171.7869 BOND = 1391.6378 ANGLE = 3693.0159 DIHED = 5397.8240 1-4 NB = 1788.6507 1-4 EEL = 24394.3727 VDWAALS = 52428.4300 EELEC = -485265.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 371369.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318006.0040 EKtot = 78013.1267 EPtot = -396019.1307 BOND = 1427.1386 ANGLE = 3677.2327 DIHED = 5426.2807 1-4 NB = 1773.2577 1-4 EEL = 24288.0880 VDWAALS = 52081.4250 EELEC = -484692.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 371370.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318005.9858 EKtot = 78124.4161 EPtot = -396130.4019 BOND = 1467.3931 ANGLE = 3637.2210 DIHED = 5398.9706 1-4 NB = 1794.9578 1-4 EEL = 24339.5122 VDWAALS = 52012.3391 EELEC = -484780.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 371371.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318006.6495 EKtot = 77968.5154 EPtot = -395975.1649 BOND = 1351.4748 ANGLE = 3670.7806 DIHED = 5423.0927 1-4 NB = 1803.3629 1-4 EEL = 24416.3297 VDWAALS = 52061.9602 EELEC = -484702.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8888E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 371372.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318004.7782 EKtot = 78352.5659 EPtot = -396357.3441 BOND = 1427.8466 ANGLE = 3786.6813 DIHED = 5374.5098 1-4 NB = 1791.7416 1-4 EEL = 24290.9845 VDWAALS = 52152.6193 EELEC = -485181.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 371373.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318007.0153 EKtot = 78386.0624 EPtot = -396393.0777 BOND = 1426.7489 ANGLE = 3733.6273 DIHED = 5431.2964 1-4 NB = 1768.9826 1-4 EEL = 24300.3758 VDWAALS = 52534.0836 EELEC = -485588.1923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 371374.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318006.3085 EKtot = 77875.4844 EPtot = -395881.7929 BOND = 1420.5101 ANGLE = 3747.9258 DIHED = 5403.1741 1-4 NB = 1792.8553 1-4 EEL = 24395.6213 VDWAALS = 52430.1337 EELEC = -485072.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 371375.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318006.1491 EKtot = 77988.8230 EPtot = -395994.9721 BOND = 1398.1302 ANGLE = 3769.2185 DIHED = 5421.1871 1-4 NB = 1805.2130 1-4 EEL = 24404.0983 VDWAALS = 52209.7007 EELEC = -485002.5199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 371376.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318007.2063 EKtot = 78297.4798 EPtot = -396304.6862 BOND = 1381.7709 ANGLE = 3678.1187 DIHED = 5394.4411 1-4 NB = 1781.3120 1-4 EEL = 24373.4031 VDWAALS = 52669.6548 EELEC = -485583.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 371377.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318004.6286 EKtot = 78402.0029 EPtot = -396406.6315 BOND = 1392.7247 ANGLE = 3721.1024 DIHED = 5412.3789 1-4 NB = 1784.6695 1-4 EEL = 24329.3376 VDWAALS = 53097.8244 EELEC = -486144.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 371378.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318005.2508 EKtot = 77932.2488 EPtot = -395937.4996 BOND = 1360.3776 ANGLE = 3737.8134 DIHED = 5396.0853 1-4 NB = 1795.3539 1-4 EEL = 24368.9943 VDWAALS = 52270.1483 EELEC = -484866.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 371379.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318005.7123 EKtot = 78148.0085 EPtot = -396153.7208 BOND = 1365.8558 ANGLE = 3705.5734 DIHED = 5340.5339 1-4 NB = 1793.8771 1-4 EEL = 24335.2394 VDWAALS = 52896.9047 EELEC = -485591.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 371380.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318005.7114 EKtot = 78163.7873 EPtot = -396169.4987 BOND = 1361.5981 ANGLE = 3652.6079 DIHED = 5415.8014 1-4 NB = 1790.8323 1-4 EEL = 24303.6841 VDWAALS = 52639.4063 EELEC = -485333.4290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 371381.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318006.0455 EKtot = 78200.3718 EPtot = -396206.4172 BOND = 1382.1677 ANGLE = 3687.1381 DIHED = 5414.1885 1-4 NB = 1814.1984 1-4 EEL = 24301.6592 VDWAALS = 52661.3211 EELEC = -485467.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 371382.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318005.3720 EKtot = 78178.7332 EPtot = -396184.1052 BOND = 1372.7001 ANGLE = 3642.9706 DIHED = 5386.4120 1-4 NB = 1768.9666 1-4 EEL = 24263.3938 VDWAALS = 52087.3423 EELEC = -484705.8905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 371383.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318005.9051 EKtot = 78393.9651 EPtot = -396399.8702 BOND = 1401.3788 ANGLE = 3689.3272 DIHED = 5377.1249 1-4 NB = 1760.0976 1-4 EEL = 24308.9423 VDWAALS = 52831.8471 EELEC = -485768.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 371384.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318003.8627 EKtot = 78245.3496 EPtot = -396249.2123 BOND = 1435.3554 ANGLE = 3706.5049 DIHED = 5392.3183 1-4 NB = 1780.8935 1-4 EEL = 24345.2240 VDWAALS = 52207.1933 EELEC = -485116.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 371385.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318006.0404 EKtot = 78252.1053 EPtot = -396258.1457 BOND = 1386.5092 ANGLE = 3668.8144 DIHED = 5341.4753 1-4 NB = 1788.9180 1-4 EEL = 24338.9328 VDWAALS = 52354.4549 EELEC = -485137.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 371386.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318006.8142 EKtot = 77943.6716 EPtot = -395950.4858 BOND = 1394.1610 ANGLE = 3685.0277 DIHED = 5399.3727 1-4 NB = 1782.4829 1-4 EEL = 24346.3355 VDWAALS = 52539.4223 EELEC = -485097.2880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 371387.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318004.2319 EKtot = 78154.1784 EPtot = -396158.4103 BOND = 1435.6818 ANGLE = 3684.0900 DIHED = 5428.1698 1-4 NB = 1770.1527 1-4 EEL = 24328.3368 VDWAALS = 52341.8216 EELEC = -485146.6631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 371388.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318007.1586 EKtot = 78296.0436 EPtot = -396303.2022 BOND = 1460.1338 ANGLE = 3653.8952 DIHED = 5361.2399 1-4 NB = 1771.7556 1-4 EEL = 24301.6492 VDWAALS = 52290.5413 EELEC = -485142.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 371389.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318007.5895 EKtot = 78238.9796 EPtot = -396246.5691 BOND = 1362.0880 ANGLE = 3677.0265 DIHED = 5438.6192 1-4 NB = 1762.2948 1-4 EEL = 24313.4706 VDWAALS = 52323.6024 EELEC = -485123.6705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 371390.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318006.1859 EKtot = 78391.1836 EPtot = -396397.3695 BOND = 1441.4882 ANGLE = 3716.8710 DIHED = 5401.5091 1-4 NB = 1787.6308 1-4 EEL = 24389.3258 VDWAALS = 51755.1419 EELEC = -484889.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 371391.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318004.3923 EKtot = 78048.4155 EPtot = -396052.8077 BOND = 1414.9392 ANGLE = 3709.4794 DIHED = 5458.2268 1-4 NB = 1774.3927 1-4 EEL = 24317.8658 VDWAALS = 52384.6107 EELEC = -485112.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 371392.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318006.3528 EKtot = 78336.2034 EPtot = -396342.5562 BOND = 1352.1373 ANGLE = 3650.9949 DIHED = 5371.9838 1-4 NB = 1801.7793 1-4 EEL = 24374.9970 VDWAALS = 52497.0410 EELEC = -485391.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 371393.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318005.2477 EKtot = 78153.0226 EPtot = -396158.2703 BOND = 1388.5050 ANGLE = 3677.4550 DIHED = 5375.1374 1-4 NB = 1793.5733 1-4 EEL = 24310.3961 VDWAALS = 52514.1505 EELEC = -485217.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 371394.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318004.9842 EKtot = 78120.6768 EPtot = -396125.6610 BOND = 1408.3296 ANGLE = 3682.4520 DIHED = 5401.2175 1-4 NB = 1786.6064 1-4 EEL = 24327.9933 VDWAALS = 52551.3969 EELEC = -485283.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 371395.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318006.7083 EKtot = 78062.6427 EPtot = -396069.3510 BOND = 1364.3223 ANGLE = 3738.8857 DIHED = 5388.3351 1-4 NB = 1798.2339 1-4 EEL = 24348.6555 VDWAALS = 52095.9891 EELEC = -484803.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 371396.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318006.3755 EKtot = 78157.8280 EPtot = -396164.2035 BOND = 1394.7928 ANGLE = 3693.4976 DIHED = 5450.5973 1-4 NB = 1806.2192 1-4 EEL = 24290.9168 VDWAALS = 52507.0716 EELEC = -485307.2988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 371397.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318002.9679 EKtot = 77794.6026 EPtot = -395797.5705 BOND = 1429.1167 ANGLE = 3768.1418 DIHED = 5350.4838 1-4 NB = 1789.6573 1-4 EEL = 24367.7210 VDWAALS = 51710.6500 EELEC = -484213.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 371398.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318005.8025 EKtot = 77962.4743 EPtot = -395968.2768 BOND = 1382.5250 ANGLE = 3808.4243 DIHED = 5339.0858 1-4 NB = 1763.6357 1-4 EEL = 24259.3694 VDWAALS = 52388.9684 EELEC = -484910.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 371399.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318005.7440 EKtot = 78350.2140 EPtot = -396355.9580 BOND = 1396.6726 ANGLE = 3732.4920 DIHED = 5374.7416 1-4 NB = 1812.3813 1-4 EEL = 24324.9201 VDWAALS = 52710.6662 EELEC = -485707.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 371400.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318006.1603 EKtot = 78458.0662 EPtot = -396464.2265 BOND = 1382.4285 ANGLE = 3716.4159 DIHED = 5409.8977 1-4 NB = 1765.0943 1-4 EEL = 24309.6339 VDWAALS = 52623.2474 EELEC = -485670.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 371401.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318005.1278 EKtot = 78003.2614 EPtot = -396008.3892 BOND = 1383.6084 ANGLE = 3649.8651 DIHED = 5439.3276 1-4 NB = 1785.3418 1-4 EEL = 24286.9711 VDWAALS = 52683.6913 EELEC = -485237.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 371402.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318006.4373 EKtot = 78039.7557 EPtot = -396046.1930 BOND = 1357.6258 ANGLE = 3751.8683 DIHED = 5381.6072 1-4 NB = 1777.8880 1-4 EEL = 24355.9481 VDWAALS = 52301.6666 EELEC = -484972.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 371403.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318006.3122 EKtot = 78095.1755 EPtot = -396101.4877 BOND = 1374.9493 ANGLE = 3796.4245 DIHED = 5408.6818 1-4 NB = 1821.8834 1-4 EEL = 24357.7449 VDWAALS = 52513.0183 EELEC = -485374.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 371404.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318005.0651 EKtot = 78088.3558 EPtot = -396093.4209 BOND = 1422.0526 ANGLE = 3720.3633 DIHED = 5395.9771 1-4 NB = 1784.6416 1-4 EEL = 24298.2955 VDWAALS = 52815.5247 EELEC = -485530.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 371405.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318006.5870 EKtot = 78520.3731 EPtot = -396526.9601 BOND = 1339.3052 ANGLE = 3792.9893 DIHED = 5395.1372 1-4 NB = 1782.3963 1-4 EEL = 24276.3163 VDWAALS = 53024.7817 EELEC = -486137.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 371406.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318005.4044 EKtot = 78095.2434 EPtot = -396100.6478 BOND = 1443.3134 ANGLE = 3688.0946 DIHED = 5404.7951 1-4 NB = 1800.6816 1-4 EEL = 24285.5068 VDWAALS = 52178.6700 EELEC = -484901.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 371407.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318005.5203 EKtot = 78197.5938 EPtot = -396203.1141 BOND = 1382.5640 ANGLE = 3673.5542 DIHED = 5408.8999 1-4 NB = 1767.8366 1-4 EEL = 24340.5732 VDWAALS = 52195.2749 EELEC = -484971.8170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 371408.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318005.5338 EKtot = 78076.0500 EPtot = -396081.5838 BOND = 1450.6341 ANGLE = 3666.2039 DIHED = 5422.7767 1-4 NB = 1832.3216 1-4 EEL = 24329.7511 VDWAALS = 51992.9015 EELEC = -484776.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 371409.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318005.0086 EKtot = 78299.0493 EPtot = -396304.0579 BOND = 1375.7791 ANGLE = 3713.0964 DIHED = 5387.5465 1-4 NB = 1795.9035 1-4 EEL = 24374.9526 VDWAALS = 52536.4856 EELEC = -485487.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 371410.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318004.7815 EKtot = 77889.3104 EPtot = -395894.0918 BOND = 1429.6680 ANGLE = 3658.3963 DIHED = 5363.4800 1-4 NB = 1794.2162 1-4 EEL = 24315.3832 VDWAALS = 51651.9339 EELEC = -484107.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 371411.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318004.4542 EKtot = 78156.7431 EPtot = -396161.1973 BOND = 1384.2043 ANGLE = 3687.0727 DIHED = 5348.3820 1-4 NB = 1798.8286 1-4 EEL = 24270.0296 VDWAALS = 52259.9249 EELEC = -484909.6395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 371412.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318004.5179 EKtot = 78081.2790 EPtot = -396085.7969 BOND = 1413.2597 ANGLE = 3706.9056 DIHED = 5415.7014 1-4 NB = 1781.5592 1-4 EEL = 24302.2665 VDWAALS = 52506.3649 EELEC = -485211.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 371413.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -318004.5426 EKtot = 77709.6749 EPtot = -395714.2175 BOND = 1329.0439 ANGLE = 3723.7511 DIHED = 5381.8191 1-4 NB = 1787.8603 1-4 EEL = 24292.1588 VDWAALS = 52305.0351 EELEC = -484533.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 371414.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318005.6889 EKtot = 78010.1676 EPtot = -396015.8564 BOND = 1359.1126 ANGLE = 3669.9263 DIHED = 5379.2356 1-4 NB = 1746.8242 1-4 EEL = 24325.1286 VDWAALS = 52244.7011 EELEC = -484740.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 371415.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318005.7464 EKtot = 78228.6504 EPtot = -396234.3969 BOND = 1363.2210 ANGLE = 3716.3214 DIHED = 5412.9134 1-4 NB = 1820.4481 1-4 EEL = 24327.1179 VDWAALS = 52081.1729 EELEC = -484955.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 371416.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318006.0342 EKtot = 78116.6008 EPtot = -396122.6350 BOND = 1350.1405 ANGLE = 3711.7030 DIHED = 5400.5190 1-4 NB = 1810.6638 1-4 EEL = 24340.0670 VDWAALS = 52139.8080 EELEC = -484875.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 371417.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318004.4802 EKtot = 78302.0027 EPtot = -396306.4829 BOND = 1363.9511 ANGLE = 3693.0405 DIHED = 5423.5820 1-4 NB = 1792.7035 1-4 EEL = 24338.0567 VDWAALS = 52119.4031 EELEC = -485037.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 371418.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318006.3729 EKtot = 78370.5196 EPtot = -396376.8925 BOND = 1380.8374 ANGLE = 3675.1544 DIHED = 5425.9553 1-4 NB = 1775.0128 1-4 EEL = 24324.3339 VDWAALS = 52497.0233 EELEC = -485455.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 371419.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318005.3192 EKtot = 78321.9283 EPtot = -396327.2474 BOND = 1428.5431 ANGLE = 3663.9088 DIHED = 5405.5249 1-4 NB = 1788.6226 1-4 EEL = 24362.7407 VDWAALS = 53054.1758 EELEC = -486030.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 371420.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318005.7449 EKtot = 78273.7478 EPtot = -396279.4928 BOND = 1390.8917 ANGLE = 3706.1162 DIHED = 5408.8496 1-4 NB = 1806.4111 1-4 EEL = 24352.2402 VDWAALS = 52165.3854 EELEC = -485109.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 371421.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318005.6811 EKtot = 78092.9266 EPtot = -396098.6077 BOND = 1389.3774 ANGLE = 3725.9718 DIHED = 5399.6369 1-4 NB = 1806.3475 1-4 EEL = 24344.8278 VDWAALS = 52292.0182 EELEC = -485056.7874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 371422.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318005.9099 EKtot = 78297.1939 EPtot = -396303.1038 BOND = 1425.5089 ANGLE = 3662.4892 DIHED = 5369.8919 1-4 NB = 1825.6298 1-4 EEL = 24418.7544 VDWAALS = 52449.1636 EELEC = -485454.5416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 371423.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318004.9466 EKtot = 78147.2767 EPtot = -396152.2233 BOND = 1421.8435 ANGLE = 3738.5280 DIHED = 5370.5508 1-4 NB = 1787.2694 1-4 EEL = 24328.0059 VDWAALS = 52621.5236 EELEC = -485419.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 371424.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318005.3459 EKtot = 78182.5854 EPtot = -396187.9313 BOND = 1370.8618 ANGLE = 3729.7571 DIHED = 5361.6729 1-4 NB = 1784.1112 1-4 EEL = 24365.3146 VDWAALS = 52486.3236 EELEC = -485285.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 371425.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318005.0458 EKtot = 78191.1218 EPtot = -396196.1675 BOND = 1414.3122 ANGLE = 3692.6113 DIHED = 5385.0873 1-4 NB = 1775.6927 1-4 EEL = 24274.5182 VDWAALS = 52271.4220 EELEC = -485009.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 371426.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318006.0405 EKtot = 78375.8945 EPtot = -396381.9351 BOND = 1364.3891 ANGLE = 3706.7377 DIHED = 5418.3103 1-4 NB = 1762.7552 1-4 EEL = 24354.8071 VDWAALS = 52312.8797 EELEC = -485301.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 371427.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318005.2064 EKtot = 77925.1934 EPtot = -395930.3998 BOND = 1404.0776 ANGLE = 3710.3892 DIHED = 5418.1300 1-4 NB = 1754.0547 1-4 EEL = 24270.8987 VDWAALS = 52240.4632 EELEC = -484728.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 371428.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318004.6336 EKtot = 78181.6326 EPtot = -396186.2662 BOND = 1401.9988 ANGLE = 3756.5046 DIHED = 5392.9624 1-4 NB = 1798.3710 1-4 EEL = 24318.8336 VDWAALS = 51858.9896 EELEC = -484713.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 371429.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318005.5082 EKtot = 78413.9856 EPtot = -396419.4938 BOND = 1339.7867 ANGLE = 3776.8098 DIHED = 5397.9077 1-4 NB = 1813.2685 1-4 EEL = 24355.4218 VDWAALS = 52416.4931 EELEC = -485519.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 371430.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318005.9805 EKtot = 78256.5717 EPtot = -396262.5522 BOND = 1387.2271 ANGLE = 3627.9351 DIHED = 5427.8755 1-4 NB = 1790.3995 1-4 EEL = 24308.2613 VDWAALS = 52510.6428 EELEC = -485314.8934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 371431.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318008.3609 EKtot = 78274.4632 EPtot = -396282.8241 BOND = 1399.4973 ANGLE = 3630.2498 DIHED = 5420.4714 1-4 NB = 1802.7724 1-4 EEL = 24291.1430 VDWAALS = 52163.0164 EELEC = -484989.9744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 371432.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318006.7435 EKtot = 78346.9466 EPtot = -396353.6901 BOND = 1387.6865 ANGLE = 3666.8599 DIHED = 5408.6433 1-4 NB = 1800.8975 1-4 EEL = 24336.3492 VDWAALS = 52438.0832 EELEC = -485392.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 371433.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318006.9205 EKtot = 78069.5910 EPtot = -396076.5114 BOND = 1360.8715 ANGLE = 3719.0579 DIHED = 5426.6242 1-4 NB = 1786.5195 1-4 EEL = 24292.7278 VDWAALS = 52602.4499 EELEC = -485264.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 371434.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318005.3262 EKtot = 78291.7258 EPtot = -396297.0520 BOND = 1369.7047 ANGLE = 3762.9968 DIHED = 5462.0820 1-4 NB = 1771.4810 1-4 EEL = 24298.6061 VDWAALS = 52155.1118 EELEC = -485117.0345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 371435.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318005.0174 EKtot = 78300.5205 EPtot = -396305.5379 BOND = 1435.9382 ANGLE = 3750.1112 DIHED = 5403.7410 1-4 NB = 1769.7593 1-4 EEL = 24308.3882 VDWAALS = 52490.5349 EELEC = -485464.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 371436.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318006.1123 EKtot = 78364.2638 EPtot = -396370.3761 BOND = 1392.0784 ANGLE = 3707.2464 DIHED = 5431.8988 1-4 NB = 1797.2313 1-4 EEL = 24308.2647 VDWAALS = 52417.9812 EELEC = -485425.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 371437.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318005.6242 EKtot = 78183.6037 EPtot = -396189.2278 BOND = 1432.7344 ANGLE = 3693.3122 DIHED = 5370.3600 1-4 NB = 1773.3051 1-4 EEL = 24257.3618 VDWAALS = 52472.9803 EELEC = -485189.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 371438.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318005.0500 EKtot = 77819.5518 EPtot = -395824.6017 BOND = 1439.7933 ANGLE = 3678.1120 DIHED = 5397.3377 1-4 NB = 1810.5621 1-4 EEL = 24306.1478 VDWAALS = 52730.7484 EELEC = -485187.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 371439.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318006.1109 EKtot = 78049.0830 EPtot = -396055.1939 BOND = 1395.4563 ANGLE = 3678.9191 DIHED = 5377.5400 1-4 NB = 1790.5135 1-4 EEL = 24328.5122 VDWAALS = 52542.1764 EELEC = -485168.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 371440.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318005.2974 EKtot = 78206.4230 EPtot = -396211.7204 BOND = 1379.7318 ANGLE = 3692.0160 DIHED = 5379.2690 1-4 NB = 1775.5101 1-4 EEL = 24296.2110 VDWAALS = 52274.7042 EELEC = -485009.1623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 371441.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.5956 EKtot = 78204.0850 EPtot = -396207.6806 BOND = 1392.9749 ANGLE = 3705.7529 DIHED = 5383.3167 1-4 NB = 1842.1661 1-4 EEL = 24324.5283 VDWAALS = 52602.7756 EELEC = -485459.1950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 371442.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318004.4094 EKtot = 77965.7130 EPtot = -395970.1224 BOND = 1372.9833 ANGLE = 3738.8063 DIHED = 5381.6408 1-4 NB = 1815.7168 1-4 EEL = 24338.2361 VDWAALS = 52484.5663 EELEC = -485102.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 371443.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318003.3001 EKtot = 77946.1758 EPtot = -395949.4758 BOND = 1380.4112 ANGLE = 3750.0638 DIHED = 5405.7817 1-4 NB = 1810.4404 1-4 EEL = 24346.9844 VDWAALS = 51997.6700 EELEC = -484640.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7254E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 371444.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318004.5311 EKtot = 78359.8199 EPtot = -396364.3510 BOND = 1435.9854 ANGLE = 3738.5235 DIHED = 5427.7755 1-4 NB = 1766.5469 1-4 EEL = 24275.8330 VDWAALS = 52087.1925 EELEC = -485096.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 371445.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318004.9456 EKtot = 78116.3235 EPtot = -396121.2691 BOND = 1373.3628 ANGLE = 3715.0393 DIHED = 5394.4412 1-4 NB = 1749.7296 1-4 EEL = 24310.3778 VDWAALS = 51893.1021 EELEC = -484557.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 371446.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318004.2439 EKtot = 78244.0654 EPtot = -396248.3092 BOND = 1429.8639 ANGLE = 3721.5521 DIHED = 5396.0115 1-4 NB = 1801.8096 1-4 EEL = 24383.4863 VDWAALS = 52391.1498 EELEC = -485372.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 371447.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318004.9909 EKtot = 78072.8325 EPtot = -396077.8234 BOND = 1387.1148 ANGLE = 3696.3828 DIHED = 5435.6578 1-4 NB = 1805.1762 1-4 EEL = 24361.6531 VDWAALS = 52491.7667 EELEC = -485255.5748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 371448.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318004.0198 EKtot = 78063.0062 EPtot = -396067.0260 BOND = 1438.4953 ANGLE = 3660.2938 DIHED = 5413.1061 1-4 NB = 1796.5898 1-4 EEL = 24342.2763 VDWAALS = 52451.4630 EELEC = -485169.2503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 371449.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318006.4601 EKtot = 78162.8348 EPtot = -396169.2949 BOND = 1373.1458 ANGLE = 3712.7504 DIHED = 5443.4107 1-4 NB = 1825.4800 1-4 EEL = 24428.2541 VDWAALS = 52687.7914 EELEC = -485640.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 371450.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318005.3525 EKtot = 77828.1327 EPtot = -395833.4852 BOND = 1369.6780 ANGLE = 3781.5136 DIHED = 5421.4474 1-4 NB = 1812.1776 1-4 EEL = 24383.8566 VDWAALS = 52780.4053 EELEC = -485382.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 371451.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318006.1817 EKtot = 78080.8450 EPtot = -396087.0267 BOND = 1434.1890 ANGLE = 3681.5468 DIHED = 5372.3692 1-4 NB = 1795.2854 1-4 EEL = 24377.0886 VDWAALS = 53044.8955 EELEC = -485792.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 371452.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318006.2736 EKtot = 78248.1319 EPtot = -396254.4054 BOND = 1438.5545 ANGLE = 3678.7360 DIHED = 5437.2659 1-4 NB = 1791.3851 1-4 EEL = 24321.5447 VDWAALS = 52601.1751 EELEC = -485523.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 371453.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318005.6891 EKtot = 77778.6617 EPtot = -395784.3507 BOND = 1389.2252 ANGLE = 3693.2256 DIHED = 5369.1155 1-4 NB = 1783.7452 1-4 EEL = 24311.6616 VDWAALS = 52309.9448 EELEC = -484641.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 371454.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318005.8388 EKtot = 78424.1595 EPtot = -396429.9983 BOND = 1427.7462 ANGLE = 3680.3833 DIHED = 5372.1215 1-4 NB = 1790.8997 1-4 EEL = 24304.6323 VDWAALS = 52536.8352 EELEC = -485542.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 371455.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -318006.6987 EKtot = 78673.8296 EPtot = -396680.5283 BOND = 1352.6249 ANGLE = 3701.5307 DIHED = 5419.2527 1-4 NB = 1785.3057 1-4 EEL = 24301.6564 VDWAALS = 52805.8542 EELEC = -486046.7530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 371456.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318005.6747 EKtot = 78254.4943 EPtot = -396260.1689 BOND = 1395.9842 ANGLE = 3677.8127 DIHED = 5349.6660 1-4 NB = 1823.4845 1-4 EEL = 24398.4129 VDWAALS = 52109.7780 EELEC = -485015.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 371457.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318004.2417 EKtot = 78184.9080 EPtot = -396189.1497 BOND = 1389.7820 ANGLE = 3666.5560 DIHED = 5373.9018 1-4 NB = 1800.0480 1-4 EEL = 24357.4366 VDWAALS = 52198.6681 EELEC = -484975.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 371458.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318005.0574 EKtot = 78053.9579 EPtot = -396059.0152 BOND = 1321.4352 ANGLE = 3730.4381 DIHED = 5394.1920 1-4 NB = 1813.4594 1-4 EEL = 24326.3594 VDWAALS = 52076.7629 EELEC = -484721.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 371459.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318003.7271 EKtot = 78176.8873 EPtot = -396180.6143 BOND = 1372.0919 ANGLE = 3771.1664 DIHED = 5389.1636 1-4 NB = 1785.2570 1-4 EEL = 24386.8482 VDWAALS = 52650.6499 EELEC = -485535.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 371460.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318003.5089 EKtot = 77885.3258 EPtot = -395888.8347 BOND = 1399.0287 ANGLE = 3749.2195 DIHED = 5403.9876 1-4 NB = 1807.2622 1-4 EEL = 24363.1581 VDWAALS = 52644.4324 EELEC = -485255.9233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 371461.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318004.4549 EKtot = 77999.7930 EPtot = -396004.2479 BOND = 1406.1596 ANGLE = 3682.6063 DIHED = 5414.1351 1-4 NB = 1805.5628 1-4 EEL = 24326.8763 VDWAALS = 53233.8926 EELEC = -485873.4806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 371462.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318003.5477 EKtot = 78172.4787 EPtot = -396176.0264 BOND = 1397.5975 ANGLE = 3744.8249 DIHED = 5393.0491 1-4 NB = 1768.3441 1-4 EEL = 24357.5744 VDWAALS = 52143.1367 EELEC = -484980.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 371463.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318004.4468 EKtot = 78204.2715 EPtot = -396208.7183 BOND = 1413.1481 ANGLE = 3744.2905 DIHED = 5360.0068 1-4 NB = 1780.9773 1-4 EEL = 24305.5499 VDWAALS = 52668.5677 EELEC = -485481.2587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 371464.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318004.7329 EKtot = 78059.1633 EPtot = -396063.8961 BOND = 1405.5404 ANGLE = 3759.4777 DIHED = 5379.9219 1-4 NB = 1793.7450 1-4 EEL = 24331.0962 VDWAALS = 52478.0889 EELEC = -485211.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 371465.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318005.9193 EKtot = 78285.2838 EPtot = -396291.2031 BOND = 1410.7040 ANGLE = 3717.4543 DIHED = 5400.2266 1-4 NB = 1798.9921 1-4 EEL = 24343.3798 VDWAALS = 52508.0176 EELEC = -485469.9775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 371466.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318005.0700 EKtot = 78200.7124 EPtot = -396205.7824 BOND = 1403.1118 ANGLE = 3644.6230 DIHED = 5401.9338 1-4 NB = 1805.5747 1-4 EEL = 24365.9843 VDWAALS = 52602.8700 EELEC = -485429.8800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9991E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 371467.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318005.3458 EKtot = 78313.5453 EPtot = -396318.8911 BOND = 1450.5767 ANGLE = 3677.8595 DIHED = 5323.6353 1-4 NB = 1758.5499 1-4 EEL = 24310.3384 VDWAALS = 52633.2752 EELEC = -485473.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 371468.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318004.8489 EKtot = 78141.3294 EPtot = -396146.1783 BOND = 1427.1717 ANGLE = 3635.1154 DIHED = 5342.9916 1-4 NB = 1774.6335 1-4 EEL = 24310.9357 VDWAALS = 52468.8681 EELEC = -485105.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 371469.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318003.6131 EKtot = 78236.1379 EPtot = -396239.7511 BOND = 1397.2550 ANGLE = 3665.8420 DIHED = 5396.4226 1-4 NB = 1785.6972 1-4 EEL = 24308.5995 VDWAALS = 52567.5934 EELEC = -485361.1607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 371470.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318005.1795 EKtot = 78247.5804 EPtot = -396252.7599 BOND = 1405.2876 ANGLE = 3726.6393 DIHED = 5410.2072 1-4 NB = 1795.5109 1-4 EEL = 24354.5654 VDWAALS = 52943.1132 EELEC = -485888.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 371471.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318006.1121 EKtot = 78137.3019 EPtot = -396143.4140 BOND = 1351.2047 ANGLE = 3739.4378 DIHED = 5409.2578 1-4 NB = 1806.5086 1-4 EEL = 24336.4286 VDWAALS = 52492.9385 EELEC = -485279.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 371472.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318005.0939 EKtot = 78130.0398 EPtot = -396135.1337 BOND = 1383.3812 ANGLE = 3660.3510 DIHED = 5401.9587 1-4 NB = 1792.6095 1-4 EEL = 24367.4410 VDWAALS = 52548.6843 EELEC = -485289.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 371473.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318003.5407 EKtot = 78101.6981 EPtot = -396105.2388 BOND = 1374.0820 ANGLE = 3715.3865 DIHED = 5381.9780 1-4 NB = 1812.2461 1-4 EEL = 24355.8658 VDWAALS = 52760.0379 EELEC = -485504.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 371474.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318004.9942 EKtot = 77815.8995 EPtot = -395820.8937 BOND = 1482.6180 ANGLE = 3597.4471 DIHED = 5368.5194 1-4 NB = 1753.8692 1-4 EEL = 24335.7171 VDWAALS = 52590.2552 EELEC = -484949.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5434E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 371475.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318003.5365 EKtot = 77919.4001 EPtot = -395922.9366 BOND = 1380.0164 ANGLE = 3748.5440 DIHED = 5409.9646 1-4 NB = 1779.4771 1-4 EEL = 24265.8737 VDWAALS = 52494.8316 EELEC = -485001.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 371476.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318005.9393 EKtot = 78147.6410 EPtot = -396153.5803 BOND = 1371.8204 ANGLE = 3729.9077 DIHED = 5355.0103 1-4 NB = 1768.1409 1-4 EEL = 24329.7985 VDWAALS = 52077.2379 EELEC = -484785.4960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 371477.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318005.9519 EKtot = 78283.6385 EPtot = -396289.5904 BOND = 1400.4308 ANGLE = 3692.3408 DIHED = 5356.7012 1-4 NB = 1798.6768 1-4 EEL = 24294.6391 VDWAALS = 52344.8694 EELEC = -485177.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 371478.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318004.6469 EKtot = 78161.8140 EPtot = -396166.4609 BOND = 1387.1558 ANGLE = 3601.6209 DIHED = 5431.5204 1-4 NB = 1809.7552 1-4 EEL = 24360.2926 VDWAALS = 52191.1690 EELEC = -484947.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 371479.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318003.9437 EKtot = 78103.6342 EPtot = -396107.5778 BOND = 1394.6564 ANGLE = 3670.1464 DIHED = 5385.2520 1-4 NB = 1807.8822 1-4 EEL = 24370.2974 VDWAALS = 52759.5084 EELEC = -485495.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 371480.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318005.5192 EKtot = 78358.6485 EPtot = -396364.1677 BOND = 1336.6400 ANGLE = 3723.2929 DIHED = 5376.4419 1-4 NB = 1795.6790 1-4 EEL = 24327.6234 VDWAALS = 52225.6216 EELEC = -485149.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 371481.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318004.9158 EKtot = 78070.6101 EPtot = -396075.5259 BOND = 1397.9085 ANGLE = 3723.3600 DIHED = 5411.8694 1-4 NB = 1787.8344 1-4 EEL = 24259.0168 VDWAALS = 52510.6377 EELEC = -485166.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 371482.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318005.0534 EKtot = 78240.3437 EPtot = -396245.3971 BOND = 1391.6956 ANGLE = 3771.1088 DIHED = 5376.8556 1-4 NB = 1771.1393 1-4 EEL = 24286.8882 VDWAALS = 52094.3571 EELEC = -484937.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3837E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 371483.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318004.7770 EKtot = 78006.4730 EPtot = -396011.2500 BOND = 1398.6071 ANGLE = 3739.5366 DIHED = 5396.1076 1-4 NB = 1796.4247 1-4 EEL = 24324.8107 VDWAALS = 52248.7777 EELEC = -484915.5144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 371484.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318003.6352 EKtot = 78294.0524 EPtot = -396297.6876 BOND = 1348.3087 ANGLE = 3760.6020 DIHED = 5375.3060 1-4 NB = 1793.1030 1-4 EEL = 24262.4878 VDWAALS = 52347.4185 EELEC = -485184.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 371485.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318005.4583 EKtot = 77872.7753 EPtot = -395878.2336 BOND = 1441.3404 ANGLE = 3668.7830 DIHED = 5392.6125 1-4 NB = 1773.6981 1-4 EEL = 24313.2393 VDWAALS = 52238.1614 EELEC = -484706.0683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 371486.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318005.1694 EKtot = 78136.3647 EPtot = -396141.5342 BOND = 1387.3766 ANGLE = 3713.4112 DIHED = 5430.1237 1-4 NB = 1785.1326 1-4 EEL = 24361.3371 VDWAALS = 52435.9647 EELEC = -485254.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 371487.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318004.1648 EKtot = 77789.9985 EPtot = -395794.1633 BOND = 1383.6863 ANGLE = 3694.2769 DIHED = 5352.3260 1-4 NB = 1795.2223 1-4 EEL = 24321.0648 VDWAALS = 52546.9676 EELEC = -484887.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 371488.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318004.5119 EKtot = 78333.5710 EPtot = -396338.0829 BOND = 1415.6415 ANGLE = 3720.9246 DIHED = 5421.9456 1-4 NB = 1769.8280 1-4 EEL = 24312.4762 VDWAALS = 52496.5730 EELEC = -485475.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 371489.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318003.6279 EKtot = 78029.0038 EPtot = -396032.6317 BOND = 1377.6178 ANGLE = 3705.5081 DIHED = 5372.2235 1-4 NB = 1801.4802 1-4 EEL = 24366.8374 VDWAALS = 52460.7831 EELEC = -485117.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 371490.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318005.3516 EKtot = 78124.5883 EPtot = -396129.9399 BOND = 1415.4732 ANGLE = 3677.5349 DIHED = 5443.6428 1-4 NB = 1765.4489 1-4 EEL = 24283.0462 VDWAALS = 52576.4805 EELEC = -485291.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 371491.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318006.2121 EKtot = 78119.1653 EPtot = -396125.3774 BOND = 1439.2752 ANGLE = 3701.7907 DIHED = 5411.3520 1-4 NB = 1784.0717 1-4 EEL = 24340.7436 VDWAALS = 53075.6452 EELEC = -485878.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 371492.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318007.0174 EKtot = 78428.5096 EPtot = -396435.5270 BOND = 1423.5953 ANGLE = 3647.2672 DIHED = 5383.0433 1-4 NB = 1808.4524 1-4 EEL = 24364.0598 VDWAALS = 52988.1305 EELEC = -486050.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 371493.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318002.6792 EKtot = 78155.3023 EPtot = -396157.9815 BOND = 1418.0732 ANGLE = 3747.5437 DIHED = 5394.7930 1-4 NB = 1777.8467 1-4 EEL = 24351.3590 VDWAALS = 52186.4165 EELEC = -485034.0136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 371494.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318003.3396 EKtot = 78020.9187 EPtot = -396024.2583 BOND = 1377.9658 ANGLE = 3753.2461 DIHED = 5351.8583 1-4 NB = 1774.8332 1-4 EEL = 24310.1154 VDWAALS = 52519.0074 EELEC = -485111.2845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 371495.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318006.0584 EKtot = 78196.3165 EPtot = -396202.3749 BOND = 1375.7426 ANGLE = 3780.3831 DIHED = 5402.3437 1-4 NB = 1801.8959 1-4 EEL = 24279.6827 VDWAALS = 52465.7668 EELEC = -485308.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 371496.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318004.1550 EKtot = 78025.9102 EPtot = -396030.0652 BOND = 1391.2548 ANGLE = 3740.7190 DIHED = 5467.0593 1-4 NB = 1806.5266 1-4 EEL = 24367.1057 VDWAALS = 52542.2420 EELEC = -485344.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 371497.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318004.5253 EKtot = 78135.0181 EPtot = -396139.5434 BOND = 1447.5884 ANGLE = 3716.5796 DIHED = 5385.9758 1-4 NB = 1803.2656 1-4 EEL = 24328.3459 VDWAALS = 52634.0416 EELEC = -485455.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 371498.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318005.8041 EKtot = 78190.5613 EPtot = -396196.3655 BOND = 1386.1557 ANGLE = 3682.6005 DIHED = 5405.5902 1-4 NB = 1787.1909 1-4 EEL = 24283.5342 VDWAALS = 52053.0776 EELEC = -484794.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 371499.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318003.8687 EKtot = 78044.6727 EPtot = -396048.5414 BOND = 1429.7128 ANGLE = 3658.7869 DIHED = 5392.7674 1-4 NB = 1806.8583 1-4 EEL = 24261.0557 VDWAALS = 52628.7196 EELEC = -485226.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 371500.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318004.5931 EKtot = 78100.1308 EPtot = -396104.7239 BOND = 1387.4619 ANGLE = 3766.2677 DIHED = 5381.8992 1-4 NB = 1798.5515 1-4 EEL = 24279.8015 VDWAALS = 52668.7878 EELEC = -485387.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 371501.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318004.1002 EKtot = 78179.9836 EPtot = -396184.0838 BOND = 1370.6580 ANGLE = 3743.6327 DIHED = 5416.5195 1-4 NB = 1807.7980 1-4 EEL = 24330.1498 VDWAALS = 52398.7329 EELEC = -485251.5749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 371502.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -318007.2284 EKtot = 78629.8733 EPtot = -396637.1016 BOND = 1366.7429 ANGLE = 3665.4041 DIHED = 5387.7476 1-4 NB = 1801.0534 1-4 EEL = 24345.2166 VDWAALS = 52947.7857 EELEC = -486151.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 371503.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318005.4376 EKtot = 77876.6259 EPtot = -395882.0635 BOND = 1383.3026 ANGLE = 3727.0341 DIHED = 5391.5339 1-4 NB = 1794.2900 1-4 EEL = 24369.8917 VDWAALS = 52053.4995 EELEC = -484601.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 371504.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318005.4372 EKtot = 78142.9151 EPtot = -396148.3523 BOND = 1399.3080 ANGLE = 3665.4969 DIHED = 5430.8980 1-4 NB = 1811.5276 1-4 EEL = 24403.9427 VDWAALS = 52259.4841 EELEC = -485119.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 371505.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318004.7333 EKtot = 78114.3854 EPtot = -396119.1187 BOND = 1345.5514 ANGLE = 3661.2741 DIHED = 5402.3099 1-4 NB = 1802.5211 1-4 EEL = 24333.4063 VDWAALS = 53070.1361 EELEC = -485734.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 371506.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318005.6056 EKtot = 77894.4441 EPtot = -395900.0497 BOND = 1318.1467 ANGLE = 3644.1902 DIHED = 5429.2012 1-4 NB = 1794.9777 1-4 EEL = 24407.0924 VDWAALS = 52091.4035 EELEC = -484585.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 371507.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318004.0401 EKtot = 77997.5633 EPtot = -396001.6033 BOND = 1389.6645 ANGLE = 3643.5799 DIHED = 5373.6484 1-4 NB = 1775.3976 1-4 EEL = 24359.4833 VDWAALS = 52128.7231 EELEC = -484672.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 371508.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318005.7590 EKtot = 78133.8155 EPtot = -396139.5745 BOND = 1356.1050 ANGLE = 3657.3246 DIHED = 5386.0305 1-4 NB = 1810.8742 1-4 EEL = 24341.4994 VDWAALS = 52761.9591 EELEC = -485453.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 371509.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318005.7021 EKtot = 78288.5977 EPtot = -396294.2999 BOND = 1390.8635 ANGLE = 3630.7557 DIHED = 5416.3035 1-4 NB = 1763.2742 1-4 EEL = 24364.3762 VDWAALS = 52479.0433 EELEC = -485338.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 371510.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318006.2333 EKtot = 78186.6045 EPtot = -396192.8378 BOND = 1355.7991 ANGLE = 3639.4703 DIHED = 5399.4496 1-4 NB = 1786.4559 1-4 EEL = 24354.0646 VDWAALS = 52276.6978 EELEC = -485004.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 371511.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318004.7392 EKtot = 78300.9158 EPtot = -396305.6550 BOND = 1410.1389 ANGLE = 3717.9472 DIHED = 5411.7852 1-4 NB = 1782.0484 1-4 EEL = 24290.2617 VDWAALS = 52555.6375 EELEC = -485473.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 371512.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318003.9971 EKtot = 77987.9895 EPtot = -395991.9867 BOND = 1391.3138 ANGLE = 3703.6137 DIHED = 5401.1337 1-4 NB = 1779.8623 1-4 EEL = 24275.7059 VDWAALS = 52354.7167 EELEC = -484898.3328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 371513.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318005.4874 EKtot = 78251.8029 EPtot = -396257.2903 BOND = 1373.3102 ANGLE = 3718.5605 DIHED = 5427.7513 1-4 NB = 1793.2614 1-4 EEL = 24443.6128 VDWAALS = 52434.6594 EELEC = -485448.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 371514.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318004.8895 EKtot = 78202.4998 EPtot = -396207.3893 BOND = 1427.6836 ANGLE = 3718.1502 DIHED = 5420.6035 1-4 NB = 1748.1637 1-4 EEL = 24380.2536 VDWAALS = 52441.8757 EELEC = -485344.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 371515.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318006.0299 EKtot = 78178.4976 EPtot = -396184.5275 BOND = 1390.0732 ANGLE = 3679.9131 DIHED = 5410.8582 1-4 NB = 1801.7855 1-4 EEL = 24423.6174 VDWAALS = 52142.8636 EELEC = -485033.6384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 371516.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318003.0693 EKtot = 78140.0788 EPtot = -396143.1481 BOND = 1419.8041 ANGLE = 3708.3115 DIHED = 5411.9374 1-4 NB = 1769.3713 1-4 EEL = 24388.2299 VDWAALS = 52714.8366 EELEC = -485555.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 371517.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318004.7079 EKtot = 77983.4718 EPtot = -395988.1797 BOND = 1365.8454 ANGLE = 3673.3587 DIHED = 5404.8708 1-4 NB = 1768.0675 1-4 EEL = 24341.9598 VDWAALS = 52261.7955 EELEC = -484804.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 371518.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318006.1172 EKtot = 78245.5232 EPtot = -396251.6403 BOND = 1329.4795 ANGLE = 3724.7113 DIHED = 5393.1192 1-4 NB = 1770.0165 1-4 EEL = 24382.2154 VDWAALS = 52800.7677 EELEC = -485651.9500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 371519.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318006.6642 EKtot = 78202.3444 EPtot = -396209.0086 BOND = 1333.2663 ANGLE = 3705.5435 DIHED = 5361.3331 1-4 NB = 1831.7707 1-4 EEL = 24397.3151 VDWAALS = 52331.3653 EELEC = -485169.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 371520.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318004.3565 EKtot = 78059.0314 EPtot = -396063.3879 BOND = 1391.4310 ANGLE = 3675.8372 DIHED = 5409.8958 1-4 NB = 1782.5255 1-4 EEL = 24319.2188 VDWAALS = 52212.0220 EELEC = -484854.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 371521.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318004.4197 EKtot = 77801.6864 EPtot = -395806.1061 BOND = 1423.1748 ANGLE = 3791.3321 DIHED = 5389.4986 1-4 NB = 1762.1709 1-4 EEL = 24297.8014 VDWAALS = 53009.9554 EELEC = -485480.0393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 371522.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318004.4094 EKtot = 77997.9918 EPtot = -396002.4012 BOND = 1376.1064 ANGLE = 3756.0415 DIHED = 5373.3681 1-4 NB = 1812.7402 1-4 EEL = 24362.5722 VDWAALS = 52193.0665 EELEC = -484876.2961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 371523.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318004.6182 EKtot = 77883.7521 EPtot = -395888.3703 BOND = 1370.6876 ANGLE = 3657.2028 DIHED = 5367.9827 1-4 NB = 1801.3359 1-4 EEL = 24380.3054 VDWAALS = 52467.0154 EELEC = -484932.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 371524.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318004.7208 EKtot = 78046.4828 EPtot = -396051.2036 BOND = 1385.1449 ANGLE = 3712.6596 DIHED = 5388.7135 1-4 NB = 1773.6127 1-4 EEL = 24375.9764 VDWAALS = 52493.4177 EELEC = -485180.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 371525.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318006.3114 EKtot = 78292.4739 EPtot = -396298.7853 BOND = 1410.5023 ANGLE = 3616.4276 DIHED = 5351.1603 1-4 NB = 1778.0210 1-4 EEL = 24296.5641 VDWAALS = 52746.6727 EELEC = -485498.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5279E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 371526.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318004.2875 EKtot = 78084.7594 EPtot = -396089.0469 BOND = 1417.9116 ANGLE = 3621.8022 DIHED = 5409.9913 1-4 NB = 1776.9604 1-4 EEL = 24382.4999 VDWAALS = 52905.9798 EELEC = -485604.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 371527.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318004.4393 EKtot = 78135.3135 EPtot = -396139.7528 BOND = 1379.1217 ANGLE = 3622.9022 DIHED = 5402.4276 1-4 NB = 1782.8892 1-4 EEL = 24391.9387 VDWAALS = 52390.4826 EELEC = -485109.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 371528.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318005.0621 EKtot = 78322.3109 EPtot = -396327.3730 BOND = 1382.0103 ANGLE = 3681.0142 DIHED = 5418.3408 1-4 NB = 1769.5475 1-4 EEL = 24404.1029 VDWAALS = 52655.9536 EELEC = -485638.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 371529.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318005.4294 EKtot = 78258.1814 EPtot = -396263.6108 BOND = 1428.9393 ANGLE = 3645.6546 DIHED = 5435.1366 1-4 NB = 1799.8449 1-4 EEL = 24337.9554 VDWAALS = 52707.3312 EELEC = -485618.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 371530.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318006.3767 EKtot = 78284.7450 EPtot = -396291.1217 BOND = 1398.1876 ANGLE = 3639.7001 DIHED = 5416.5759 1-4 NB = 1777.7998 1-4 EEL = 24346.7157 VDWAALS = 52503.2276 EELEC = -485373.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 371531.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.7364 EKtot = 78203.4549 EPtot = -396207.1913 BOND = 1438.6830 ANGLE = 3713.7516 DIHED = 5372.6617 1-4 NB = 1818.3015 1-4 EEL = 24336.2805 VDWAALS = 52243.3797 EELEC = -485130.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 371532.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318003.3155 EKtot = 78211.4193 EPtot = -396214.7348 BOND = 1418.6178 ANGLE = 3719.5584 DIHED = 5382.3827 1-4 NB = 1822.2174 1-4 EEL = 24335.1898 VDWAALS = 52043.8655 EELEC = -484936.5666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 371533.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318005.3406 EKtot = 78159.7103 EPtot = -396165.0509 BOND = 1384.3525 ANGLE = 3715.1162 DIHED = 5366.3509 1-4 NB = 1815.5266 1-4 EEL = 24293.6526 VDWAALS = 52311.1461 EELEC = -485051.1958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 371534.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318004.4670 EKtot = 78439.6313 EPtot = -396444.0983 BOND = 1419.0338 ANGLE = 3771.2388 DIHED = 5373.1683 1-4 NB = 1757.4192 1-4 EEL = 24339.1646 VDWAALS = 52962.2354 EELEC = -486066.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 371535.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.6461 EKtot = 78202.5275 EPtot = -396206.1736 BOND = 1387.2964 ANGLE = 3637.4380 DIHED = 5407.6747 1-4 NB = 1832.9940 1-4 EEL = 24351.3841 VDWAALS = 52121.1210 EELEC = -484944.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 371536.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318005.3003 EKtot = 77925.3347 EPtot = -395930.6349 BOND = 1374.1630 ANGLE = 3673.7311 DIHED = 5429.3626 1-4 NB = 1824.0654 1-4 EEL = 24383.6714 VDWAALS = 52769.5222 EELEC = -485385.1506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 371537.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318005.0452 EKtot = 77980.0611 EPtot = -395985.1063 BOND = 1396.9496 ANGLE = 3725.2978 DIHED = 5394.4515 1-4 NB = 1779.8339 1-4 EEL = 24349.9167 VDWAALS = 51868.7985 EELEC = -484500.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 371538.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318004.5072 EKtot = 77989.6511 EPtot = -395994.1583 BOND = 1361.5185 ANGLE = 3740.2919 DIHED = 5381.7693 1-4 NB = 1798.8787 1-4 EEL = 24395.7420 VDWAALS = 52843.5250 EELEC = -485515.8838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 371539.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318002.7644 EKtot = 77959.9282 EPtot = -395962.6926 BOND = 1390.5303 ANGLE = 3789.3138 DIHED = 5375.7071 1-4 NB = 1819.2152 1-4 EEL = 24316.7208 VDWAALS = 52215.8591 EELEC = -484870.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 371540.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318003.2544 EKtot = 78083.3584 EPtot = -396086.6128 BOND = 1318.3109 ANGLE = 3694.4560 DIHED = 5428.7497 1-4 NB = 1821.7993 1-4 EEL = 24385.8515 VDWAALS = 52420.8388 EELEC = -485156.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 371541.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318004.0925 EKtot = 78168.0224 EPtot = -396172.1149 BOND = 1356.5107 ANGLE = 3756.5916 DIHED = 5398.6278 1-4 NB = 1812.5145 1-4 EEL = 24393.1257 VDWAALS = 52120.3312 EELEC = -485009.8164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 371542.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318004.0880 EKtot = 78306.8981 EPtot = -396310.9861 BOND = 1417.3858 ANGLE = 3735.5661 DIHED = 5409.0092 1-4 NB = 1795.0107 1-4 EEL = 24338.9967 VDWAALS = 52770.0162 EELEC = -485776.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 371543.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318003.2888 EKtot = 78041.2645 EPtot = -396044.5534 BOND = 1384.0919 ANGLE = 3715.2083 DIHED = 5394.4124 1-4 NB = 1807.4687 1-4 EEL = 24398.0797 VDWAALS = 52187.9646 EELEC = -484931.7790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 371544.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318004.4430 EKtot = 78096.1182 EPtot = -396100.5612 BOND = 1370.0002 ANGLE = 3689.9291 DIHED = 5427.2891 1-4 NB = 1784.1641 1-4 EEL = 24276.1482 VDWAALS = 52166.4271 EELEC = -484814.5190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 371545.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318003.8854 EKtot = 78112.3191 EPtot = -396116.2045 BOND = 1405.6671 ANGLE = 3734.1390 DIHED = 5374.1567 1-4 NB = 1768.1945 1-4 EEL = 24267.5619 VDWAALS = 53080.3627 EELEC = -485746.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5283E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 371546.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318005.0537 EKtot = 78123.2608 EPtot = -396128.3145 BOND = 1399.0489 ANGLE = 3691.5446 DIHED = 5431.3018 1-4 NB = 1796.4557 1-4 EEL = 24331.4876 VDWAALS = 52745.2062 EELEC = -485523.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6403E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 371547.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318005.4390 EKtot = 78063.3219 EPtot = -396068.7610 BOND = 1388.0883 ANGLE = 3649.3097 DIHED = 5406.5037 1-4 NB = 1781.1820 1-4 EEL = 24373.5825 VDWAALS = 52073.5499 EELEC = -484740.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 371548.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318004.2209 EKtot = 78046.8496 EPtot = -396051.0704 BOND = 1414.8077 ANGLE = 3703.8906 DIHED = 5428.9194 1-4 NB = 1794.2944 1-4 EEL = 24332.8086 VDWAALS = 52304.9840 EELEC = -485030.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 371549.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318004.6630 EKtot = 78477.8856 EPtot = -396482.5486 BOND = 1423.0797 ANGLE = 3635.1496 DIHED = 5437.9734 1-4 NB = 1777.7060 1-4 EEL = 24350.0674 VDWAALS = 52727.5786 EELEC = -485834.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 371550.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318004.2506 EKtot = 78210.8910 EPtot = -396215.1416 BOND = 1426.0315 ANGLE = 3715.0192 DIHED = 5402.7076 1-4 NB = 1803.2463 1-4 EEL = 24309.5922 VDWAALS = 52219.1901 EELEC = -485090.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 371551.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318005.1197 EKtot = 78308.7807 EPtot = -396313.9004 BOND = 1398.9487 ANGLE = 3684.1446 DIHED = 5378.8564 1-4 NB = 1811.6153 1-4 EEL = 24491.0322 VDWAALS = 52194.5849 EELEC = -485273.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 371552.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318005.1404 EKtot = 78074.5328 EPtot = -396079.6732 BOND = 1405.8607 ANGLE = 3646.7280 DIHED = 5395.7517 1-4 NB = 1804.8858 1-4 EEL = 24455.2741 VDWAALS = 52560.0502 EELEC = -485348.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 371553.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318004.5906 EKtot = 78059.8050 EPtot = -396064.3955 BOND = 1364.7234 ANGLE = 3686.5720 DIHED = 5446.2235 1-4 NB = 1778.3621 1-4 EEL = 24338.9690 VDWAALS = 52407.9765 EELEC = -485087.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 371554.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318005.4301 EKtot = 78329.5460 EPtot = -396334.9761 BOND = 1390.9678 ANGLE = 3670.2036 DIHED = 5405.2306 1-4 NB = 1798.9281 1-4 EEL = 24406.4063 VDWAALS = 52010.1303 EELEC = -485016.8428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 371555.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318003.7637 EKtot = 78175.8061 EPtot = -396179.5698 BOND = 1363.9809 ANGLE = 3738.1600 DIHED = 5399.6185 1-4 NB = 1821.8286 1-4 EEL = 24354.8880 VDWAALS = 52110.3305 EELEC = -484968.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 371556.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318005.6316 EKtot = 78050.8482 EPtot = -396056.4798 BOND = 1355.6699 ANGLE = 3706.7394 DIHED = 5436.6871 1-4 NB = 1810.3651 1-4 EEL = 24365.4372 VDWAALS = 52170.3894 EELEC = -484901.7680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 371557.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318005.7088 EKtot = 78388.0419 EPtot = -396393.7507 BOND = 1380.8774 ANGLE = 3656.4470 DIHED = 5411.0608 1-4 NB = 1794.1330 1-4 EEL = 24349.6466 VDWAALS = 52258.3109 EELEC = -485244.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 371558.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318006.4614 EKtot = 78104.4977 EPtot = -396110.9591 BOND = 1368.0828 ANGLE = 3711.2946 DIHED = 5385.1642 1-4 NB = 1788.9630 1-4 EEL = 24308.0717 VDWAALS = 52519.0097 EELEC = -485191.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 371559.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318004.5674 EKtot = 78087.6886 EPtot = -396092.2560 BOND = 1418.3330 ANGLE = 3639.5611 DIHED = 5426.0247 1-4 NB = 1802.4806 1-4 EEL = 24330.2088 VDWAALS = 52494.6277 EELEC = -485203.4919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 371560.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318005.8980 EKtot = 78247.1002 EPtot = -396252.9982 BOND = 1415.8541 ANGLE = 3704.9994 DIHED = 5393.8310 1-4 NB = 1769.9559 1-4 EEL = 24315.2275 VDWAALS = 52959.3895 EELEC = -485812.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 371561.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318004.7987 EKtot = 78102.2649 EPtot = -396107.0636 BOND = 1386.6154 ANGLE = 3668.5171 DIHED = 5357.2109 1-4 NB = 1793.8838 1-4 EEL = 24332.0895 VDWAALS = 52264.9613 EELEC = -484910.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 371562.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318004.3767 EKtot = 78325.2752 EPtot = -396329.6519 BOND = 1412.4194 ANGLE = 3649.5869 DIHED = 5369.6419 1-4 NB = 1776.6152 1-4 EEL = 24345.3984 VDWAALS = 52230.6631 EELEC = -485113.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 371563.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318003.8865 EKtot = 78018.3302 EPtot = -396022.2167 BOND = 1415.9464 ANGLE = 3703.5471 DIHED = 5427.3100 1-4 NB = 1798.4567 1-4 EEL = 24310.8802 VDWAALS = 52533.9782 EELEC = -485212.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 371564.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318005.5935 EKtot = 78047.1670 EPtot = -396052.7605 BOND = 1409.5679 ANGLE = 3756.4898 DIHED = 5422.1450 1-4 NB = 1774.8784 1-4 EEL = 24343.6537 VDWAALS = 52628.3627 EELEC = -485387.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 371565.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318004.4900 EKtot = 78024.7422 EPtot = -396029.2322 BOND = 1367.4534 ANGLE = 3737.0325 DIHED = 5404.6435 1-4 NB = 1790.1136 1-4 EEL = 24317.1828 VDWAALS = 52977.6408 EELEC = -485623.2988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6380E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 371566.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318003.8654 EKtot = 78121.8271 EPtot = -396125.6925 BOND = 1397.4008 ANGLE = 3658.7453 DIHED = 5388.4180 1-4 NB = 1800.3369 1-4 EEL = 24297.8418 VDWAALS = 52506.0104 EELEC = -485174.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 371567.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318003.6940 EKtot = 77964.2109 EPtot = -395967.9049 BOND = 1337.3570 ANGLE = 3616.3113 DIHED = 5364.9888 1-4 NB = 1826.5540 1-4 EEL = 24384.9781 VDWAALS = 52362.6766 EELEC = -484860.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 371568.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318002.7149 EKtot = 78048.4608 EPtot = -396051.1757 BOND = 1404.6013 ANGLE = 3679.0736 DIHED = 5377.9884 1-4 NB = 1805.4879 1-4 EEL = 24336.6150 VDWAALS = 52639.7363 EELEC = -485294.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 371569.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318005.3837 EKtot = 77914.1012 EPtot = -395919.4849 BOND = 1432.0488 ANGLE = 3634.8738 DIHED = 5390.9587 1-4 NB = 1784.8672 1-4 EEL = 24344.7997 VDWAALS = 52545.2422 EELEC = -485052.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 371570.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318006.8409 EKtot = 78101.4653 EPtot = -396108.3061 BOND = 1358.6768 ANGLE = 3600.9570 DIHED = 5423.8679 1-4 NB = 1831.1776 1-4 EEL = 24353.9756 VDWAALS = 52590.4285 EELEC = -485267.3895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 371571.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318003.2211 EKtot = 77827.3196 EPtot = -395830.5407 BOND = 1440.1041 ANGLE = 3722.7500 DIHED = 5385.7172 1-4 NB = 1805.5349 1-4 EEL = 24319.6964 VDWAALS = 52240.4116 EELEC = -484744.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 371572.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318005.9686 EKtot = 78405.9660 EPtot = -396411.9346 BOND = 1395.3716 ANGLE = 3634.4648 DIHED = 5424.7898 1-4 NB = 1772.4326 1-4 EEL = 24390.7196 VDWAALS = 52656.2446 EELEC = -485685.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 371573.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318006.1015 EKtot = 77999.9314 EPtot = -396006.0329 BOND = 1369.2135 ANGLE = 3666.0643 DIHED = 5408.5648 1-4 NB = 1771.6088 1-4 EEL = 24391.5674 VDWAALS = 52631.7946 EELEC = -485244.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 371574.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318004.5274 EKtot = 78026.7615 EPtot = -396031.2889 BOND = 1400.3152 ANGLE = 3752.5230 DIHED = 5409.6997 1-4 NB = 1783.7330 1-4 EEL = 24369.4262 VDWAALS = 52272.6373 EELEC = -485019.6233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9674E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 371575.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318005.2255 EKtot = 78196.4613 EPtot = -396201.6869 BOND = 1406.0220 ANGLE = 3710.5277 DIHED = 5379.1563 1-4 NB = 1812.9695 1-4 EEL = 24364.9602 VDWAALS = 52386.8643 EELEC = -485262.1869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9593E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 371576.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318005.8040 EKtot = 78145.1124 EPtot = -396150.9165 BOND = 1369.6222 ANGLE = 3706.6860 DIHED = 5397.6329 1-4 NB = 1801.9290 1-4 EEL = 24344.3025 VDWAALS = 52504.9054 EELEC = -485275.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 371577.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318004.2654 EKtot = 78198.1876 EPtot = -396202.4529 BOND = 1392.7380 ANGLE = 3750.3372 DIHED = 5408.3337 1-4 NB = 1770.6397 1-4 EEL = 24257.8137 VDWAALS = 52969.7093 EELEC = -485752.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 371578.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318004.3950 EKtot = 77881.2174 EPtot = -395885.6123 BOND = 1301.6900 ANGLE = 3693.2479 DIHED = 5367.5000 1-4 NB = 1800.0090 1-4 EEL = 24406.8797 VDWAALS = 52598.9645 EELEC = -485053.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 371579.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318004.9907 EKtot = 78321.3515 EPtot = -396326.3422 BOND = 1363.2294 ANGLE = 3656.7824 DIHED = 5379.5828 1-4 NB = 1795.3157 1-4 EEL = 24306.5629 VDWAALS = 52353.8319 EELEC = -485181.6472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 371580.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318003.9508 EKtot = 78248.2501 EPtot = -396252.2009 BOND = 1401.2426 ANGLE = 3670.2993 DIHED = 5349.1325 1-4 NB = 1789.9344 1-4 EEL = 24275.3627 VDWAALS = 51910.1775 EELEC = -484648.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 371581.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318005.6842 EKtot = 78189.7335 EPtot = -396195.4177 BOND = 1412.6520 ANGLE = 3691.0194 DIHED = 5394.8583 1-4 NB = 1827.0666 1-4 EEL = 24390.4378 VDWAALS = 52726.2476 EELEC = -485637.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 371582.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318005.3848 EKtot = 78452.2483 EPtot = -396457.6331 BOND = 1435.0145 ANGLE = 3620.8350 DIHED = 5395.4862 1-4 NB = 1782.2192 1-4 EEL = 24391.4586 VDWAALS = 52621.2787 EELEC = -485703.9253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 371583.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318004.9653 EKtot = 78177.1377 EPtot = -396182.1030 BOND = 1373.2788 ANGLE = 3666.9195 DIHED = 5409.0984 1-4 NB = 1776.8341 1-4 EEL = 24383.0643 VDWAALS = 52394.6155 EELEC = -485185.9136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 371584.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318004.0072 EKtot = 78177.8828 EPtot = -396181.8899 BOND = 1368.7134 ANGLE = 3709.5244 DIHED = 5428.9574 1-4 NB = 1797.6794 1-4 EEL = 24310.1918 VDWAALS = 52356.2394 EELEC = -485153.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 371585.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318003.8266 EKtot = 78034.3724 EPtot = -396038.1990 BOND = 1411.2478 ANGLE = 3707.3371 DIHED = 5445.8922 1-4 NB = 1795.0018 1-4 EEL = 24383.5175 VDWAALS = 52544.4666 EELEC = -485325.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 371586.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318004.0077 EKtot = 78083.0203 EPtot = -396087.0280 BOND = 1424.3834 ANGLE = 3712.3223 DIHED = 5429.5346 1-4 NB = 1785.9912 1-4 EEL = 24312.6154 VDWAALS = 52203.1488 EELEC = -484955.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2985E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 371587.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318004.2274 EKtot = 78055.8429 EPtot = -396060.0703 BOND = 1402.0196 ANGLE = 3723.5831 DIHED = 5382.7899 1-4 NB = 1789.7953 1-4 EEL = 24395.7201 VDWAALS = 52161.1957 EELEC = -484915.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 371588.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318003.5889 EKtot = 77914.0813 EPtot = -395917.6702 BOND = 1395.2298 ANGLE = 3664.8933 DIHED = 5381.6237 1-4 NB = 1793.7670 1-4 EEL = 24365.4475 VDWAALS = 52604.2824 EELEC = -485122.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 371589.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318004.7841 EKtot = 78024.3423 EPtot = -396029.1264 BOND = 1398.1784 ANGLE = 3699.2054 DIHED = 5397.1537 1-4 NB = 1772.5615 1-4 EEL = 24365.2034 VDWAALS = 52638.3594 EELEC = -485299.7883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 371590.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318006.2500 EKtot = 77965.1597 EPtot = -395971.4097 BOND = 1356.7517 ANGLE = 3654.2155 DIHED = 5406.3620 1-4 NB = 1803.6687 1-4 EEL = 24447.4400 VDWAALS = 52763.7042 EELEC = -485403.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 371591.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -318007.1862 EKtot = 78630.4054 EPtot = -396637.5916 BOND = 1361.2828 ANGLE = 3638.6560 DIHED = 5376.3179 1-4 NB = 1790.2634 1-4 EEL = 24395.2039 VDWAALS = 52376.0777 EELEC = -485575.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 371592.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318005.3682 EKtot = 78353.1893 EPtot = -396358.5575 BOND = 1400.7038 ANGLE = 3683.1575 DIHED = 5393.7263 1-4 NB = 1811.9460 1-4 EEL = 24385.6095 VDWAALS = 52660.6046 EELEC = -485694.3052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 371593.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318003.9309 EKtot = 78259.5451 EPtot = -396263.4761 BOND = 1447.3848 ANGLE = 3635.7671 DIHED = 5414.9594 1-4 NB = 1783.5991 1-4 EEL = 24350.8171 VDWAALS = 52341.4593 EELEC = -485237.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 371594.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318003.7865 EKtot = 78202.7692 EPtot = -396206.5557 BOND = 1382.5586 ANGLE = 3717.2984 DIHED = 5431.9559 1-4 NB = 1783.7302 1-4 EEL = 24364.3663 VDWAALS = 52615.6906 EELEC = -485502.1557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 371595.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318003.3622 EKtot = 78170.3433 EPtot = -396173.7055 BOND = 1360.4338 ANGLE = 3685.1630 DIHED = 5374.6865 1-4 NB = 1797.1879 1-4 EEL = 24447.1633 VDWAALS = 52558.5886 EELEC = -485396.9286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 371596.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318005.0706 EKtot = 77936.3551 EPtot = -395941.4257 BOND = 1338.4378 ANGLE = 3725.1039 DIHED = 5387.4698 1-4 NB = 1797.1857 1-4 EEL = 24342.6090 VDWAALS = 52093.7962 EELEC = -484626.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 371597.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318005.7074 EKtot = 78118.0625 EPtot = -396123.7699 BOND = 1400.4977 ANGLE = 3708.2695 DIHED = 5393.4000 1-4 NB = 1796.7824 1-4 EEL = 24390.7263 VDWAALS = 51929.7574 EELEC = -484743.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 371598.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318005.3951 EKtot = 78408.8542 EPtot = -396414.2493 BOND = 1422.1167 ANGLE = 3733.8536 DIHED = 5372.6787 1-4 NB = 1796.7648 1-4 EEL = 24335.1173 VDWAALS = 52280.5652 EELEC = -485355.3456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 371599.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318005.7952 EKtot = 78351.1977 EPtot = -396356.9929 BOND = 1403.5684 ANGLE = 3650.0483 DIHED = 5412.3772 1-4 NB = 1820.5243 1-4 EEL = 24396.4197 VDWAALS = 52715.4554 EELEC = -485755.3863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 371600.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318005.5001 EKtot = 78153.4117 EPtot = -396158.9118 BOND = 1390.6369 ANGLE = 3683.3537 DIHED = 5444.7883 1-4 NB = 1791.5636 1-4 EEL = 24377.8122 VDWAALS = 52452.7030 EELEC = -485299.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 371601.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318004.4803 EKtot = 78273.4354 EPtot = -396277.9157 BOND = 1425.8598 ANGLE = 3680.4220 DIHED = 5386.4566 1-4 NB = 1764.2456 1-4 EEL = 24312.3299 VDWAALS = 52278.2829 EELEC = -485125.5125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 371602.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318003.2121 EKtot = 78041.8713 EPtot = -396045.0833 BOND = 1391.2027 ANGLE = 3688.1182 DIHED = 5364.6166 1-4 NB = 1796.1890 1-4 EEL = 24373.5915 VDWAALS = 52338.9243 EELEC = -484997.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 371603.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318003.8558 EKtot = 77825.6010 EPtot = -395829.4568 BOND = 1370.0854 ANGLE = 3608.6222 DIHED = 5385.8938 1-4 NB = 1813.1291 1-4 EEL = 24444.2328 VDWAALS = 52491.8224 EELEC = -484943.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3626E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 371604.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318004.2019 EKtot = 77977.0914 EPtot = -395981.2933 BOND = 1391.9145 ANGLE = 3762.0133 DIHED = 5416.0570 1-4 NB = 1814.0857 1-4 EEL = 24335.7139 VDWAALS = 52561.9198 EELEC = -485262.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 371605.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318003.8570 EKtot = 77808.3073 EPtot = -395812.1643 BOND = 1389.0958 ANGLE = 3666.6421 DIHED = 5387.5265 1-4 NB = 1780.9531 1-4 EEL = 24362.7007 VDWAALS = 52678.2307 EELEC = -485077.3131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 371606.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318002.3222 EKtot = 77973.1754 EPtot = -395975.4977 BOND = 1393.7005 ANGLE = 3777.7330 DIHED = 5429.7931 1-4 NB = 1819.3387 1-4 EEL = 24351.8849 VDWAALS = 52240.5096 EELEC = -484988.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 371607.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318003.8951 EKtot = 77927.6922 EPtot = -395931.5873 BOND = 1428.3585 ANGLE = 3759.8896 DIHED = 5409.3863 1-4 NB = 1782.4325 1-4 EEL = 24274.2430 VDWAALS = 52512.0625 EELEC = -485097.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 371608.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318004.2034 EKtot = 78031.5735 EPtot = -396035.7769 BOND = 1418.3731 ANGLE = 3681.2099 DIHED = 5406.5004 1-4 NB = 1786.7413 1-4 EEL = 24336.9707 VDWAALS = 52473.3870 EELEC = -485138.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 371609.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318005.6797 EKtot = 78286.1374 EPtot = -396291.8171 BOND = 1393.2732 ANGLE = 3682.6611 DIHED = 5393.2872 1-4 NB = 1789.8544 1-4 EEL = 24395.0961 VDWAALS = 52395.4807 EELEC = -485341.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 371610.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318004.3085 EKtot = 78099.2088 EPtot = -396103.5173 BOND = 1438.2890 ANGLE = 3673.3439 DIHED = 5340.4950 1-4 NB = 1803.6114 1-4 EEL = 24381.0096 VDWAALS = 52609.2392 EELEC = -485349.5055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 371611.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318004.4756 EKtot = 78327.0445 EPtot = -396331.5201 BOND = 1366.9272 ANGLE = 3656.9190 DIHED = 5433.4548 1-4 NB = 1781.1206 1-4 EEL = 24358.9279 VDWAALS = 52251.2354 EELEC = -485180.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 371612.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318004.3810 EKtot = 78251.0312 EPtot = -396255.4122 BOND = 1397.0423 ANGLE = 3765.1583 DIHED = 5381.2739 1-4 NB = 1777.4104 1-4 EEL = 24301.8770 VDWAALS = 52325.8933 EELEC = -485204.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 371613.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318003.1610 EKtot = 77930.8060 EPtot = -395933.9670 BOND = 1385.3384 ANGLE = 3761.6423 DIHED = 5383.2582 1-4 NB = 1826.1926 1-4 EEL = 24357.1685 VDWAALS = 52361.0971 EELEC = -485008.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 371614.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318004.5569 EKtot = 78091.3873 EPtot = -396095.9442 BOND = 1404.7715 ANGLE = 3697.7139 DIHED = 5397.9330 1-4 NB = 1771.7699 1-4 EEL = 24265.6819 VDWAALS = 52632.2386 EELEC = -485266.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 371615.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318004.9241 EKtot = 78205.3513 EPtot = -396210.2753 BOND = 1425.4907 ANGLE = 3706.1383 DIHED = 5417.4691 1-4 NB = 1806.1897 1-4 EEL = 24321.2039 VDWAALS = 52179.3581 EELEC = -485066.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 371616.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318004.4213 EKtot = 78143.3197 EPtot = -396147.7409 BOND = 1376.6828 ANGLE = 3726.8645 DIHED = 5405.8025 1-4 NB = 1787.2308 1-4 EEL = 24368.0061 VDWAALS = 52511.0866 EELEC = -485323.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 371617.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318003.9885 EKtot = 78182.6802 EPtot = -396186.6686 BOND = 1387.1854 ANGLE = 3675.6716 DIHED = 5372.3943 1-4 NB = 1823.8067 1-4 EEL = 24356.0098 VDWAALS = 52918.8533 EELEC = -485720.5898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 371618.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318006.6504 EKtot = 78210.5558 EPtot = -396217.2062 BOND = 1367.3581 ANGLE = 3706.8957 DIHED = 5421.7891 1-4 NB = 1791.4441 1-4 EEL = 24352.6672 VDWAALS = 52342.7094 EELEC = -485200.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 371619.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318003.7713 EKtot = 77841.3472 EPtot = -395845.1185 BOND = 1409.2327 ANGLE = 3774.3906 DIHED = 5403.0857 1-4 NB = 1790.8900 1-4 EEL = 24339.9967 VDWAALS = 52584.9166 EELEC = -485147.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 371620.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318003.9338 EKtot = 77958.9563 EPtot = -395962.8901 BOND = 1413.7484 ANGLE = 3709.9665 DIHED = 5396.7223 1-4 NB = 1812.6644 1-4 EEL = 24391.2493 VDWAALS = 52439.4123 EELEC = -485126.6534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 371621.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318003.8836 EKtot = 77927.2931 EPtot = -395931.1768 BOND = 1395.3953 ANGLE = 3665.9954 DIHED = 5401.7379 1-4 NB = 1797.5242 1-4 EEL = 24461.6432 VDWAALS = 52297.2701 EELEC = -484950.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 371622.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318003.8186 EKtot = 78005.8555 EPtot = -396009.6741 BOND = 1417.9420 ANGLE = 3693.2369 DIHED = 5370.5859 1-4 NB = 1793.2363 1-4 EEL = 24403.3029 VDWAALS = 52478.2765 EELEC = -485166.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 371623.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318003.8711 EKtot = 77779.0935 EPtot = -395782.9646 BOND = 1372.5490 ANGLE = 3701.1123 DIHED = 5396.8484 1-4 NB = 1786.9434 1-4 EEL = 24381.3304 VDWAALS = 52309.9802 EELEC = -484731.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 371624.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318004.3911 EKtot = 78169.5438 EPtot = -396173.9349 BOND = 1351.8399 ANGLE = 3745.6723 DIHED = 5360.8640 1-4 NB = 1804.3414 1-4 EEL = 24383.8251 VDWAALS = 52766.8767 EELEC = -485587.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 371625.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318003.9026 EKtot = 77697.4789 EPtot = -395701.3815 BOND = 1412.7122 ANGLE = 3687.3695 DIHED = 5381.7815 1-4 NB = 1801.6858 1-4 EEL = 24412.1925 VDWAALS = 52028.3042 EELEC = -484425.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 371626.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318004.9605 EKtot = 78287.5488 EPtot = -396292.5093 BOND = 1394.1178 ANGLE = 3701.5950 DIHED = 5372.7120 1-4 NB = 1779.2791 1-4 EEL = 24399.2652 VDWAALS = 52140.0622 EELEC = -485079.5405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 371627.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318005.8445 EKtot = 78065.3011 EPtot = -396071.1456 BOND = 1400.7284 ANGLE = 3700.6087 DIHED = 5440.4497 1-4 NB = 1798.5555 1-4 EEL = 24369.3964 VDWAALS = 52230.2949 EELEC = -485011.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 371628.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318004.3873 EKtot = 78135.7577 EPtot = -396140.1450 BOND = 1420.3097 ANGLE = 3668.3887 DIHED = 5418.9415 1-4 NB = 1805.8454 1-4 EEL = 24356.2720 VDWAALS = 52139.1666 EELEC = -484949.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 371629.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318004.9886 EKtot = 78331.1301 EPtot = -396336.1187 BOND = 1404.0777 ANGLE = 3738.7881 DIHED = 5384.6046 1-4 NB = 1796.5348 1-4 EEL = 24304.5267 VDWAALS = 52101.5780 EELEC = -485066.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 371630.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318006.1691 EKtot = 78430.5101 EPtot = -396436.6792 BOND = 1375.5759 ANGLE = 3633.8772 DIHED = 5391.5498 1-4 NB = 1817.6487 1-4 EEL = 24370.5673 VDWAALS = 52520.4236 EELEC = -485546.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 371631.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318004.9994 EKtot = 78007.6307 EPtot = -396012.6301 BOND = 1390.2126 ANGLE = 3746.7965 DIHED = 5403.0626 1-4 NB = 1764.6935 1-4 EEL = 24401.8483 VDWAALS = 52120.8084 EELEC = -484840.0521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 371632.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318004.5043 EKtot = 78348.8071 EPtot = -396353.3114 BOND = 1395.3728 ANGLE = 3666.4766 DIHED = 5427.0496 1-4 NB = 1822.8508 1-4 EEL = 24386.2968 VDWAALS = 51845.3417 EELEC = -484896.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 371633.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318004.2621 EKtot = 78037.5000 EPtot = -396041.7621 BOND = 1438.4997 ANGLE = 3739.6998 DIHED = 5381.3024 1-4 NB = 1773.4269 1-4 EEL = 24411.5591 VDWAALS = 52791.1424 EELEC = -485577.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 371634.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318005.0057 EKtot = 78041.0127 EPtot = -396046.0184 BOND = 1450.5350 ANGLE = 3564.8743 DIHED = 5395.8664 1-4 NB = 1779.8807 1-4 EEL = 24310.9950 VDWAALS = 52692.3667 EELEC = -485240.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 371635.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318004.3724 EKtot = 78227.2593 EPtot = -396231.6316 BOND = 1359.3954 ANGLE = 3775.6525 DIHED = 5404.1871 1-4 NB = 1783.6829 1-4 EEL = 24358.4663 VDWAALS = 53075.5970 EELEC = -485988.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 371636.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318002.9588 EKtot = 78083.4766 EPtot = -396086.4354 BOND = 1387.2023 ANGLE = 3768.2265 DIHED = 5398.1331 1-4 NB = 1775.4342 1-4 EEL = 24320.3798 VDWAALS = 52436.2868 EELEC = -485172.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 371637.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318006.2452 EKtot = 78172.2462 EPtot = -396178.4914 BOND = 1392.9570 ANGLE = 3685.0378 DIHED = 5400.5003 1-4 NB = 1801.7673 1-4 EEL = 24304.3176 VDWAALS = 51911.2109 EELEC = -484674.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 371638.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318004.3290 EKtot = 78273.3239 EPtot = -396277.6529 BOND = 1409.9003 ANGLE = 3742.5703 DIHED = 5354.7424 1-4 NB = 1787.8045 1-4 EEL = 24377.4655 VDWAALS = 52092.2555 EELEC = -485042.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 371639.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318006.4774 EKtot = 78166.1663 EPtot = -396172.6436 BOND = 1258.9084 ANGLE = 3755.0082 DIHED = 5379.4961 1-4 NB = 1815.5938 1-4 EEL = 24371.4695 VDWAALS = 52054.0611 EELEC = -484807.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 371640.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318004.3848 EKtot = 77972.3369 EPtot = -395976.7217 BOND = 1425.9270 ANGLE = 3640.7151 DIHED = 5379.0728 1-4 NB = 1795.2832 1-4 EEL = 24341.2548 VDWAALS = 52540.7619 EELEC = -485099.7365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 371641.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318005.2852 EKtot = 78199.4626 EPtot = -396204.7479 BOND = 1379.0541 ANGLE = 3694.9862 DIHED = 5382.9984 1-4 NB = 1793.3656 1-4 EEL = 24346.5263 VDWAALS = 52787.9324 EELEC = -485589.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 371642.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318006.5565 EKtot = 78193.8528 EPtot = -396200.4093 BOND = 1425.2005 ANGLE = 3679.7544 DIHED = 5396.9795 1-4 NB = 1793.6757 1-4 EEL = 24346.7120 VDWAALS = 52239.3507 EELEC = -485082.0820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 371643.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318004.9106 EKtot = 78111.9146 EPtot = -396116.8252 BOND = 1485.1828 ANGLE = 3660.3903 DIHED = 5395.6459 1-4 NB = 1800.3588 1-4 EEL = 24357.7064 VDWAALS = 52098.3045 EELEC = -484914.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 371644.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318005.1281 EKtot = 78135.1614 EPtot = -396140.2895 BOND = 1374.1549 ANGLE = 3721.8618 DIHED = 5405.1680 1-4 NB = 1808.1999 1-4 EEL = 24376.3862 VDWAALS = 52287.4035 EELEC = -485113.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 371645.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318007.6590 EKtot = 78268.3100 EPtot = -396275.9690 BOND = 1340.2430 ANGLE = 3682.5316 DIHED = 5422.6909 1-4 NB = 1812.3024 1-4 EEL = 24380.9334 VDWAALS = 52631.2242 EELEC = -485545.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 371646.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318003.6530 EKtot = 77865.7410 EPtot = -395869.3940 BOND = 1399.9795 ANGLE = 3683.3530 DIHED = 5402.1709 1-4 NB = 1774.1725 1-4 EEL = 24319.4708 VDWAALS = 52942.6627 EELEC = -485391.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7159E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 371647.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318005.0100 EKtot = 78184.5726 EPtot = -396189.5826 BOND = 1344.6880 ANGLE = 3705.7443 DIHED = 5369.0791 1-4 NB = 1804.5588 1-4 EEL = 24372.0351 VDWAALS = 52179.6583 EELEC = -484965.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 371648.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318007.1899 EKtot = 78174.3090 EPtot = -396181.4989 BOND = 1353.2373 ANGLE = 3739.1057 DIHED = 5421.2505 1-4 NB = 1825.5413 1-4 EEL = 24396.3056 VDWAALS = 52182.3398 EELEC = -485099.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 371649.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318004.8973 EKtot = 78221.0043 EPtot = -396225.9016 BOND = 1405.5859 ANGLE = 3723.3471 DIHED = 5455.1985 1-4 NB = 1804.0817 1-4 EEL = 24343.7676 VDWAALS = 52065.4568 EELEC = -485023.3392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 371650.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318004.1849 EKtot = 78289.6142 EPtot = -396293.7991 BOND = 1377.8251 ANGLE = 3769.3932 DIHED = 5399.4247 1-4 NB = 1794.7788 1-4 EEL = 24333.8682 VDWAALS = 52626.2921 EELEC = -485595.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 371651.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318005.8375 EKtot = 78172.7058 EPtot = -396178.5433 BOND = 1420.4207 ANGLE = 3676.7237 DIHED = 5372.4687 1-4 NB = 1792.5481 1-4 EEL = 24328.9208 VDWAALS = 52887.5501 EELEC = -485657.1754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 371652.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318003.7131 EKtot = 78379.8393 EPtot = -396383.5524 BOND = 1387.6984 ANGLE = 3670.9867 DIHED = 5433.4387 1-4 NB = 1789.8335 1-4 EEL = 24303.4213 VDWAALS = 52225.5826 EELEC = -485194.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 371653.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318003.6135 EKtot = 77998.6683 EPtot = -396002.2818 BOND = 1451.2665 ANGLE = 3713.5810 DIHED = 5382.8179 1-4 NB = 1801.9876 1-4 EEL = 24327.4321 VDWAALS = 52213.8242 EELEC = -484893.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 371654.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318005.5238 EKtot = 78270.6798 EPtot = -396276.2036 BOND = 1356.2996 ANGLE = 3705.6565 DIHED = 5392.6729 1-4 NB = 1791.9046 1-4 EEL = 24381.3200 VDWAALS = 52147.8238 EELEC = -485051.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 371655.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318004.6873 EKtot = 78151.2962 EPtot = -396155.9835 BOND = 1439.4566 ANGLE = 3746.9040 DIHED = 5398.0838 1-4 NB = 1810.4932 1-4 EEL = 24250.3187 VDWAALS = 53034.3249 EELEC = -485835.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 371656.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318005.6559 EKtot = 78172.5783 EPtot = -396178.2342 BOND = 1367.7840 ANGLE = 3715.0631 DIHED = 5389.6530 1-4 NB = 1782.9991 1-4 EEL = 24331.0944 VDWAALS = 52347.0297 EELEC = -485111.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 371657.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318005.9501 EKtot = 78230.9719 EPtot = -396236.9220 BOND = 1408.5634 ANGLE = 3723.8712 DIHED = 5386.4544 1-4 NB = 1794.0902 1-4 EEL = 24374.6088 VDWAALS = 52440.4615 EELEC = -485364.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 371658.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318004.9223 EKtot = 78229.9886 EPtot = -396234.9108 BOND = 1404.1782 ANGLE = 3710.8629 DIHED = 5412.0844 1-4 NB = 1782.1579 1-4 EEL = 24322.4623 VDWAALS = 52709.8103 EELEC = -485576.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 371659.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318005.8150 EKtot = 78183.6194 EPtot = -396189.4344 BOND = 1400.9211 ANGLE = 3705.1380 DIHED = 5433.0541 1-4 NB = 1780.2086 1-4 EEL = 24345.8760 VDWAALS = 52142.3138 EELEC = -484996.9460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 371660.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318004.8541 EKtot = 78125.4107 EPtot = -396130.2648 BOND = 1450.1449 ANGLE = 3793.6513 DIHED = 5393.4904 1-4 NB = 1772.6827 1-4 EEL = 24361.9414 VDWAALS = 52531.6266 EELEC = -485433.8022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 371661.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318003.8198 EKtot = 78302.0469 EPtot = -396305.8667 BOND = 1421.6001 ANGLE = 3678.0009 DIHED = 5377.0506 1-4 NB = 1796.3933 1-4 EEL = 24474.0114 VDWAALS = 52610.6646 EELEC = -485663.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 371662.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318004.9798 EKtot = 77890.5907 EPtot = -395895.5706 BOND = 1420.2985 ANGLE = 3737.7179 DIHED = 5370.6113 1-4 NB = 1794.2383 1-4 EEL = 24364.6166 VDWAALS = 52671.1122 EELEC = -485254.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 371663.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318005.4404 EKtot = 78335.9706 EPtot = -396341.4110 BOND = 1390.7372 ANGLE = 3770.3184 DIHED = 5457.8631 1-4 NB = 1802.1178 1-4 EEL = 24404.2848 VDWAALS = 52233.9297 EELEC = -485400.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 371664.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318004.8278 EKtot = 78029.6126 EPtot = -396034.4404 BOND = 1409.6550 ANGLE = 3652.3632 DIHED = 5379.9031 1-4 NB = 1825.8170 1-4 EEL = 24471.7659 VDWAALS = 52992.6921 EELEC = -485766.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 371665.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318003.8962 EKtot = 78138.5093 EPtot = -396142.4056 BOND = 1394.8385 ANGLE = 3676.2051 DIHED = 5389.4966 1-4 NB = 1799.5087 1-4 EEL = 24436.0983 VDWAALS = 52408.0682 EELEC = -485246.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 371666.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318004.2209 EKtot = 78025.4097 EPtot = -396029.6305 BOND = 1421.4709 ANGLE = 3684.6702 DIHED = 5390.6098 1-4 NB = 1805.6336 1-4 EEL = 24410.2428 VDWAALS = 52528.9162 EELEC = -485271.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 371667.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318002.7068 EKtot = 77803.8060 EPtot = -395806.5128 BOND = 1353.5133 ANGLE = 3744.8006 DIHED = 5389.5420 1-4 NB = 1781.9991 1-4 EEL = 24388.5200 VDWAALS = 52005.7712 EELEC = -484470.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 371668.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318004.6067 EKtot = 78200.2746 EPtot = -396204.8813 BOND = 1400.9268 ANGLE = 3804.0972 DIHED = 5453.5908 1-4 NB = 1783.7101 1-4 EEL = 24319.2305 VDWAALS = 52397.5914 EELEC = -485364.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 371669.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318006.3251 EKtot = 78277.4533 EPtot = -396283.7784 BOND = 1345.0929 ANGLE = 3769.0295 DIHED = 5393.8001 1-4 NB = 1795.6868 1-4 EEL = 24314.8470 VDWAALS = 52491.3208 EELEC = -485393.5556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 371670.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318005.1667 EKtot = 78381.7404 EPtot = -396386.9071 BOND = 1404.0948 ANGLE = 3720.1676 DIHED = 5386.8325 1-4 NB = 1791.9567 1-4 EEL = 24380.1165 VDWAALS = 52151.9975 EELEC = -485222.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 371671.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318003.2455 EKtot = 78068.7181 EPtot = -396071.9636 BOND = 1385.5716 ANGLE = 3734.1355 DIHED = 5377.9104 1-4 NB = 1788.6685 1-4 EEL = 24407.7035 VDWAALS = 52907.6964 EELEC = -485673.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 371672.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318004.7711 EKtot = 78044.6399 EPtot = -396049.4109 BOND = 1387.0986 ANGLE = 3758.2108 DIHED = 5438.9080 1-4 NB = 1800.3821 1-4 EEL = 24376.8020 VDWAALS = 52750.8199 EELEC = -485561.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 371673.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318004.3769 EKtot = 78061.8948 EPtot = -396066.2717 BOND = 1438.0958 ANGLE = 3641.6551 DIHED = 5410.1977 1-4 NB = 1787.4382 1-4 EEL = 24411.5707 VDWAALS = 52215.4736 EELEC = -484970.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 371674.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318005.4326 EKtot = 78199.4646 EPtot = -396204.8973 BOND = 1416.5213 ANGLE = 3682.4855 DIHED = 5398.3909 1-4 NB = 1823.1290 1-4 EEL = 24431.6646 VDWAALS = 52155.4739 EELEC = -485112.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 371675.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318004.4895 EKtot = 78292.6842 EPtot = -396297.1737 BOND = 1403.0818 ANGLE = 3706.0410 DIHED = 5392.5145 1-4 NB = 1808.4733 1-4 EEL = 24365.7612 VDWAALS = 52222.5700 EELEC = -485195.6155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 371676.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318004.9190 EKtot = 78308.6828 EPtot = -396313.6018 BOND = 1392.3430 ANGLE = 3703.4154 DIHED = 5433.0986 1-4 NB = 1787.2906 1-4 EEL = 24439.2560 VDWAALS = 52559.3244 EELEC = -485628.3298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 371677.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318003.4538 EKtot = 78116.4654 EPtot = -396119.9192 BOND = 1409.3855 ANGLE = 3717.4274 DIHED = 5416.6739 1-4 NB = 1809.7449 1-4 EEL = 24357.7464 VDWAALS = 52741.3734 EELEC = -485572.2707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 371678.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318004.3046 EKtot = 77990.2196 EPtot = -395994.5242 BOND = 1386.5780 ANGLE = 3674.0259 DIHED = 5409.5019 1-4 NB = 1809.7167 1-4 EEL = 24358.7283 VDWAALS = 51852.7036 EELEC = -484485.7786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 371679.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318004.8796 EKtot = 78040.2636 EPtot = -396045.1432 BOND = 1415.5744 ANGLE = 3729.3939 DIHED = 5385.3716 1-4 NB = 1788.4292 1-4 EEL = 24382.8485 VDWAALS = 52454.7987 EELEC = -485201.5595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 371680.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318004.3956 EKtot = 78144.9549 EPtot = -396149.3505 BOND = 1389.2911 ANGLE = 3698.9062 DIHED = 5414.7989 1-4 NB = 1816.8013 1-4 EEL = 24392.1555 VDWAALS = 52152.1546 EELEC = -485013.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 371681.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318004.1280 EKtot = 77996.8248 EPtot = -396000.9528 BOND = 1441.4862 ANGLE = 3676.3441 DIHED = 5423.2197 1-4 NB = 1790.1513 1-4 EEL = 24370.2557 VDWAALS = 52660.8014 EELEC = -485363.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 371682.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318004.7741 EKtot = 78332.4744 EPtot = -396337.2485 BOND = 1479.3258 ANGLE = 3762.4397 DIHED = 5396.5446 1-4 NB = 1813.1049 1-4 EEL = 24322.3064 VDWAALS = 52532.9032 EELEC = -485643.8731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 371683.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318005.6535 EKtot = 78395.6838 EPtot = -396401.3373 BOND = 1414.9529 ANGLE = 3773.3706 DIHED = 5402.5552 1-4 NB = 1792.7692 1-4 EEL = 24288.5056 VDWAALS = 52739.6936 EELEC = -485813.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 371684.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318004.2559 EKtot = 77967.2959 EPtot = -395971.5519 BOND = 1357.8614 ANGLE = 3768.9360 DIHED = 5403.1787 1-4 NB = 1783.9091 1-4 EEL = 24313.3858 VDWAALS = 51996.8517 EELEC = -484595.6746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 371685.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318005.1285 EKtot = 77844.4593 EPtot = -395849.5878 BOND = 1430.2704 ANGLE = 3672.9461 DIHED = 5395.1019 1-4 NB = 1779.2331 1-4 EEL = 24366.9013 VDWAALS = 52020.7856 EELEC = -484514.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 371686.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318004.5813 EKtot = 78214.7111 EPtot = -396219.2924 BOND = 1365.7555 ANGLE = 3693.2435 DIHED = 5409.0700 1-4 NB = 1819.1124 1-4 EEL = 24349.8423 VDWAALS = 52475.7495 EELEC = -485332.0656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 371687.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318003.9627 EKtot = 78002.5138 EPtot = -396006.4766 BOND = 1386.8418 ANGLE = 3692.8934 DIHED = 5407.1542 1-4 NB = 1816.8071 1-4 EEL = 24387.2311 VDWAALS = 51684.5572 EELEC = -484381.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 371688.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318005.2823 EKtot = 78043.9150 EPtot = -396049.1972 BOND = 1358.4336 ANGLE = 3765.8764 DIHED = 5381.2114 1-4 NB = 1772.1381 1-4 EEL = 24354.8980 VDWAALS = 52334.5357 EELEC = -485016.2905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 371689.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318004.5793 EKtot = 78077.5735 EPtot = -396082.1529 BOND = 1366.9494 ANGLE = 3608.1451 DIHED = 5389.9647 1-4 NB = 1826.8140 1-4 EEL = 24396.8176 VDWAALS = 52375.0026 EELEC = -485045.8462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 371690.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318004.9060 EKtot = 78331.6803 EPtot = -396336.5862 BOND = 1408.1046 ANGLE = 3680.6772 DIHED = 5385.5651 1-4 NB = 1764.0222 1-4 EEL = 24369.5816 VDWAALS = 52310.3635 EELEC = -485254.9004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9993E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 371691.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318004.1481 EKtot = 78199.7543 EPtot = -396203.9024 BOND = 1429.6086 ANGLE = 3684.8345 DIHED = 5373.2319 1-4 NB = 1780.6373 1-4 EEL = 24428.8646 VDWAALS = 52242.6449 EELEC = -485143.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 371692.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318003.1979 EKtot = 78293.0887 EPtot = -396296.2866 BOND = 1341.5462 ANGLE = 3701.9095 DIHED = 5376.7333 1-4 NB = 1796.6142 1-4 EEL = 24438.1137 VDWAALS = 52345.6515 EELEC = -485296.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 371693.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318004.6097 EKtot = 78204.0854 EPtot = -396208.6950 BOND = 1406.8444 ANGLE = 3657.1892 DIHED = 5403.0239 1-4 NB = 1805.9946 1-4 EEL = 24416.3831 VDWAALS = 52511.3774 EELEC = -485409.5076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 371694.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318003.0176 EKtot = 77817.0085 EPtot = -395820.0261 BOND = 1430.3161 ANGLE = 3716.9831 DIHED = 5382.6783 1-4 NB = 1786.1623 1-4 EEL = 24320.1788 VDWAALS = 52744.6838 EELEC = -485201.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 371695.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -318005.6985 EKtot = 78557.4271 EPtot = -396563.1256 BOND = 1401.0123 ANGLE = 3625.5896 DIHED = 5413.7785 1-4 NB = 1825.4308 1-4 EEL = 24367.9121 VDWAALS = 52392.9943 EELEC = -485589.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 371696.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318005.6588 EKtot = 78171.3325 EPtot = -396176.9914 BOND = 1406.4970 ANGLE = 3675.7515 DIHED = 5427.4627 1-4 NB = 1787.5095 1-4 EEL = 24333.4765 VDWAALS = 52439.1272 EELEC = -485246.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 371697.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318004.1154 EKtot = 78125.9572 EPtot = -396130.0726 BOND = 1411.9402 ANGLE = 3677.0421 DIHED = 5382.2358 1-4 NB = 1787.1145 1-4 EEL = 24375.0035 VDWAALS = 52657.3142 EELEC = -485420.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 371698.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318005.3473 EKtot = 77986.3454 EPtot = -395991.6927 BOND = 1397.5596 ANGLE = 3675.8715 DIHED = 5402.3005 1-4 NB = 1805.6021 1-4 EEL = 24340.9938 VDWAALS = 51783.4406 EELEC = -484397.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 371699.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318005.8964 EKtot = 78248.5220 EPtot = -396254.4185 BOND = 1410.6911 ANGLE = 3689.1675 DIHED = 5378.8925 1-4 NB = 1798.4542 1-4 EEL = 24369.7746 VDWAALS = 52649.1182 EELEC = -485550.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 371700.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318004.5384 EKtot = 78307.5087 EPtot = -396312.0471 BOND = 1403.4522 ANGLE = 3641.3209 DIHED = 5357.7579 1-4 NB = 1783.6837 1-4 EEL = 24408.3825 VDWAALS = 52203.7650 EELEC = -485110.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 371701.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318004.2091 EKtot = 78219.9305 EPtot = -396224.1396 BOND = 1354.9567 ANGLE = 3696.0890 DIHED = 5429.4241 1-4 NB = 1794.4453 1-4 EEL = 24383.3243 VDWAALS = 52154.2097 EELEC = -485036.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 371702.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318005.9252 EKtot = 78259.8032 EPtot = -396265.7284 BOND = 1344.0070 ANGLE = 3626.9670 DIHED = 5410.5543 1-4 NB = 1794.8584 1-4 EEL = 24389.0205 VDWAALS = 52093.6102 EELEC = -484924.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 371703.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318004.1145 EKtot = 78192.9008 EPtot = -396197.0154 BOND = 1389.9167 ANGLE = 3719.2978 DIHED = 5416.3968 1-4 NB = 1809.0106 1-4 EEL = 24402.2685 VDWAALS = 52584.2226 EELEC = -485518.1283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 371704.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -318004.9511 EKtot = 78564.9799 EPtot = -396569.9310 BOND = 1438.0543 ANGLE = 3653.1683 DIHED = 5405.8423 1-4 NB = 1746.6220 1-4 EEL = 24398.0330 VDWAALS = 52713.6899 EELEC = -485925.3407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 371705.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318004.7007 EKtot = 78387.4648 EPtot = -396392.1655 BOND = 1378.3795 ANGLE = 3695.9692 DIHED = 5441.4797 1-4 NB = 1839.9314 1-4 EEL = 24447.5776 VDWAALS = 52087.9720 EELEC = -485283.4748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 371706.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318006.0480 EKtot = 78088.8064 EPtot = -396094.8544 BOND = 1386.8955 ANGLE = 3608.0902 DIHED = 5415.9896 1-4 NB = 1783.2883 1-4 EEL = 24419.1419 VDWAALS = 52073.5101 EELEC = -484781.7701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 371707.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318005.2478 EKtot = 78088.9168 EPtot = -396094.1646 BOND = 1350.2910 ANGLE = 3703.1532 DIHED = 5394.4052 1-4 NB = 1796.9427 1-4 EEL = 24362.4375 VDWAALS = 52573.3615 EELEC = -485274.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 371708.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -318006.7058 EKtot = 78572.7415 EPtot = -396579.4473 BOND = 1392.2117 ANGLE = 3645.1926 DIHED = 5391.0437 1-4 NB = 1804.2901 1-4 EEL = 24418.7148 VDWAALS = 52206.4354 EELEC = -485437.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 371709.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318006.1626 EKtot = 78300.7539 EPtot = -396306.9165 BOND = 1390.0053 ANGLE = 3654.0400 DIHED = 5407.1126 1-4 NB = 1813.6897 1-4 EEL = 24393.1555 VDWAALS = 52435.4563 EELEC = -485400.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 371710.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318004.8772 EKtot = 78010.1984 EPtot = -396015.0756 BOND = 1409.9234 ANGLE = 3674.3914 DIHED = 5416.4727 1-4 NB = 1781.9088 1-4 EEL = 24400.1951 VDWAALS = 52303.6572 EELEC = -485001.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 371711.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318004.7396 EKtot = 78184.7422 EPtot = -396189.4818 BOND = 1376.3748 ANGLE = 3738.7438 DIHED = 5403.8478 1-4 NB = 1766.2917 1-4 EEL = 24382.8113 VDWAALS = 52194.5163 EELEC = -485052.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 371712.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318006.3659 EKtot = 78530.7666 EPtot = -396537.1326 BOND = 1335.4740 ANGLE = 3628.8786 DIHED = 5408.6934 1-4 NB = 1793.5467 1-4 EEL = 24414.7162 VDWAALS = 52603.6419 EELEC = -485722.0834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 371713.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318004.7817 EKtot = 78150.1348 EPtot = -396154.9165 BOND = 1422.1331 ANGLE = 3651.5658 DIHED = 5426.7183 1-4 NB = 1803.2545 1-4 EEL = 24336.5299 VDWAALS = 52756.1002 EELEC = -485551.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 371714.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318003.4100 EKtot = 78120.2082 EPtot = -396123.6182 BOND = 1387.7144 ANGLE = 3725.7988 DIHED = 5416.6249 1-4 NB = 1797.7178 1-4 EEL = 24418.5123 VDWAALS = 52559.7553 EELEC = -485429.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 371715.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318004.6654 EKtot = 78109.3434 EPtot = -396114.0088 BOND = 1424.4046 ANGLE = 3631.1700 DIHED = 5339.5527 1-4 NB = 1797.5183 1-4 EEL = 24375.6597 VDWAALS = 52138.9136 EELEC = -484821.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 371716.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318005.2026 EKtot = 78057.7987 EPtot = -396063.0012 BOND = 1376.2518 ANGLE = 3672.5385 DIHED = 5378.6092 1-4 NB = 1838.0732 1-4 EEL = 24415.5898 VDWAALS = 51958.5746 EELEC = -484702.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 371717.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318005.5944 EKtot = 78304.8853 EPtot = -396310.4797 BOND = 1379.0651 ANGLE = 3631.9640 DIHED = 5386.5591 1-4 NB = 1815.5793 1-4 EEL = 24401.3338 VDWAALS = 52562.7480 EELEC = -485487.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 371718.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318003.6662 EKtot = 78103.6396 EPtot = -396107.3058 BOND = 1358.8312 ANGLE = 3640.0393 DIHED = 5402.0192 1-4 NB = 1790.1618 1-4 EEL = 24378.8363 VDWAALS = 52282.0954 EELEC = -484959.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 371719.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318004.1612 EKtot = 78344.1113 EPtot = -396348.2725 BOND = 1379.2028 ANGLE = 3729.9630 DIHED = 5397.0836 1-4 NB = 1768.3879 1-4 EEL = 24425.0180 VDWAALS = 52134.4601 EELEC = -485182.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 371720.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318004.8172 EKtot = 78041.1681 EPtot = -396045.9853 BOND = 1339.8093 ANGLE = 3709.2341 DIHED = 5398.8381 1-4 NB = 1775.4292 1-4 EEL = 24440.4543 VDWAALS = 52447.8193 EELEC = -485157.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 371721.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318005.4394 EKtot = 78045.2676 EPtot = -396050.7070 BOND = 1387.1159 ANGLE = 3685.4682 DIHED = 5429.7486 1-4 NB = 1788.8228 1-4 EEL = 24431.6359 VDWAALS = 52301.0720 EELEC = -485074.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 371722.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318004.1146 EKtot = 78010.6727 EPtot = -396014.7873 BOND = 1377.7301 ANGLE = 3708.0113 DIHED = 5458.7760 1-4 NB = 1757.8417 1-4 EEL = 24380.1113 VDWAALS = 52473.4024 EELEC = -485170.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 371723.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318003.2988 EKtot = 78087.2594 EPtot = -396090.5582 BOND = 1371.2182 ANGLE = 3744.8227 DIHED = 5412.1526 1-4 NB = 1776.7713 1-4 EEL = 24290.4124 VDWAALS = 52702.4933 EELEC = -485388.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 371724.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318005.1397 EKtot = 78334.1405 EPtot = -396339.2802 BOND = 1364.4865 ANGLE = 3686.4972 DIHED = 5390.6818 1-4 NB = 1779.3336 1-4 EEL = 24361.5835 VDWAALS = 52255.9004 EELEC = -485177.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 371725.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318004.8655 EKtot = 78054.4940 EPtot = -396059.3595 BOND = 1395.3315 ANGLE = 3631.9287 DIHED = 5392.5901 1-4 NB = 1778.2600 1-4 EEL = 24357.2687 VDWAALS = 51695.9889 EELEC = -484310.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 371726.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318004.0345 EKtot = 78086.6423 EPtot = -396090.6768 BOND = 1381.4494 ANGLE = 3698.3872 DIHED = 5385.7556 1-4 NB = 1780.6587 1-4 EEL = 24389.3688 VDWAALS = 52196.4903 EELEC = -484922.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 371727.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318005.5497 EKtot = 78167.6701 EPtot = -396173.2198 BOND = 1358.2396 ANGLE = 3696.2532 DIHED = 5377.5902 1-4 NB = 1793.2543 1-4 EEL = 24386.5992 VDWAALS = 52068.2103 EELEC = -484853.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 371728.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318004.5246 EKtot = 77898.1440 EPtot = -395902.6685 BOND = 1400.5750 ANGLE = 3705.0460 DIHED = 5390.1918 1-4 NB = 1790.7643 1-4 EEL = 24336.0036 VDWAALS = 52436.7023 EELEC = -484961.9515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 371729.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318004.6997 EKtot = 78398.4183 EPtot = -396403.1180 BOND = 1349.6786 ANGLE = 3725.2831 DIHED = 5412.2637 1-4 NB = 1807.8771 1-4 EEL = 24300.7078 VDWAALS = 52660.8220 EELEC = -485659.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 371730.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318005.6701 EKtot = 78130.9477 EPtot = -396136.6178 BOND = 1369.3118 ANGLE = 3716.6702 DIHED = 5375.5999 1-4 NB = 1776.6058 1-4 EEL = 24406.5484 VDWAALS = 52939.2636 EELEC = -485720.6173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 371731.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318005.4809 EKtot = 78412.8020 EPtot = -396418.2830 BOND = 1381.0622 ANGLE = 3764.9571 DIHED = 5385.3964 1-4 NB = 1773.4601 1-4 EEL = 24380.6959 VDWAALS = 52098.0561 EELEC = -485201.9108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 371732.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318005.8832 EKtot = 78360.2511 EPtot = -396366.1343 BOND = 1391.3882 ANGLE = 3622.5416 DIHED = 5377.1206 1-4 NB = 1797.2912 1-4 EEL = 24390.8536 VDWAALS = 52481.9703 EELEC = -485427.2999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 371733.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318003.1709 EKtot = 77936.5892 EPtot = -395939.7601 BOND = 1422.4040 ANGLE = 3680.8008 DIHED = 5316.6899 1-4 NB = 1833.4502 1-4 EEL = 24359.3023 VDWAALS = 52325.7711 EELEC = -484878.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 371734.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318004.5208 EKtot = 78083.9806 EPtot = -396088.5014 BOND = 1369.6413 ANGLE = 3689.8686 DIHED = 5342.6143 1-4 NB = 1784.0908 1-4 EEL = 24305.6806 VDWAALS = 52579.3669 EELEC = -485159.7639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 371735.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318003.9090 EKtot = 77832.1343 EPtot = -395836.0433 BOND = 1416.0665 ANGLE = 3696.8138 DIHED = 5404.1037 1-4 NB = 1773.5108 1-4 EEL = 24391.3970 VDWAALS = 51886.7445 EELEC = -484404.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 371736.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318004.5128 EKtot = 78125.1636 EPtot = -396129.6764 BOND = 1410.6310 ANGLE = 3708.8411 DIHED = 5426.3305 1-4 NB = 1800.5678 1-4 EEL = 24387.6040 VDWAALS = 52162.3293 EELEC = -485025.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 371737.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318006.9341 EKtot = 78330.6084 EPtot = -396337.5425 BOND = 1413.4402 ANGLE = 3657.2570 DIHED = 5385.8147 1-4 NB = 1798.9022 1-4 EEL = 24483.6043 VDWAALS = 52469.1951 EELEC = -485545.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8735E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 371738.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318005.5706 EKtot = 78240.6212 EPtot = -396246.1918 BOND = 1322.6957 ANGLE = 3690.7543 DIHED = 5468.2534 1-4 NB = 1784.7578 1-4 EEL = 24338.3304 VDWAALS = 52103.1077 EELEC = -484954.0910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 371739.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318005.9144 EKtot = 78143.6959 EPtot = -396149.6103 BOND = 1353.1363 ANGLE = 3721.8567 DIHED = 5393.6112 1-4 NB = 1819.9595 1-4 EEL = 24393.1982 VDWAALS = 52299.0002 EELEC = -485130.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 371740.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318005.3123 EKtot = 78092.4110 EPtot = -396097.7233 BOND = 1378.5322 ANGLE = 3746.5556 DIHED = 5406.1954 1-4 NB = 1799.5025 1-4 EEL = 24431.3137 VDWAALS = 52312.9965 EELEC = -485172.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 371741.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318003.7094 EKtot = 77890.3993 EPtot = -395894.1087 BOND = 1399.5728 ANGLE = 3734.6832 DIHED = 5370.0654 1-4 NB = 1764.9848 1-4 EEL = 24369.6196 VDWAALS = 52352.1390 EELEC = -484885.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 371742.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318004.8743 EKtot = 78306.7985 EPtot = -396311.6728 BOND = 1359.5633 ANGLE = 3717.2904 DIHED = 5385.5147 1-4 NB = 1791.1905 1-4 EEL = 24351.7903 VDWAALS = 52390.3069 EELEC = -485307.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 371743.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318004.5263 EKtot = 78166.2040 EPtot = -396170.7303 BOND = 1418.4155 ANGLE = 3655.3203 DIHED = 5408.7451 1-4 NB = 1797.1130 1-4 EEL = 24405.9764 VDWAALS = 52001.5599 EELEC = -484857.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 371744.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318004.5728 EKtot = 77932.1501 EPtot = -395936.7229 BOND = 1367.8137 ANGLE = 3719.6346 DIHED = 5408.5619 1-4 NB = 1797.4532 1-4 EEL = 24347.8294 VDWAALS = 52010.0480 EELEC = -484588.0638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 371745.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318003.6718 EKtot = 78262.6782 EPtot = -396266.3500 BOND = 1343.0699 ANGLE = 3697.2961 DIHED = 5433.4719 1-4 NB = 1808.0757 1-4 EEL = 24340.0712 VDWAALS = 52424.7914 EELEC = -485313.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 371746.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318003.2185 EKtot = 78369.8321 EPtot = -396373.0506 BOND = 1393.7109 ANGLE = 3730.5276 DIHED = 5428.2209 1-4 NB = 1778.8246 1-4 EEL = 24327.2292 VDWAALS = 52674.1250 EELEC = -485705.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 371747.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318007.8490 EKtot = 78128.2541 EPtot = -396136.1032 BOND = 1400.3868 ANGLE = 3649.3177 DIHED = 5384.6525 1-4 NB = 1787.2401 1-4 EEL = 24447.6405 VDWAALS = 52532.3163 EELEC = -485337.6571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 371748.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318005.0183 EKtot = 77995.9589 EPtot = -396000.9771 BOND = 1420.3514 ANGLE = 3763.2696 DIHED = 5390.6964 1-4 NB = 1775.5369 1-4 EEL = 24330.6513 VDWAALS = 52671.1151 EELEC = -485352.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 371749.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318005.5097 EKtot = 78182.6526 EPtot = -396188.1623 BOND = 1383.4348 ANGLE = 3696.1539 DIHED = 5382.3825 1-4 NB = 1808.6843 1-4 EEL = 24428.3676 VDWAALS = 52333.8028 EELEC = -485220.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 371750.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318004.3695 EKtot = 77923.8699 EPtot = -395928.2394 BOND = 1394.1490 ANGLE = 3681.7156 DIHED = 5392.6243 1-4 NB = 1798.7100 1-4 EEL = 24346.5571 VDWAALS = 51946.8551 EELEC = -484488.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 371751.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318005.3167 EKtot = 78174.6627 EPtot = -396179.9794 BOND = 1391.2315 ANGLE = 3608.4288 DIHED = 5348.3858 1-4 NB = 1792.5795 1-4 EEL = 24404.8987 VDWAALS = 52274.2782 EELEC = -484999.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 371752.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318006.2226 EKtot = 78156.9171 EPtot = -396163.1396 BOND = 1418.8482 ANGLE = 3502.9593 DIHED = 5397.3423 1-4 NB = 1801.4778 1-4 EEL = 24380.8425 VDWAALS = 52219.0059 EELEC = -484883.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7140E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 371753.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318004.6410 EKtot = 78044.8653 EPtot = -396049.5063 BOND = 1377.8772 ANGLE = 3676.4751 DIHED = 5421.4741 1-4 NB = 1752.7580 1-4 EEL = 24398.9929 VDWAALS = 52645.8559 EELEC = -485322.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 371754.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318003.9861 EKtot = 78245.6206 EPtot = -396249.6067 BOND = 1359.7083 ANGLE = 3670.8614 DIHED = 5383.7615 1-4 NB = 1760.3475 1-4 EEL = 24382.5768 VDWAALS = 52278.3573 EELEC = -485085.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 371755.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318004.9888 EKtot = 78212.6275 EPtot = -396217.6162 BOND = 1377.5589 ANGLE = 3698.6408 DIHED = 5421.8673 1-4 NB = 1784.8383 1-4 EEL = 24444.8238 VDWAALS = 52864.9494 EELEC = -485810.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 371756.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318005.6801 EKtot = 78491.8837 EPtot = -396497.5637 BOND = 1447.1531 ANGLE = 3626.7255 DIHED = 5434.1106 1-4 NB = 1780.4723 1-4 EEL = 24412.2093 VDWAALS = 52984.8915 EELEC = -486183.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 371757.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318005.0573 EKtot = 78096.4223 EPtot = -396101.4796 BOND = 1338.7977 ANGLE = 3706.4282 DIHED = 5425.1376 1-4 NB = 1781.3549 1-4 EEL = 24303.6224 VDWAALS = 52746.0823 EELEC = -485402.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 371758.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318004.9091 EKtot = 78306.4875 EPtot = -396311.3966 BOND = 1420.8746 ANGLE = 3691.0019 DIHED = 5455.8246 1-4 NB = 1794.4143 1-4 EEL = 24431.7322 VDWAALS = 52298.9522 EELEC = -485404.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 371759.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318003.4437 EKtot = 78212.0089 EPtot = -396215.4526 BOND = 1425.7060 ANGLE = 3687.0205 DIHED = 5417.5031 1-4 NB = 1783.5834 1-4 EEL = 24406.9928 VDWAALS = 52558.3559 EELEC = -485494.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 371760.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318004.1410 EKtot = 78004.4893 EPtot = -396008.6303 BOND = 1377.7936 ANGLE = 3761.8162 DIHED = 5426.0932 1-4 NB = 1797.1402 1-4 EEL = 24371.8217 VDWAALS = 51995.2311 EELEC = -484738.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 371761.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318004.2605 EKtot = 78339.3292 EPtot = -396343.5897 BOND = 1363.2192 ANGLE = 3826.2663 DIHED = 5351.6421 1-4 NB = 1782.1828 1-4 EEL = 24293.2315 VDWAALS = 52616.8391 EELEC = -485576.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 371762.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318007.5075 EKtot = 78387.5822 EPtot = -396395.0897 BOND = 1379.7547 ANGLE = 3744.8477 DIHED = 5423.3647 1-4 NB = 1792.8643 1-4 EEL = 24361.4337 VDWAALS = 52667.7800 EELEC = -485765.1349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 371763.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318006.0288 EKtot = 78451.6990 EPtot = -396457.7278 BOND = 1366.7948 ANGLE = 3642.3580 DIHED = 5394.4407 1-4 NB = 1800.4515 1-4 EEL = 24399.5550 VDWAALS = 52379.2063 EELEC = -485440.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 371764.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318003.3160 EKtot = 77827.1310 EPtot = -395830.4470 BOND = 1440.4960 ANGLE = 3729.6684 DIHED = 5451.7109 1-4 NB = 1763.9553 1-4 EEL = 24308.2437 VDWAALS = 52147.9897 EELEC = -484672.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 371765.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318004.0249 EKtot = 78227.4690 EPtot = -396231.4939 BOND = 1380.7785 ANGLE = 3737.0383 DIHED = 5390.3946 1-4 NB = 1777.9674 1-4 EEL = 24396.6367 VDWAALS = 52404.5508 EELEC = -485318.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 371766.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -318004.3819 EKtot = 78548.7995 EPtot = -396553.1815 BOND = 1459.8441 ANGLE = 3646.6060 DIHED = 5403.3215 1-4 NB = 1789.6959 1-4 EEL = 24365.7363 VDWAALS = 53325.2512 EELEC = -486543.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 371767.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318005.5243 EKtot = 78107.8609 EPtot = -396113.3852 BOND = 1376.0375 ANGLE = 3755.7824 DIHED = 5418.8004 1-4 NB = 1759.1200 1-4 EEL = 24358.3163 VDWAALS = 52234.4696 EELEC = -485015.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 371768.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318004.5468 EKtot = 78367.6721 EPtot = -396372.2189 BOND = 1437.8597 ANGLE = 3708.9887 DIHED = 5360.2776 1-4 NB = 1784.0438 1-4 EEL = 24383.7917 VDWAALS = 52950.8020 EELEC = -485997.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 371769.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318004.4677 EKtot = 78275.5393 EPtot = -396280.0071 BOND = 1445.3541 ANGLE = 3705.1530 DIHED = 5364.6263 1-4 NB = 1790.3018 1-4 EEL = 24366.4044 VDWAALS = 52383.2691 EELEC = -485335.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 371770.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318004.0768 EKtot = 78039.9681 EPtot = -396044.0449 BOND = 1470.9708 ANGLE = 3701.9453 DIHED = 5444.2348 1-4 NB = 1790.1412 1-4 EEL = 24312.6309 VDWAALS = 52102.2394 EELEC = -484866.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 371771.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318004.7840 EKtot = 78309.2229 EPtot = -396314.0069 BOND = 1408.6300 ANGLE = 3762.8113 DIHED = 5382.0056 1-4 NB = 1781.9046 1-4 EEL = 24335.9709 VDWAALS = 52714.6009 EELEC = -485699.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 371772.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318003.6629 EKtot = 78022.7463 EPtot = -396026.4092 BOND = 1430.9192 ANGLE = 3682.6972 DIHED = 5399.5626 1-4 NB = 1788.4025 1-4 EEL = 24403.6643 VDWAALS = 52910.6022 EELEC = -485642.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 371773.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318003.9530 EKtot = 78122.7555 EPtot = -396126.7085 BOND = 1440.4542 ANGLE = 3764.7215 DIHED = 5398.1760 1-4 NB = 1810.6603 1-4 EEL = 24409.8573 VDWAALS = 52273.7075 EELEC = -485224.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 371774.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318004.1685 EKtot = 78095.7213 EPtot = -396099.8899 BOND = 1431.2400 ANGLE = 3737.1920 DIHED = 5382.3104 1-4 NB = 1816.5140 1-4 EEL = 24363.1426 VDWAALS = 52487.1648 EELEC = -485317.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 371775.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318003.4378 EKtot = 78139.1632 EPtot = -396142.6010 BOND = 1401.6911 ANGLE = 3732.3820 DIHED = 5416.2982 1-4 NB = 1776.2725 1-4 EEL = 24435.5380 VDWAALS = 52881.8271 EELEC = -485786.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 371776.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318004.4331 EKtot = 78065.2086 EPtot = -396069.6418 BOND = 1417.2545 ANGLE = 3713.0101 DIHED = 5359.4686 1-4 NB = 1809.0562 1-4 EEL = 24482.4501 VDWAALS = 52620.3331 EELEC = -485471.2143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 371777.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318004.5213 EKtot = 78003.1319 EPtot = -396007.6532 BOND = 1385.9464 ANGLE = 3632.2479 DIHED = 5407.8601 1-4 NB = 1794.2848 1-4 EEL = 24423.6038 VDWAALS = 51935.6123 EELEC = -484587.2084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 371778.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318004.6918 EKtot = 78358.1493 EPtot = -396362.8411 BOND = 1415.1670 ANGLE = 3666.8842 DIHED = 5402.5094 1-4 NB = 1799.6926 1-4 EEL = 24406.5644 VDWAALS = 52747.8823 EELEC = -485801.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 371779.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318001.8687 EKtot = 78169.2882 EPtot = -396171.1569 BOND = 1407.4560 ANGLE = 3744.5312 DIHED = 5408.8406 1-4 NB = 1795.1508 1-4 EEL = 24352.5177 VDWAALS = 52243.0260 EELEC = -485122.6792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 371780.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318004.3375 EKtot = 78050.1556 EPtot = -396054.4932 BOND = 1384.3363 ANGLE = 3745.4388 DIHED = 5430.3136 1-4 NB = 1762.7857 1-4 EEL = 24368.0449 VDWAALS = 52489.7678 EELEC = -485235.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7374E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 371781.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318003.5132 EKtot = 77902.2228 EPtot = -395905.7360 BOND = 1365.1902 ANGLE = 3694.8731 DIHED = 5395.1134 1-4 NB = 1787.7882 1-4 EEL = 24440.9725 VDWAALS = 52533.9293 EELEC = -485123.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 371782.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318005.5982 EKtot = 78172.1778 EPtot = -396177.7760 BOND = 1403.7259 ANGLE = 3744.6576 DIHED = 5424.3554 1-4 NB = 1781.2105 1-4 EEL = 24377.7021 VDWAALS = 52198.7830 EELEC = -485108.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 371783.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -318005.4422 EKtot = 78574.2802 EPtot = -396579.7225 BOND = 1405.3727 ANGLE = 3719.7773 DIHED = 5405.6700 1-4 NB = 1784.3446 1-4 EEL = 24417.9600 VDWAALS = 52453.4275 EELEC = -485766.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7555E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 371784.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318004.5778 EKtot = 78006.0666 EPtot = -396010.6444 BOND = 1388.3238 ANGLE = 3709.6661 DIHED = 5415.0344 1-4 NB = 1786.6458 1-4 EEL = 24464.0755 VDWAALS = 52054.1971 EELEC = -484828.5870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 371785.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -318004.0315 EKtot = 78585.8284 EPtot = -396589.8600 BOND = 1408.0527 ANGLE = 3729.7387 DIHED = 5376.1900 1-4 NB = 1755.1973 1-4 EEL = 24358.9947 VDWAALS = 53043.1139 EELEC = -486261.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 371786.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318004.8023 EKtot = 78203.5000 EPtot = -396208.3023 BOND = 1389.4002 ANGLE = 3754.7213 DIHED = 5396.8182 1-4 NB = 1827.9467 1-4 EEL = 24426.4722 VDWAALS = 52730.7193 EELEC = -485734.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 371787.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318005.0100 EKtot = 78229.0514 EPtot = -396234.0614 BOND = 1425.6027 ANGLE = 3708.3305 DIHED = 5395.4753 1-4 NB = 1787.6369 1-4 EEL = 24304.7925 VDWAALS = 52405.7902 EELEC = -485261.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 371788.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318005.7109 EKtot = 78311.4945 EPtot = -396317.2054 BOND = 1401.6612 ANGLE = 3798.4003 DIHED = 5398.0868 1-4 NB = 1802.1337 1-4 EEL = 24408.4916 VDWAALS = 52242.5259 EELEC = -485368.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 371789.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318004.7232 EKtot = 78303.0775 EPtot = -396307.8007 BOND = 1379.0925 ANGLE = 3746.7906 DIHED = 5461.2599 1-4 NB = 1800.5581 1-4 EEL = 24438.8622 VDWAALS = 52267.7845 EELEC = -485402.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 371790.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318003.5117 EKtot = 78302.8911 EPtot = -396306.4028 BOND = 1398.8659 ANGLE = 3762.4959 DIHED = 5435.7086 1-4 NB = 1805.1267 1-4 EEL = 24359.5501 VDWAALS = 52241.0567 EELEC = -485309.2068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 371791.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318005.8515 EKtot = 78537.6384 EPtot = -396543.4899 BOND = 1409.9036 ANGLE = 3755.9251 DIHED = 5417.9085 1-4 NB = 1802.3957 1-4 EEL = 24358.4021 VDWAALS = 52608.0653 EELEC = -485896.0902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 371792.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318003.7733 EKtot = 78142.8418 EPtot = -396146.6151 BOND = 1413.4485 ANGLE = 3781.0623 DIHED = 5380.6461 1-4 NB = 1769.5851 1-4 EEL = 24423.9337 VDWAALS = 52203.7004 EELEC = -485118.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 371793.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318004.8554 EKtot = 78325.0549 EPtot = -396329.9104 BOND = 1394.2953 ANGLE = 3607.9039 DIHED = 5426.8402 1-4 NB = 1823.5388 1-4 EEL = 24416.2145 VDWAALS = 52211.0966 EELEC = -485209.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 371794.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318005.6497 EKtot = 78200.6548 EPtot = -396206.3046 BOND = 1375.2312 ANGLE = 3787.2846 DIHED = 5394.1944 1-4 NB = 1790.7033 1-4 EEL = 24333.9798 VDWAALS = 52591.4003 EELEC = -485479.0983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 371795.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318003.1383 EKtot = 78218.0579 EPtot = -396221.1962 BOND = 1467.9611 ANGLE = 3724.8223 DIHED = 5390.6246 1-4 NB = 1769.5069 1-4 EEL = 24407.9769 VDWAALS = 52351.6666 EELEC = -485333.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 371796.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318003.2055 EKtot = 77936.1325 EPtot = -395939.3379 BOND = 1416.7321 ANGLE = 3668.3358 DIHED = 5399.7879 1-4 NB = 1801.3798 1-4 EEL = 24350.5625 VDWAALS = 51955.9465 EELEC = -484532.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 371797.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318003.7993 EKtot = 78337.6693 EPtot = -396341.4685 BOND = 1407.1641 ANGLE = 3680.0168 DIHED = 5375.3661 1-4 NB = 1801.0962 1-4 EEL = 24335.1232 VDWAALS = 52117.2037 EELEC = -485057.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7377E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 371798.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318003.8384 EKtot = 78185.2358 EPtot = -396189.0741 BOND = 1428.1706 ANGLE = 3685.6107 DIHED = 5448.5436 1-4 NB = 1782.1208 1-4 EEL = 24376.2531 VDWAALS = 52193.0399 EELEC = -485102.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 371799.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318003.2872 EKtot = 78219.1498 EPtot = -396222.4370 BOND = 1369.6499 ANGLE = 3718.7754 DIHED = 5366.6067 1-4 NB = 1799.6245 1-4 EEL = 24425.0362 VDWAALS = 52350.1117 EELEC = -485252.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 371800.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318004.0025 EKtot = 78060.6707 EPtot = -396064.6732 BOND = 1430.0931 ANGLE = 3666.4361 DIHED = 5373.7784 1-4 NB = 1792.1548 1-4 EEL = 24350.9155 VDWAALS = 52645.1181 EELEC = -485323.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 371800.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318005.4652 EKtot = 78145.3658 EPtot = -396150.8310 BOND = 1393.8778 ANGLE = 3702.4027 DIHED = 5391.5330 1-4 NB = 1794.6369 1-4 EEL = 24351.1623 VDWAALS = 52419.0199 EELEC = -485203.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7877E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 371800.000 TEMP(K) = 0.67 PRESS = 0.0 Etot = 1.1213 EKtot = 174.3280 EPtot = 174.6515 BOND = 30.5648 ANGLE = 45.1881 DIHED = 25.8109 1-4 NB = 17.9437 1-4 EEL = 45.4296 VDWAALS = 291.8164 EELEC = 360.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.2004 Ewald error estimate: 0.4551E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9866.08 32.40 | Nonbond 19862.39 65.22 | Bond 3.88 0.01 | Angle 29.18 0.10 | Dihedral 114.55 0.38 | Shake 160.91 0.53 | RunMD 414.68 1.36 | Other 1.17 0.00 | ------------------------------ | Total 30452.84 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 892.37 2.93 | Build List 917.72 3.01 | --------------------------------- | Total 1810.09 5.94 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11351.46 37.28 | Exclude Masked 243.95 0.80 | Other 1215.92 3.99 | --------------------------------- | Total 12811.34 42.07 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 354.81 1.17 | Grid Charges 291.41 0.96 | Scalar Sum 1308.56 4.30 | Gradient Sum 464.41 1.53 | FFT 2765.79 9.08 | --------------------------------- | Total 5184.99 17.03 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.22 0.15 | Image Reassign 9.16 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 55.46 0.18 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 31953.23 seconds | Master Total CPU time: 31954.24 seconds 8.88 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 32082 seconds | Master Total wall time: 32083 seconds 8.91 hours