------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 09/14/2008 at 18:39:14 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod112.out | INPCRD: 123_1SVT_chainA_apo_prod111.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod112.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod112.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 =110800.000 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 3924047 | Nonbonded Pairs Initial Allocation: 644988 | Running AMBER/MPI version on 156 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) = 110801.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318244.2763 EKtot = 77948.8683 EPtot = -396193.1446 BOND = 1395.1876 ANGLE = 3756.4254 DIHED = 5413.3959 1-4 NB = 1751.1132 1-4 EEL = 24318.1844 VDWAALS = 52366.3587 EELEC = -485193.8097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 110802.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318244.4635 EKtot = 78177.9189 EPtot = -396422.3825 BOND = 1421.3964 ANGLE = 3695.2553 DIHED = 5420.1525 1-4 NB = 1777.7390 1-4 EEL = 24356.7506 VDWAALS = 52812.3119 EELEC = -485905.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 110803.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318244.8505 EKtot = 78019.5534 EPtot = -396264.4039 BOND = 1407.1351 ANGLE = 3733.6959 DIHED = 5348.4132 1-4 NB = 1808.0810 1-4 EEL = 24354.0425 VDWAALS = 52413.9004 EELEC = -485329.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 110804.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318245.0549 EKtot = 77912.2889 EPtot = -396157.3437 BOND = 1439.0975 ANGLE = 3684.9476 DIHED = 5367.6790 1-4 NB = 1801.4984 1-4 EEL = 24317.3882 VDWAALS = 53084.4173 EELEC = -485852.3719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 110805.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318244.9138 EKtot = 78266.0892 EPtot = -396511.0030 BOND = 1374.9709 ANGLE = 3713.8482 DIHED = 5406.7773 1-4 NB = 1757.5263 1-4 EEL = 24304.3165 VDWAALS = 52022.0334 EELEC = -485090.4755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 110806.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318244.9793 EKtot = 77938.0617 EPtot = -396183.0410 BOND = 1399.6946 ANGLE = 3682.4569 DIHED = 5390.0752 1-4 NB = 1760.8643 1-4 EEL = 24338.9748 VDWAALS = 52595.3458 EELEC = -485350.4526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 110807.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318243.4547 EKtot = 77978.9781 EPtot = -396222.4329 BOND = 1356.8873 ANGLE = 3646.0959 DIHED = 5354.8449 1-4 NB = 1814.0982 1-4 EEL = 24369.4213 VDWAALS = 52571.1475 EELEC = -485334.9280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 110808.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318243.9895 EKtot = 78159.2661 EPtot = -396403.2555 BOND = 1424.0431 ANGLE = 3690.9336 DIHED = 5391.8912 1-4 NB = 1803.8957 1-4 EEL = 24333.9126 VDWAALS = 52391.6835 EELEC = -485439.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 110809.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318245.5797 EKtot = 78331.9694 EPtot = -396577.5491 BOND = 1372.4706 ANGLE = 3699.0009 DIHED = 5413.3473 1-4 NB = 1808.2545 1-4 EEL = 24320.8258 VDWAALS = 52730.2580 EELEC = -485921.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 110810.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318245.1021 EKtot = 78274.6204 EPtot = -396519.7225 BOND = 1402.3355 ANGLE = 3697.9656 DIHED = 5377.0697 1-4 NB = 1769.9226 1-4 EEL = 24340.2733 VDWAALS = 53048.2069 EELEC = -486155.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 110811.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318244.9695 EKtot = 77876.3837 EPtot = -396121.3532 BOND = 1355.9780 ANGLE = 3674.0179 DIHED = 5366.3063 1-4 NB = 1781.8670 1-4 EEL = 24359.2969 VDWAALS = 52667.4050 EELEC = -485326.2243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 110812.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318243.2298 EKtot = 77903.3234 EPtot = -396146.5532 BOND = 1394.6664 ANGLE = 3732.0757 DIHED = 5392.4876 1-4 NB = 1786.9738 1-4 EEL = 24336.8229 VDWAALS = 52368.7935 EELEC = -485158.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 110813.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318243.3140 EKtot = 78033.5087 EPtot = -396276.8227 BOND = 1376.7646 ANGLE = 3704.6315 DIHED = 5419.1363 1-4 NB = 1779.2353 1-4 EEL = 24401.4374 VDWAALS = 52566.3111 EELEC = -485524.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 110814.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318244.1091 EKtot = 78014.5323 EPtot = -396258.6414 BOND = 1367.4741 ANGLE = 3739.5590 DIHED = 5419.4150 1-4 NB = 1806.3360 1-4 EEL = 24390.1332 VDWAALS = 52694.1064 EELEC = -485675.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 110815.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318244.7371 EKtot = 77966.0266 EPtot = -396210.7636 BOND = 1440.9549 ANGLE = 3658.9476 DIHED = 5360.9652 1-4 NB = 1780.4808 1-4 EEL = 24280.3082 VDWAALS = 52350.9852 EELEC = -485083.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 110816.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318245.7261 EKtot = 78104.6567 EPtot = -396350.3828 BOND = 1361.2673 ANGLE = 3749.5927 DIHED = 5406.0397 1-4 NB = 1799.4801 1-4 EEL = 24372.2519 VDWAALS = 52821.6032 EELEC = -485860.6176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 110817.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318245.4271 EKtot = 78158.4073 EPtot = -396403.8344 BOND = 1348.9639 ANGLE = 3720.6079 DIHED = 5371.5338 1-4 NB = 1810.9372 1-4 EEL = 24327.4391 VDWAALS = 52639.7436 EELEC = -485623.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 110818.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318244.7833 EKtot = 78240.5410 EPtot = -396485.3243 BOND = 1386.2975 ANGLE = 3674.6983 DIHED = 5465.8600 1-4 NB = 1784.9929 1-4 EEL = 24337.8884 VDWAALS = 52176.1875 EELEC = -485311.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5883E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 110819.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318243.5905 EKtot = 78099.9616 EPtot = -396343.5522 BOND = 1418.0255 ANGLE = 3716.1502 DIHED = 5447.7930 1-4 NB = 1763.1471 1-4 EEL = 24341.1996 VDWAALS = 52193.4661 EELEC = -485223.3337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 110820.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318245.1741 EKtot = 77901.0229 EPtot = -396146.1971 BOND = 1364.0387 ANGLE = 3719.6033 DIHED = 5420.7407 1-4 NB = 1793.8762 1-4 EEL = 24345.9507 VDWAALS = 52020.5102 EELEC = -484810.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 110821.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318245.7819 EKtot = 77861.3319 EPtot = -396107.1138 BOND = 1383.9501 ANGLE = 3724.9558 DIHED = 5424.4757 1-4 NB = 1783.4957 1-4 EEL = 24373.4942 VDWAALS = 52758.8953 EELEC = -485556.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 110822.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318245.6905 EKtot = 78003.0455 EPtot = -396248.7360 BOND = 1394.0776 ANGLE = 3642.6069 DIHED = 5433.3873 1-4 NB = 1790.7847 1-4 EEL = 24342.6412 VDWAALS = 52074.2696 EELEC = -484926.5035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 110823.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318245.2385 EKtot = 77930.9552 EPtot = -396176.1937 BOND = 1433.7668 ANGLE = 3834.6015 DIHED = 5400.9476 1-4 NB = 1781.1104 1-4 EEL = 24291.4212 VDWAALS = 53014.8606 EELEC = -485932.9018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 110824.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318246.6133 EKtot = 78031.6193 EPtot = -396278.2326 BOND = 1389.9019 ANGLE = 3735.5125 DIHED = 5410.3076 1-4 NB = 1790.2893 1-4 EEL = 24364.8809 VDWAALS = 51976.4761 EELEC = -484945.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 110825.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318245.9742 EKtot = 78223.3442 EPtot = -396469.3184 BOND = 1433.0008 ANGLE = 3692.8559 DIHED = 5395.1084 1-4 NB = 1781.2130 1-4 EEL = 24342.1345 VDWAALS = 52201.0764 EELEC = -485314.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 110826.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318244.2861 EKtot = 78036.7171 EPtot = -396281.0032 BOND = 1434.8078 ANGLE = 3700.4376 DIHED = 5388.8059 1-4 NB = 1794.6580 1-4 EEL = 24256.5134 VDWAALS = 52435.7972 EELEC = -485292.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 110827.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318243.8778 EKtot = 78247.0720 EPtot = -396490.9499 BOND = 1392.1788 ANGLE = 3727.7997 DIHED = 5375.5357 1-4 NB = 1785.3878 1-4 EEL = 24402.5115 VDWAALS = 52577.1975 EELEC = -485751.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 110828.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318243.3345 EKtot = 78153.6284 EPtot = -396396.9629 BOND = 1452.9709 ANGLE = 3669.8243 DIHED = 5374.0372 1-4 NB = 1797.1617 1-4 EEL = 24313.6615 VDWAALS = 52572.6503 EELEC = -485577.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 110829.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318244.3571 EKtot = 78280.1303 EPtot = -396524.4875 BOND = 1369.5661 ANGLE = 3729.2172 DIHED = 5444.7454 1-4 NB = 1807.1868 1-4 EEL = 24309.6919 VDWAALS = 52115.8955 EELEC = -485300.7904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 110830.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318243.8675 EKtot = 78053.9097 EPtot = -396297.7772 BOND = 1377.3409 ANGLE = 3653.8449 DIHED = 5434.7654 1-4 NB = 1806.6862 1-4 EEL = 24283.4167 VDWAALS = 52409.5715 EELEC = -485263.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 110831.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318244.4016 EKtot = 78039.7183 EPtot = -396284.1199 BOND = 1399.1459 ANGLE = 3695.0329 DIHED = 5377.9147 1-4 NB = 1796.7033 1-4 EEL = 24360.7054 VDWAALS = 52298.0453 EELEC = -485211.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 110832.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318246.9437 EKtot = 78162.7721 EPtot = -396409.7158 BOND = 1370.1501 ANGLE = 3643.4746 DIHED = 5400.6089 1-4 NB = 1820.8205 1-4 EEL = 24403.3016 VDWAALS = 52614.1098 EELEC = -485662.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 110833.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318245.2382 EKtot = 78275.1865 EPtot = -396520.4247 BOND = 1375.7103 ANGLE = 3668.3844 DIHED = 5397.9459 1-4 NB = 1789.4165 1-4 EEL = 24368.9836 VDWAALS = 52463.6279 EELEC = -485584.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 110834.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318244.5383 EKtot = 78058.0511 EPtot = -396302.5893 BOND = 1377.5231 ANGLE = 3694.4215 DIHED = 5411.7511 1-4 NB = 1767.6159 1-4 EEL = 24392.5766 VDWAALS = 52579.3717 EELEC = -485525.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 110835.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318243.8229 EKtot = 77859.7496 EPtot = -396103.5725 BOND = 1437.0162 ANGLE = 3642.3962 DIHED = 5388.4538 1-4 NB = 1773.8340 1-4 EEL = 24269.8571 VDWAALS = 52308.6841 EELEC = -484923.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 110836.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318244.5110 EKtot = 78323.8924 EPtot = -396568.4034 BOND = 1387.5234 ANGLE = 3634.8745 DIHED = 5390.4154 1-4 NB = 1795.6666 1-4 EEL = 24346.6898 VDWAALS = 52971.4526 EELEC = -486095.0256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 110837.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318244.4229 EKtot = 77825.1656 EPtot = -396069.5885 BOND = 1402.7881 ANGLE = 3668.1300 DIHED = 5392.8620 1-4 NB = 1773.1410 1-4 EEL = 24394.9884 VDWAALS = 52807.1540 EELEC = -485508.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 110838.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318245.8326 EKtot = 78201.5846 EPtot = -396447.4172 BOND = 1360.1801 ANGLE = 3581.0091 DIHED = 5386.7118 1-4 NB = 1797.6458 1-4 EEL = 24388.3117 VDWAALS = 52165.5850 EELEC = -485126.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 110839.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318242.9742 EKtot = 77718.2875 EPtot = -395961.2617 BOND = 1407.6579 ANGLE = 3703.5571 DIHED = 5393.9494 1-4 NB = 1791.6120 1-4 EEL = 24388.1057 VDWAALS = 52620.4691 EELEC = -485266.6128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 110840.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318245.2079 EKtot = 78277.2378 EPtot = -396522.4457 BOND = 1377.3362 ANGLE = 3697.0055 DIHED = 5431.1726 1-4 NB = 1812.6201 1-4 EEL = 24374.9716 VDWAALS = 52444.9984 EELEC = -485660.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 110841.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318244.9519 EKtot = 78024.0449 EPtot = -396268.9968 BOND = 1367.5050 ANGLE = 3757.2268 DIHED = 5412.8233 1-4 NB = 1782.8176 1-4 EEL = 24294.7287 VDWAALS = 51895.4310 EELEC = -484779.5292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 110842.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318244.7218 EKtot = 78195.2215 EPtot = -396439.9432 BOND = 1367.5417 ANGLE = 3718.3318 DIHED = 5410.0037 1-4 NB = 1771.6171 1-4 EEL = 24315.7641 VDWAALS = 53088.2693 EELEC = -486111.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 110843.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318245.6706 EKtot = 78046.1793 EPtot = -396291.8499 BOND = 1366.2579 ANGLE = 3773.7054 DIHED = 5409.5456 1-4 NB = 1800.4854 1-4 EEL = 24361.8820 VDWAALS = 52789.3158 EELEC = -485793.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 110844.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318245.0458 EKtot = 78319.6828 EPtot = -396564.7286 BOND = 1417.5735 ANGLE = 3673.5171 DIHED = 5390.0948 1-4 NB = 1809.2221 1-4 EEL = 24327.9386 VDWAALS = 52176.5132 EELEC = -485359.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 110845.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318246.1850 EKtot = 78112.3235 EPtot = -396358.5085 BOND = 1388.9917 ANGLE = 3714.9147 DIHED = 5443.0380 1-4 NB = 1797.5584 1-4 EEL = 24355.3327 VDWAALS = 52387.1002 EELEC = -485445.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8947E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 110846.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318245.3881 EKtot = 78145.5153 EPtot = -396390.9034 BOND = 1426.4677 ANGLE = 3579.0099 DIHED = 5405.7010 1-4 NB = 1763.7881 1-4 EEL = 24300.3180 VDWAALS = 52394.6573 EELEC = -485260.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 110847.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318244.8047 EKtot = 77883.1465 EPtot = -396127.9512 BOND = 1393.6456 ANGLE = 3659.4670 DIHED = 5362.2767 1-4 NB = 1783.5628 1-4 EEL = 24375.9692 VDWAALS = 52585.2873 EELEC = -485288.1597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 110848.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318245.0487 EKtot = 78105.6310 EPtot = -396350.6797 BOND = 1411.8546 ANGLE = 3644.4000 DIHED = 5396.0840 1-4 NB = 1786.1936 1-4 EEL = 24320.7243 VDWAALS = 52059.0586 EELEC = -484968.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 110849.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318244.4550 EKtot = 77817.3544 EPtot = -396061.8094 BOND = 1374.1117 ANGLE = 3705.5307 DIHED = 5379.5694 1-4 NB = 1786.7911 1-4 EEL = 24363.7250 VDWAALS = 52359.9786 EELEC = -485031.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 110850.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318244.9303 EKtot = 77957.4338 EPtot = -396202.3641 BOND = 1420.6125 ANGLE = 3734.1039 DIHED = 5400.7317 1-4 NB = 1788.3619 1-4 EEL = 24354.2792 VDWAALS = 52800.3760 EELEC = -485700.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 110851.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318243.9081 EKtot = 78068.2317 EPtot = -396312.1398 BOND = 1400.6745 ANGLE = 3759.4204 DIHED = 5374.4559 1-4 NB = 1810.4478 1-4 EEL = 24376.2048 VDWAALS = 52871.4689 EELEC = -485904.8120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 110852.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318244.9621 EKtot = 77932.8884 EPtot = -396177.8505 BOND = 1394.6712 ANGLE = 3765.4193 DIHED = 5417.9004 1-4 NB = 1802.3940 1-4 EEL = 24370.3307 VDWAALS = 52445.4837 EELEC = -485374.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 110853.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318243.5286 EKtot = 78025.3828 EPtot = -396268.9114 BOND = 1417.8989 ANGLE = 3821.0543 DIHED = 5393.4419 1-4 NB = 1784.3102 1-4 EEL = 24306.0672 VDWAALS = 51993.1930 EELEC = -484984.8770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 110854.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318244.4718 EKtot = 78144.0136 EPtot = -396388.4854 BOND = 1429.6190 ANGLE = 3675.1186 DIHED = 5355.8227 1-4 NB = 1804.5559 1-4 EEL = 24339.1865 VDWAALS = 52379.7085 EELEC = -485372.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 110855.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318247.2897 EKtot = 78305.1572 EPtot = -396552.4468 BOND = 1347.4981 ANGLE = 3722.3383 DIHED = 5373.4501 1-4 NB = 1830.0691 1-4 EEL = 24350.0044 VDWAALS = 52302.0852 EELEC = -485477.8920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 110856.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318245.0209 EKtot = 78142.0225 EPtot = -396387.0434 BOND = 1358.8096 ANGLE = 3609.2434 DIHED = 5365.3976 1-4 NB = 1795.0300 1-4 EEL = 24348.8341 VDWAALS = 52673.4930 EELEC = -485537.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 110857.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318245.0638 EKtot = 77881.6327 EPtot = -396126.6965 BOND = 1351.5058 ANGLE = 3724.7642 DIHED = 5387.9411 1-4 NB = 1798.1777 1-4 EEL = 24365.9561 VDWAALS = 52831.4900 EELEC = -485586.5314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 110858.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318245.7705 EKtot = 78170.9588 EPtot = -396416.7293 BOND = 1355.2427 ANGLE = 3670.2858 DIHED = 5362.4833 1-4 NB = 1780.6903 1-4 EEL = 24360.5973 VDWAALS = 53084.7871 EELEC = -486030.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 110859.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318245.4810 EKtot = 77961.7866 EPtot = -396207.2676 BOND = 1376.5310 ANGLE = 3684.1949 DIHED = 5369.3300 1-4 NB = 1790.5757 1-4 EEL = 24308.7852 VDWAALS = 52570.6960 EELEC = -485307.3804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 110860.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318244.0206 EKtot = 78239.5127 EPtot = -396483.5333 BOND = 1409.0851 ANGLE = 3627.3488 DIHED = 5369.9370 1-4 NB = 1779.0013 1-4 EEL = 24342.6936 VDWAALS = 52409.0811 EELEC = -485420.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 110861.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318245.5687 EKtot = 78243.7116 EPtot = -396489.2804 BOND = 1395.4696 ANGLE = 3646.2271 DIHED = 5411.0862 1-4 NB = 1783.5290 1-4 EEL = 24343.2014 VDWAALS = 52853.7949 EELEC = -485922.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9951E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 110862.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318243.3751 EKtot = 77784.9140 EPtot = -396028.2891 BOND = 1359.0737 ANGLE = 3744.2759 DIHED = 5392.6564 1-4 NB = 1780.1057 1-4 EEL = 24336.9861 VDWAALS = 52065.0746 EELEC = -484706.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 110863.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318244.5989 EKtot = 77945.4393 EPtot = -396190.0382 BOND = 1354.0901 ANGLE = 3711.7273 DIHED = 5386.7543 1-4 NB = 1798.2619 1-4 EEL = 24349.4753 VDWAALS = 52660.4149 EELEC = -485450.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5486E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 110864.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318245.1921 EKtot = 78268.9254 EPtot = -396514.1175 BOND = 1318.3591 ANGLE = 3679.9743 DIHED = 5421.1492 1-4 NB = 1810.7698 1-4 EEL = 24376.1061 VDWAALS = 52448.0272 EELEC = -485568.5032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 110865.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318245.5914 EKtot = 78200.9328 EPtot = -396446.5243 BOND = 1347.2345 ANGLE = 3632.4763 DIHED = 5388.6147 1-4 NB = 1816.9563 1-4 EEL = 24357.4894 VDWAALS = 52138.6341 EELEC = -485127.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 110866.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318247.3586 EKtot = 78061.3168 EPtot = -396308.6754 BOND = 1316.2234 ANGLE = 3679.3655 DIHED = 5408.5855 1-4 NB = 1793.6116 1-4 EEL = 24310.9197 VDWAALS = 52429.6757 EELEC = -485247.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 110867.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318244.4767 EKtot = 78296.5244 EPtot = -396541.0011 BOND = 1351.6194 ANGLE = 3805.5304 DIHED = 5402.3601 1-4 NB = 1792.4647 1-4 EEL = 24364.0039 VDWAALS = 52851.9674 EELEC = -486108.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 110868.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318244.4213 EKtot = 78184.5699 EPtot = -396428.9912 BOND = 1374.1832 ANGLE = 3748.2059 DIHED = 5397.5150 1-4 NB = 1797.5444 1-4 EEL = 24349.7870 VDWAALS = 52581.8743 EELEC = -485678.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 110869.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318244.1507 EKtot = 78103.9842 EPtot = -396348.1349 BOND = 1443.6858 ANGLE = 3697.2817 DIHED = 5405.5418 1-4 NB = 1771.5609 1-4 EEL = 24352.7643 VDWAALS = 52682.7358 EELEC = -485701.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 110870.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318244.8757 EKtot = 78121.7169 EPtot = -396366.5925 BOND = 1353.9821 ANGLE = 3750.8057 DIHED = 5378.2997 1-4 NB = 1784.2232 1-4 EEL = 24340.4064 VDWAALS = 52719.8307 EELEC = -485694.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 110871.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318243.7188 EKtot = 78101.5790 EPtot = -396345.2978 BOND = 1388.2714 ANGLE = 3678.1391 DIHED = 5413.7042 1-4 NB = 1798.5758 1-4 EEL = 24382.3911 VDWAALS = 52389.3673 EELEC = -485395.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 110872.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318245.9435 EKtot = 78432.8398 EPtot = -396678.7833 BOND = 1395.9135 ANGLE = 3705.9600 DIHED = 5414.4202 1-4 NB = 1769.1050 1-4 EEL = 24310.9842 VDWAALS = 52055.1708 EELEC = -485330.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 110873.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318246.1506 EKtot = 78283.3955 EPtot = -396529.5461 BOND = 1395.9435 ANGLE = 3664.3936 DIHED = 5412.8382 1-4 NB = 1789.6038 1-4 EEL = 24397.2510 VDWAALS = 51963.4107 EELEC = -485152.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 110874.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318245.7979 EKtot = 78118.2243 EPtot = -396364.0222 BOND = 1431.1353 ANGLE = 3704.9615 DIHED = 5413.5759 1-4 NB = 1778.4413 1-4 EEL = 24296.5934 VDWAALS = 52395.1915 EELEC = -485383.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 110875.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318244.6922 EKtot = 78025.5094 EPtot = -396270.2015 BOND = 1415.6385 ANGLE = 3694.5000 DIHED = 5403.9882 1-4 NB = 1800.6297 1-4 EEL = 24369.1707 VDWAALS = 53001.5847 EELEC = -485955.7134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 110876.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318244.0982 EKtot = 77952.2533 EPtot = -396196.3515 BOND = 1455.6022 ANGLE = 3677.2676 DIHED = 5419.3091 1-4 NB = 1775.0469 1-4 EEL = 24328.6585 VDWAALS = 51407.8635 EELEC = -484260.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 110877.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318245.4619 EKtot = 78241.5182 EPtot = -396486.9801 BOND = 1381.9847 ANGLE = 3700.2692 DIHED = 5421.1873 1-4 NB = 1799.1967 1-4 EEL = 24395.3030 VDWAALS = 52706.0144 EELEC = -485890.9353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 110878.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318245.2998 EKtot = 78007.0904 EPtot = -396252.3902 BOND = 1416.4812 ANGLE = 3652.9488 DIHED = 5417.4758 1-4 NB = 1791.0762 1-4 EEL = 24350.9983 VDWAALS = 52185.5916 EELEC = -485066.9621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 110879.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318244.4825 EKtot = 77882.3178 EPtot = -396126.8003 BOND = 1432.4346 ANGLE = 3702.2977 DIHED = 5434.6499 1-4 NB = 1802.6082 1-4 EEL = 24279.8246 VDWAALS = 52033.9487 EELEC = -484812.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 110880.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318245.2831 EKtot = 77949.0110 EPtot = -396194.2941 BOND = 1423.6633 ANGLE = 3757.9516 DIHED = 5431.8193 1-4 NB = 1776.0191 1-4 EEL = 24289.3000 VDWAALS = 51976.5915 EELEC = -484849.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 110881.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318243.4481 EKtot = 77957.8473 EPtot = -396201.2954 BOND = 1422.0529 ANGLE = 3690.3230 DIHED = 5439.6053 1-4 NB = 1812.4988 1-4 EEL = 24325.1878 VDWAALS = 52163.6565 EELEC = -485054.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 110882.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318246.1376 EKtot = 78051.7987 EPtot = -396297.9363 BOND = 1414.4522 ANGLE = 3597.9732 DIHED = 5359.1037 1-4 NB = 1766.0252 1-4 EEL = 24289.9758 VDWAALS = 51895.9974 EELEC = -484621.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 110883.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318244.6877 EKtot = 78131.1546 EPtot = -396375.8422 BOND = 1349.3150 ANGLE = 3744.5977 DIHED = 5430.8197 1-4 NB = 1784.2023 1-4 EEL = 24314.4620 VDWAALS = 52584.9441 EELEC = -485584.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 110884.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318244.7514 EKtot = 78143.3010 EPtot = -396388.0524 BOND = 1395.4010 ANGLE = 3648.3383 DIHED = 5400.2462 1-4 NB = 1809.7220 1-4 EEL = 24419.1972 VDWAALS = 52478.5849 EELEC = -485539.5421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 110885.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318243.7684 EKtot = 77853.6110 EPtot = -396097.3794 BOND = 1405.6531 ANGLE = 3703.6267 DIHED = 5371.8405 1-4 NB = 1791.2821 1-4 EEL = 24313.2686 VDWAALS = 52077.4885 EELEC = -484760.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6716E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 110886.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318243.6078 EKtot = 78194.0132 EPtot = -396437.6209 BOND = 1364.0581 ANGLE = 3668.7014 DIHED = 5429.4994 1-4 NB = 1792.1032 1-4 EEL = 24291.3405 VDWAALS = 52472.7083 EELEC = -485456.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 110887.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318243.1817 EKtot = 77759.7599 EPtot = -396002.9416 BOND = 1434.6048 ANGLE = 3747.2265 DIHED = 5419.2464 1-4 NB = 1797.1654 1-4 EEL = 24294.9949 VDWAALS = 52158.4472 EELEC = -484854.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 110888.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318244.3599 EKtot = 77848.3385 EPtot = -396092.6985 BOND = 1417.8072 ANGLE = 3695.4389 DIHED = 5451.9562 1-4 NB = 1791.1627 1-4 EEL = 24344.1322 VDWAALS = 52750.1812 EELEC = -485543.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 110889.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318244.0513 EKtot = 78020.9904 EPtot = -396265.0417 BOND = 1326.6048 ANGLE = 3733.7406 DIHED = 5389.2212 1-4 NB = 1779.6442 1-4 EEL = 24362.7232 VDWAALS = 52207.6140 EELEC = -485064.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 110890.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318244.1290 EKtot = 78098.2919 EPtot = -396342.4209 BOND = 1358.0931 ANGLE = 3755.6732 DIHED = 5397.4314 1-4 NB = 1789.7355 1-4 EEL = 24341.1370 VDWAALS = 52482.2281 EELEC = -485466.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 110891.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318243.7012 EKtot = 78025.8977 EPtot = -396269.5989 BOND = 1399.4776 ANGLE = 3691.3682 DIHED = 5398.4895 1-4 NB = 1799.9257 1-4 EEL = 24368.5313 VDWAALS = 52678.1739 EELEC = -485605.5650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 110892.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318245.1028 EKtot = 78353.3086 EPtot = -396598.4114 BOND = 1421.5720 ANGLE = 3686.1149 DIHED = 5401.4083 1-4 NB = 1783.2120 1-4 EEL = 24386.0997 VDWAALS = 52330.9732 EELEC = -485607.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 110893.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318244.2890 EKtot = 78132.0212 EPtot = -396376.3102 BOND = 1396.0424 ANGLE = 3683.9623 DIHED = 5419.6836 1-4 NB = 1786.1756 1-4 EEL = 24361.9751 VDWAALS = 52147.3477 EELEC = -485171.4970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 110894.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318244.3642 EKtot = 78014.3710 EPtot = -396258.7352 BOND = 1371.6244 ANGLE = 3733.2746 DIHED = 5436.3402 1-4 NB = 1790.2595 1-4 EEL = 24406.0663 VDWAALS = 52296.7411 EELEC = -485293.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 110895.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318245.4318 EKtot = 78135.7222 EPtot = -396381.1540 BOND = 1361.1019 ANGLE = 3711.2776 DIHED = 5420.8659 1-4 NB = 1802.9391 1-4 EEL = 24394.7539 VDWAALS = 52672.4084 EELEC = -485744.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 110896.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318244.7224 EKtot = 78290.0693 EPtot = -396534.7917 BOND = 1385.7224 ANGLE = 3660.7817 DIHED = 5396.9385 1-4 NB = 1793.3543 1-4 EEL = 24408.4999 VDWAALS = 52629.8764 EELEC = -485809.9649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 110897.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318243.8565 EKtot = 77875.8911 EPtot = -396119.7476 BOND = 1370.1028 ANGLE = 3756.1062 DIHED = 5399.7570 1-4 NB = 1807.1246 1-4 EEL = 24321.1300 VDWAALS = 51804.8789 EELEC = -484578.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 110898.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318244.5093 EKtot = 78025.1102 EPtot = -396269.6195 BOND = 1449.1692 ANGLE = 3691.8273 DIHED = 5402.1888 1-4 NB = 1773.7275 1-4 EEL = 24346.6245 VDWAALS = 52130.1711 EELEC = -485063.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 110899.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318244.1746 EKtot = 77998.9451 EPtot = -396243.1197 BOND = 1428.1451 ANGLE = 3690.7562 DIHED = 5397.2318 1-4 NB = 1769.6145 1-4 EEL = 24316.6679 VDWAALS = 52575.6275 EELEC = -485421.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 110900.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318242.8293 EKtot = 77963.9878 EPtot = -396206.8172 BOND = 1383.8856 ANGLE = 3675.4707 DIHED = 5378.4557 1-4 NB = 1799.3073 1-4 EEL = 24354.9152 VDWAALS = 52432.0197 EELEC = -485230.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 110901.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318245.1563 EKtot = 78081.0279 EPtot = -396326.1842 BOND = 1332.6078 ANGLE = 3653.1615 DIHED = 5386.7085 1-4 NB = 1817.0348 1-4 EEL = 24445.8721 VDWAALS = 52021.7947 EELEC = -484983.3636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 110902.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318245.1719 EKtot = 78174.1692 EPtot = -396419.3411 BOND = 1350.8482 ANGLE = 3734.4323 DIHED = 5372.6686 1-4 NB = 1778.5115 1-4 EEL = 24404.1558 VDWAALS = 52670.3720 EELEC = -485730.3295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 110903.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318245.5197 EKtot = 78017.7713 EPtot = -396263.2910 BOND = 1365.5004 ANGLE = 3720.4680 DIHED = 5416.1872 1-4 NB = 1813.2505 1-4 EEL = 24336.2936 VDWAALS = 52673.5938 EELEC = -485588.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 110904.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318247.0335 EKtot = 78056.7352 EPtot = -396303.7688 BOND = 1364.6176 ANGLE = 3554.2446 DIHED = 5418.7165 1-4 NB = 1806.2368 1-4 EEL = 24444.8939 VDWAALS = 52851.0736 EELEC = -485743.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 110905.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318244.1823 EKtot = 78341.7359 EPtot = -396585.9183 BOND = 1383.1438 ANGLE = 3747.3141 DIHED = 5410.4483 1-4 NB = 1785.6900 1-4 EEL = 24333.7061 VDWAALS = 52181.3369 EELEC = -485427.5575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 110906.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318245.0544 EKtot = 78085.7225 EPtot = -396330.7768 BOND = 1408.1084 ANGLE = 3631.2823 DIHED = 5354.9720 1-4 NB = 1794.8815 1-4 EEL = 24388.6883 VDWAALS = 52710.2447 EELEC = -485618.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 110907.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318244.8974 EKtot = 77918.3612 EPtot = -396163.2586 BOND = 1392.6771 ANGLE = 3670.8891 DIHED = 5388.5237 1-4 NB = 1810.6067 1-4 EEL = 24365.6466 VDWAALS = 52513.7837 EELEC = -485305.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 110908.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318245.6323 EKtot = 78257.7255 EPtot = -396503.3578 BOND = 1416.4659 ANGLE = 3660.6529 DIHED = 5392.9255 1-4 NB = 1803.8500 1-4 EEL = 24356.5194 VDWAALS = 52673.7396 EELEC = -485807.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 110909.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318244.6644 EKtot = 78059.6341 EPtot = -396304.2985 BOND = 1463.2454 ANGLE = 3664.3541 DIHED = 5410.2843 1-4 NB = 1782.2659 1-4 EEL = 24312.8804 VDWAALS = 52814.9734 EELEC = -485752.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 110910.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318245.2290 EKtot = 78147.9119 EPtot = -396393.1409 BOND = 1409.6272 ANGLE = 3701.0186 DIHED = 5398.7320 1-4 NB = 1787.5098 1-4 EEL = 24375.2137 VDWAALS = 52527.2111 EELEC = -485592.4534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 110911.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318245.1255 EKtot = 78105.4342 EPtot = -396350.5597 BOND = 1431.5771 ANGLE = 3644.1917 DIHED = 5393.4645 1-4 NB = 1786.2861 1-4 EEL = 24362.6288 VDWAALS = 52337.3987 EELEC = -485306.1065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 110912.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318244.6662 EKtot = 77898.4432 EPtot = -396143.1094 BOND = 1389.6939 ANGLE = 3778.0725 DIHED = 5388.3983 1-4 NB = 1797.6440 1-4 EEL = 24369.0160 VDWAALS = 52001.5146 EELEC = -484867.4487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 110913.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318246.0718 EKtot = 78224.7957 EPtot = -396470.8675 BOND = 1361.6054 ANGLE = 3716.7746 DIHED = 5425.7795 1-4 NB = 1780.3783 1-4 EEL = 24264.4497 VDWAALS = 51841.3455 EELEC = -484861.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5701E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 110914.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318245.7941 EKtot = 78381.3465 EPtot = -396627.1406 BOND = 1377.7316 ANGLE = 3675.4546 DIHED = 5415.0479 1-4 NB = 1782.5030 1-4 EEL = 24299.8112 VDWAALS = 52873.8233 EELEC = -486051.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 110915.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318245.1691 EKtot = 78109.1101 EPtot = -396354.2792 BOND = 1371.0343 ANGLE = 3724.2366 DIHED = 5390.4479 1-4 NB = 1818.5363 1-4 EEL = 24307.9821 VDWAALS = 52649.5385 EELEC = -485616.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 110916.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318244.2502 EKtot = 77881.2019 EPtot = -396125.4521 BOND = 1418.6856 ANGLE = 3741.4953 DIHED = 5415.0781 1-4 NB = 1748.1308 1-4 EEL = 24265.6090 VDWAALS = 52174.2601 EELEC = -484888.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 110917.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318243.8568 EKtot = 77834.8568 EPtot = -396078.7136 BOND = 1421.2694 ANGLE = 3676.3772 DIHED = 5428.6019 1-4 NB = 1768.9233 1-4 EEL = 24274.9676 VDWAALS = 52594.6101 EELEC = -485243.4632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 110918.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318243.9686 EKtot = 78291.7245 EPtot = -396535.6931 BOND = 1387.9558 ANGLE = 3764.8002 DIHED = 5353.2118 1-4 NB = 1794.8828 1-4 EEL = 24287.4504 VDWAALS = 52132.4236 EELEC = -485256.4178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 110919.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318244.3589 EKtot = 78324.6495 EPtot = -396569.0084 BOND = 1405.5462 ANGLE = 3672.3169 DIHED = 5384.2936 1-4 NB = 1812.9413 1-4 EEL = 24422.6884 VDWAALS = 52313.5278 EELEC = -485580.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 110920.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318245.0491 EKtot = 78204.9349 EPtot = -396449.9840 BOND = 1372.7620 ANGLE = 3688.5713 DIHED = 5408.1830 1-4 NB = 1774.9714 1-4 EEL = 24327.3623 VDWAALS = 52264.8133 EELEC = -485286.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 110921.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318244.1661 EKtot = 78249.2175 EPtot = -396493.3836 BOND = 1392.7131 ANGLE = 3694.0743 DIHED = 5377.0744 1-4 NB = 1790.7641 1-4 EEL = 24327.2095 VDWAALS = 52405.9651 EELEC = -485481.1841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 110922.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318243.1729 EKtot = 77713.8387 EPtot = -395957.0115 BOND = 1411.9757 ANGLE = 3717.1587 DIHED = 5353.8601 1-4 NB = 1780.8282 1-4 EEL = 24307.8631 VDWAALS = 52595.1360 EELEC = -485123.8334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 110923.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318243.8073 EKtot = 78197.1369 EPtot = -396440.9442 BOND = 1375.8574 ANGLE = 3647.5637 DIHED = 5377.5129 1-4 NB = 1779.4276 1-4 EEL = 24350.7465 VDWAALS = 53239.9488 EELEC = -486212.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 110924.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318244.3286 EKtot = 78379.3011 EPtot = -396623.6297 BOND = 1400.8342 ANGLE = 3707.4674 DIHED = 5391.4017 1-4 NB = 1767.7928 1-4 EEL = 24348.0915 VDWAALS = 52097.2765 EELEC = -485336.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 110925.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318243.7276 EKtot = 78148.0170 EPtot = -396391.7446 BOND = 1447.7025 ANGLE = 3592.3766 DIHED = 5396.1682 1-4 NB = 1805.8434 1-4 EEL = 24424.6629 VDWAALS = 52227.4000 EELEC = -485285.8980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 110926.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318244.5131 EKtot = 78140.3658 EPtot = -396384.8789 BOND = 1366.6007 ANGLE = 3677.7153 DIHED = 5376.0813 1-4 NB = 1772.7864 1-4 EEL = 24342.1604 VDWAALS = 52743.9313 EELEC = -485664.1543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 110927.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318243.4250 EKtot = 78132.6972 EPtot = -396376.1223 BOND = 1408.7871 ANGLE = 3679.4016 DIHED = 5371.5661 1-4 NB = 1754.7360 1-4 EEL = 24260.4480 VDWAALS = 52363.7848 EELEC = -485214.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 110928.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318244.7577 EKtot = 78022.8905 EPtot = -396267.6482 BOND = 1368.1056 ANGLE = 3654.3601 DIHED = 5410.4042 1-4 NB = 1779.8114 1-4 EEL = 24331.5977 VDWAALS = 52771.5690 EELEC = -485583.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 110929.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318245.6638 EKtot = 78144.7635 EPtot = -396390.4273 BOND = 1333.1903 ANGLE = 3706.8318 DIHED = 5361.3587 1-4 NB = 1811.9362 1-4 EEL = 24416.2516 VDWAALS = 51878.2839 EELEC = -484898.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 110930.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318246.0335 EKtot = 78025.7366 EPtot = -396271.7701 BOND = 1385.5231 ANGLE = 3645.1635 DIHED = 5370.7277 1-4 NB = 1788.0956 1-4 EEL = 24414.6862 VDWAALS = 52481.2725 EELEC = -485357.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 110931.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318244.0406 EKtot = 78239.5562 EPtot = -396483.5968 BOND = 1405.8783 ANGLE = 3697.9200 DIHED = 5358.7497 1-4 NB = 1783.3855 1-4 EEL = 24285.1602 VDWAALS = 52158.7022 EELEC = -485173.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 110932.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318245.3939 EKtot = 78024.3735 EPtot = -396269.7674 BOND = 1409.2044 ANGLE = 3677.3891 DIHED = 5377.7053 1-4 NB = 1765.2653 1-4 EEL = 24278.1989 VDWAALS = 52322.0858 EELEC = -485099.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 110933.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318244.1834 EKtot = 78158.8195 EPtot = -396403.0029 BOND = 1336.1344 ANGLE = 3727.6278 DIHED = 5395.8266 1-4 NB = 1754.2654 1-4 EEL = 24384.1327 VDWAALS = 52075.8950 EELEC = -485076.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 110934.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318244.9324 EKtot = 78218.1152 EPtot = -396463.0476 BOND = 1327.6915 ANGLE = 3714.5720 DIHED = 5382.1054 1-4 NB = 1788.4889 1-4 EEL = 24397.7319 VDWAALS = 52873.2641 EELEC = -485946.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 110935.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318243.5765 EKtot = 78055.7395 EPtot = -396299.3160 BOND = 1384.1096 ANGLE = 3648.5021 DIHED = 5357.0825 1-4 NB = 1775.6027 1-4 EEL = 24377.7793 VDWAALS = 52649.6495 EELEC = -485492.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 110936.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318244.9858 EKtot = 78242.1863 EPtot = -396487.1721 BOND = 1348.1646 ANGLE = 3714.6738 DIHED = 5380.4675 1-4 NB = 1760.6082 1-4 EEL = 24360.5545 VDWAALS = 53036.0888 EELEC = -486087.7294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 110937.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318244.5414 EKtot = 78109.4396 EPtot = -396353.9810 BOND = 1401.7117 ANGLE = 3615.6354 DIHED = 5345.4049 1-4 NB = 1777.6214 1-4 EEL = 24434.5475 VDWAALS = 51848.7631 EELEC = -484777.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 110938.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318243.1230 EKtot = 78116.2607 EPtot = -396359.3837 BOND = 1379.7296 ANGLE = 3708.9035 DIHED = 5401.5685 1-4 NB = 1833.4934 1-4 EEL = 24353.1192 VDWAALS = 52306.1356 EELEC = -485342.3335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 110939.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318247.6575 EKtot = 78203.1426 EPtot = -396450.8000 BOND = 1333.9326 ANGLE = 3649.4988 DIHED = 5438.0750 1-4 NB = 1783.9305 1-4 EEL = 24327.4245 VDWAALS = 52806.2362 EELEC = -485789.8977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 110940.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318245.1580 EKtot = 77841.6764 EPtot = -396086.8344 BOND = 1330.3797 ANGLE = 3707.7978 DIHED = 5428.0006 1-4 NB = 1818.1211 1-4 EEL = 24412.9645 VDWAALS = 52679.1696 EELEC = -485463.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 110941.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318245.2048 EKtot = 78000.5914 EPtot = -396245.7963 BOND = 1368.5786 ANGLE = 3672.4657 DIHED = 5377.9403 1-4 NB = 1774.7226 1-4 EEL = 24318.7378 VDWAALS = 52623.0648 EELEC = -485381.3062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 110942.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318245.2723 EKtot = 78379.3797 EPtot = -396624.6521 BOND = 1421.8284 ANGLE = 3752.0124 DIHED = 5399.0814 1-4 NB = 1766.8887 1-4 EEL = 24285.9277 VDWAALS = 52598.5710 EELEC = -485848.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 110943.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318245.1692 EKtot = 78187.0703 EPtot = -396432.2395 BOND = 1430.4045 ANGLE = 3665.5534 DIHED = 5368.0906 1-4 NB = 1784.0326 1-4 EEL = 24393.6105 VDWAALS = 52431.7518 EELEC = -485505.6829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 110944.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318244.7754 EKtot = 78018.6957 EPtot = -396263.4711 BOND = 1370.6888 ANGLE = 3710.8491 DIHED = 5383.9445 1-4 NB = 1802.1086 1-4 EEL = 24328.3312 VDWAALS = 52268.4637 EELEC = -485127.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 110945.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318243.1406 EKtot = 78017.9519 EPtot = -396261.0924 BOND = 1402.6100 ANGLE = 3686.6964 DIHED = 5365.7088 1-4 NB = 1802.2162 1-4 EEL = 24405.4555 VDWAALS = 52270.8216 EELEC = -485194.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 110946.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318243.5399 EKtot = 78187.3011 EPtot = -396430.8409 BOND = 1404.4208 ANGLE = 3632.7929 DIHED = 5392.2632 1-4 NB = 1784.0259 1-4 EEL = 24347.0801 VDWAALS = 52230.2974 EELEC = -485221.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 110947.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318245.4043 EKtot = 77978.7651 EPtot = -396224.1694 BOND = 1344.1141 ANGLE = 3649.8752 DIHED = 5402.5809 1-4 NB = 1801.9249 1-4 EEL = 24311.7951 VDWAALS = 52180.2308 EELEC = -484914.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 110948.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318244.0722 EKtot = 78337.1372 EPtot = -396581.2094 BOND = 1365.0971 ANGLE = 3684.5084 DIHED = 5392.1872 1-4 NB = 1806.4776 1-4 EEL = 24320.1629 VDWAALS = 52098.2595 EELEC = -485247.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 110949.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318243.9224 EKtot = 77755.8874 EPtot = -395999.8097 BOND = 1378.1648 ANGLE = 3734.0025 DIHED = 5372.9491 1-4 NB = 1784.6796 1-4 EEL = 24315.9777 VDWAALS = 51903.5813 EELEC = -484489.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 110950.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318243.8755 EKtot = 78039.4163 EPtot = -396283.2918 BOND = 1380.6238 ANGLE = 3717.9621 DIHED = 5357.9138 1-4 NB = 1781.3037 1-4 EEL = 24368.9367 VDWAALS = 52466.5306 EELEC = -485356.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 110951.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318245.8126 EKtot = 78295.4803 EPtot = -396541.2929 BOND = 1419.4260 ANGLE = 3606.4390 DIHED = 5365.2772 1-4 NB = 1794.8798 1-4 EEL = 24362.1569 VDWAALS = 52340.4568 EELEC = -485429.9286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 110952.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318243.7137 EKtot = 78112.2164 EPtot = -396355.9301 BOND = 1418.3874 ANGLE = 3631.6756 DIHED = 5341.1446 1-4 NB = 1798.7976 1-4 EEL = 24388.1490 VDWAALS = 52538.6766 EELEC = -485472.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 110953.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318243.5134 EKtot = 77958.2195 EPtot = -396201.7329 BOND = 1425.6520 ANGLE = 3758.7793 DIHED = 5376.3593 1-4 NB = 1793.2769 1-4 EEL = 24390.7526 VDWAALS = 52400.8848 EELEC = -485347.4378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9234E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 110954.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318244.1743 EKtot = 78132.7120 EPtot = -396376.8863 BOND = 1387.3377 ANGLE = 3720.9366 DIHED = 5368.9762 1-4 NB = 1802.9952 1-4 EEL = 24347.2574 VDWAALS = 52939.1626 EELEC = -485943.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 110955.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318244.9363 EKtot = 78585.0083 EPtot = -396829.9446 BOND = 1362.2239 ANGLE = 3702.8023 DIHED = 5380.7309 1-4 NB = 1809.7434 1-4 EEL = 24399.9123 VDWAALS = 52696.9895 EELEC = -486182.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 110956.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318245.2728 EKtot = 77962.6496 EPtot = -396207.9224 BOND = 1380.3898 ANGLE = 3681.4540 DIHED = 5351.3956 1-4 NB = 1773.0922 1-4 EEL = 24357.3935 VDWAALS = 52059.6229 EELEC = -484811.2704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 110957.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318245.8998 EKtot = 78308.3250 EPtot = -396554.2247 BOND = 1390.5373 ANGLE = 3638.0220 DIHED = 5356.9329 1-4 NB = 1784.8129 1-4 EEL = 24382.8910 VDWAALS = 52782.5895 EELEC = -485890.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 110958.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318244.2061 EKtot = 78041.8108 EPtot = -396286.0169 BOND = 1380.3927 ANGLE = 3663.2014 DIHED = 5414.3970 1-4 NB = 1819.7524 1-4 EEL = 24311.6590 VDWAALS = 52337.4215 EELEC = -485212.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 110959.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318246.1569 EKtot = 78088.2399 EPtot = -396334.3968 BOND = 1376.7216 ANGLE = 3667.1952 DIHED = 5377.3127 1-4 NB = 1794.8544 1-4 EEL = 24375.4090 VDWAALS = 52717.4784 EELEC = -485643.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 110960.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318245.0648 EKtot = 78228.6011 EPtot = -396473.6659 BOND = 1430.2873 ANGLE = 3648.3642 DIHED = 5375.3685 1-4 NB = 1796.1084 1-4 EEL = 24327.0692 VDWAALS = 52988.1401 EELEC = -486039.0036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 110961.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318245.6947 EKtot = 77943.4751 EPtot = -396189.1698 BOND = 1384.2318 ANGLE = 3731.0090 DIHED = 5377.7526 1-4 NB = 1779.3801 1-4 EEL = 24285.3373 VDWAALS = 52125.7378 EELEC = -484872.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 110962.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318245.3051 EKtot = 78278.1852 EPtot = -396523.4904 BOND = 1391.3791 ANGLE = 3710.0221 DIHED = 5359.8042 1-4 NB = 1766.5663 1-4 EEL = 24446.1409 VDWAALS = 52583.6003 EELEC = -485781.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 110963.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318244.4743 EKtot = 78087.7944 EPtot = -396332.2687 BOND = 1371.2583 ANGLE = 3686.9230 DIHED = 5444.8492 1-4 NB = 1787.9854 1-4 EEL = 24328.5390 VDWAALS = 52005.3269 EELEC = -484957.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 110964.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318245.2618 EKtot = 78254.8017 EPtot = -396500.0635 BOND = 1344.8156 ANGLE = 3721.7480 DIHED = 5396.7283 1-4 NB = 1786.8521 1-4 EEL = 24382.4244 VDWAALS = 52563.0401 EELEC = -485695.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 110965.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318245.4433 EKtot = 78119.7558 EPtot = -396365.1991 BOND = 1395.8879 ANGLE = 3678.9567 DIHED = 5415.4954 1-4 NB = 1807.4480 1-4 EEL = 24341.2973 VDWAALS = 52281.7488 EELEC = -485286.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 110966.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318245.7032 EKtot = 78003.2372 EPtot = -396248.9405 BOND = 1381.8447 ANGLE = 3750.8348 DIHED = 5422.8418 1-4 NB = 1791.1312 1-4 EEL = 24342.3893 VDWAALS = 52445.2609 EELEC = -485383.2431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 110967.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318246.1784 EKtot = 78227.4377 EPtot = -396473.6160 BOND = 1406.3309 ANGLE = 3709.7882 DIHED = 5364.4933 1-4 NB = 1792.0280 1-4 EEL = 24358.2008 VDWAALS = 52258.7116 EELEC = -485363.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 110968.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318245.3031 EKtot = 78118.4667 EPtot = -396363.7698 BOND = 1400.9165 ANGLE = 3705.0099 DIHED = 5436.9035 1-4 NB = 1794.8076 1-4 EEL = 24409.5978 VDWAALS = 52072.7281 EELEC = -485183.7331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 110969.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318243.0764 EKtot = 77766.1704 EPtot = -396009.2468 BOND = 1419.0434 ANGLE = 3773.6436 DIHED = 5414.5297 1-4 NB = 1780.4923 1-4 EEL = 24348.4830 VDWAALS = 52580.7087 EELEC = -485326.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 110970.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318243.4090 EKtot = 78217.0983 EPtot = -396460.5073 BOND = 1364.3992 ANGLE = 3665.9798 DIHED = 5373.4212 1-4 NB = 1815.0457 1-4 EEL = 24417.4304 VDWAALS = 52458.2437 EELEC = -485555.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 110971.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318245.1449 EKtot = 77976.1231 EPtot = -396221.2681 BOND = 1378.0479 ANGLE = 3673.9291 DIHED = 5379.7873 1-4 NB = 1782.2116 1-4 EEL = 24293.2628 VDWAALS = 52408.6613 EELEC = -485137.1679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 110972.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318245.0595 EKtot = 78202.2915 EPtot = -396447.3510 BOND = 1335.7643 ANGLE = 3735.0912 DIHED = 5364.8182 1-4 NB = 1782.0148 1-4 EEL = 24322.9324 VDWAALS = 52537.8544 EELEC = -485525.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 110973.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318243.8261 EKtot = 78150.6512 EPtot = -396394.4773 BOND = 1467.8361 ANGLE = 3651.6531 DIHED = 5354.2594 1-4 NB = 1782.7301 1-4 EEL = 24362.0339 VDWAALS = 52240.2522 EELEC = -485253.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 110974.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318243.1319 EKtot = 77860.0670 EPtot = -396103.1989 BOND = 1392.7896 ANGLE = 3722.4676 DIHED = 5421.7197 1-4 NB = 1768.7886 1-4 EEL = 24291.9479 VDWAALS = 52387.1109 EELEC = -485088.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 110975.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318244.3765 EKtot = 77942.9553 EPtot = -396187.3317 BOND = 1362.3591 ANGLE = 3648.9337 DIHED = 5387.6282 1-4 NB = 1801.0670 1-4 EEL = 24409.5038 VDWAALS = 52805.7758 EELEC = -485602.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 110976.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318245.5987 EKtot = 78368.8363 EPtot = -396614.4351 BOND = 1342.3109 ANGLE = 3693.1227 DIHED = 5407.4054 1-4 NB = 1756.7387 1-4 EEL = 24305.7539 VDWAALS = 52421.1290 EELEC = -485540.8956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 110977.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318244.3137 EKtot = 78049.9766 EPtot = -396294.2903 BOND = 1400.9495 ANGLE = 3649.0825 DIHED = 5400.5061 1-4 NB = 1756.1875 1-4 EEL = 24388.4206 VDWAALS = 52223.7414 EELEC = -485113.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 110978.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318245.3859 EKtot = 77885.4750 EPtot = -396130.8609 BOND = 1347.7694 ANGLE = 3651.9195 DIHED = 5418.5580 1-4 NB = 1790.1166 1-4 EEL = 24282.2457 VDWAALS = 52508.6713 EELEC = -485130.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 110979.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318241.7422 EKtot = 77854.9343 EPtot = -396096.6764 BOND = 1370.9695 ANGLE = 3705.0392 DIHED = 5415.7482 1-4 NB = 1789.8758 1-4 EEL = 24362.5774 VDWAALS = 52398.7399 EELEC = -485139.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 110980.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318244.0109 EKtot = 78187.0521 EPtot = -396431.0630 BOND = 1381.5975 ANGLE = 3706.0042 DIHED = 5411.2550 1-4 NB = 1809.7569 1-4 EEL = 24349.6881 VDWAALS = 52999.9108 EELEC = -486089.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 110981.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318244.0553 EKtot = 77827.8505 EPtot = -396071.9057 BOND = 1389.7875 ANGLE = 3672.1145 DIHED = 5395.0806 1-4 NB = 1788.5489 1-4 EEL = 24341.0251 VDWAALS = 51929.8008 EELEC = -484588.2631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 110982.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318245.1318 EKtot = 78050.7043 EPtot = -396295.8361 BOND = 1355.6843 ANGLE = 3720.7903 DIHED = 5387.0025 1-4 NB = 1751.9255 1-4 EEL = 24315.0369 VDWAALS = 51966.8612 EELEC = -484793.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 110983.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318246.2922 EKtot = 78251.6554 EPtot = -396497.9476 BOND = 1426.1629 ANGLE = 3664.6610 DIHED = 5403.2568 1-4 NB = 1759.0579 1-4 EEL = 24328.1499 VDWAALS = 51729.6502 EELEC = -484808.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 110984.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318244.8009 EKtot = 78213.4471 EPtot = -396458.2480 BOND = 1384.0114 ANGLE = 3689.4199 DIHED = 5409.3603 1-4 NB = 1806.1074 1-4 EEL = 24322.7152 VDWAALS = 52394.2022 EELEC = -485464.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 110985.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318244.5355 EKtot = 77913.1238 EPtot = -396157.6593 BOND = 1399.0373 ANGLE = 3707.0729 DIHED = 5406.3121 1-4 NB = 1795.2995 1-4 EEL = 24382.3116 VDWAALS = 52527.1944 EELEC = -485374.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 110986.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318245.6452 EKtot = 78363.2600 EPtot = -396608.9052 BOND = 1424.4595 ANGLE = 3712.2167 DIHED = 5419.7106 1-4 NB = 1755.7241 1-4 EEL = 24310.3299 VDWAALS = 52309.9517 EELEC = -485541.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 110987.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318244.5176 EKtot = 78261.8806 EPtot = -396506.3982 BOND = 1339.6793 ANGLE = 3761.2445 DIHED = 5424.6956 1-4 NB = 1788.1487 1-4 EEL = 24408.8253 VDWAALS = 52057.0950 EELEC = -485286.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 110988.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318244.4142 EKtot = 77985.9534 EPtot = -396230.3676 BOND = 1362.2816 ANGLE = 3746.6294 DIHED = 5412.3615 1-4 NB = 1789.8609 1-4 EEL = 24334.0532 VDWAALS = 52714.5052 EELEC = -485590.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 110989.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318244.3828 EKtot = 77970.2304 EPtot = -396214.6131 BOND = 1352.6032 ANGLE = 3719.4128 DIHED = 5409.9932 1-4 NB = 1789.1545 1-4 EEL = 24362.5529 VDWAALS = 52662.1455 EELEC = -485510.4753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 110990.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318242.7396 EKtot = 78019.4762 EPtot = -396262.2158 BOND = 1350.9384 ANGLE = 3721.8216 DIHED = 5423.6256 1-4 NB = 1795.8123 1-4 EEL = 24370.9903 VDWAALS = 52412.6253 EELEC = -485338.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 110991.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318243.2523 EKtot = 77984.4973 EPtot = -396227.7495 BOND = 1407.4207 ANGLE = 3656.0446 DIHED = 5420.2403 1-4 NB = 1822.5901 1-4 EEL = 24415.5245 VDWAALS = 52588.9560 EELEC = -485538.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 110992.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318245.3101 EKtot = 78136.8492 EPtot = -396382.1593 BOND = 1368.4189 ANGLE = 3703.6238 DIHED = 5434.3802 1-4 NB = 1806.7911 1-4 EEL = 24313.2494 VDWAALS = 52168.2669 EELEC = -485176.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 110993.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318243.9568 EKtot = 78332.1377 EPtot = -396576.0945 BOND = 1408.2563 ANGLE = 3750.8461 DIHED = 5379.4817 1-4 NB = 1784.1375 1-4 EEL = 24317.2767 VDWAALS = 52408.1811 EELEC = -485624.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 110994.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318245.4772 EKtot = 78288.0131 EPtot = -396533.4903 BOND = 1406.5235 ANGLE = 3685.4662 DIHED = 5391.1580 1-4 NB = 1800.0486 1-4 EEL = 24346.8955 VDWAALS = 52710.6647 EELEC = -485874.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 110995.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318244.4292 EKtot = 78374.6753 EPtot = -396619.1045 BOND = 1387.6587 ANGLE = 3738.4163 DIHED = 5422.8885 1-4 NB = 1805.3098 1-4 EEL = 24362.9609 VDWAALS = 52607.7570 EELEC = -485944.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 110996.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318245.2031 EKtot = 78086.5176 EPtot = -396331.7207 BOND = 1370.3195 ANGLE = 3736.6998 DIHED = 5393.0979 1-4 NB = 1808.6130 1-4 EEL = 24320.1972 VDWAALS = 52348.1393 EELEC = -485308.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 110997.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318245.3581 EKtot = 78121.1269 EPtot = -396366.4850 BOND = 1417.4748 ANGLE = 3686.1552 DIHED = 5414.4337 1-4 NB = 1778.6266 1-4 EEL = 24212.5001 VDWAALS = 52186.7749 EELEC = -485062.4502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 110998.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318244.6294 EKtot = 78075.1717 EPtot = -396319.8011 BOND = 1401.0081 ANGLE = 3659.1796 DIHED = 5405.4632 1-4 NB = 1781.7439 1-4 EEL = 24369.1348 VDWAALS = 52884.0286 EELEC = -485820.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 110999.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318243.3171 EKtot = 77963.2726 EPtot = -396206.5897 BOND = 1415.9049 ANGLE = 3642.8998 DIHED = 5389.9284 1-4 NB = 1785.3875 1-4 EEL = 24299.7252 VDWAALS = 52416.9739 EELEC = -485157.4094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 111000.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318243.7876 EKtot = 77904.7878 EPtot = -396148.5754 BOND = 1468.9454 ANGLE = 3612.8484 DIHED = 5386.9577 1-4 NB = 1804.9175 1-4 EEL = 24365.1935 VDWAALS = 52417.0748 EELEC = -485204.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 111001.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318242.5067 EKtot = 77911.7059 EPtot = -396154.2125 BOND = 1399.3442 ANGLE = 3734.4678 DIHED = 5392.2775 1-4 NB = 1763.9115 1-4 EEL = 24365.7990 VDWAALS = 52688.9196 EELEC = -485498.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 111002.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318243.0418 EKtot = 77990.3969 EPtot = -396233.4387 BOND = 1422.5145 ANGLE = 3686.9533 DIHED = 5423.1691 1-4 NB = 1776.3032 1-4 EEL = 24347.1623 VDWAALS = 52456.6571 EELEC = -485346.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 111003.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318244.3486 EKtot = 78194.8270 EPtot = -396439.1756 BOND = 1342.1838 ANGLE = 3649.4903 DIHED = 5374.2523 1-4 NB = 1790.9664 1-4 EEL = 24389.9458 VDWAALS = 52535.0187 EELEC = -485521.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 111004.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318244.3690 EKtot = 78130.4893 EPtot = -396374.8583 BOND = 1366.7109 ANGLE = 3670.0359 DIHED = 5430.0249 1-4 NB = 1807.2162 1-4 EEL = 24371.4647 VDWAALS = 52232.4577 EELEC = -485252.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 111005.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318245.4262 EKtot = 78110.3223 EPtot = -396355.7485 BOND = 1372.0064 ANGLE = 3658.2125 DIHED = 5410.7343 1-4 NB = 1777.5120 1-4 EEL = 24397.4086 VDWAALS = 52601.4474 EELEC = -485573.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 111006.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318245.6491 EKtot = 78349.7045 EPtot = -396595.3536 BOND = 1402.1350 ANGLE = 3674.2643 DIHED = 5371.4074 1-4 NB = 1789.4790 1-4 EEL = 24340.3879 VDWAALS = 52412.0360 EELEC = -485585.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 111007.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318243.8790 EKtot = 78200.1140 EPtot = -396443.9930 BOND = 1389.4432 ANGLE = 3723.2578 DIHED = 5388.4357 1-4 NB = 1793.4959 1-4 EEL = 24326.7032 VDWAALS = 52338.1998 EELEC = -485403.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 111008.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318245.5938 EKtot = 78463.2698 EPtot = -396708.8636 BOND = 1408.2925 ANGLE = 3685.1773 DIHED = 5379.0910 1-4 NB = 1751.8681 1-4 EEL = 24252.6033 VDWAALS = 51868.3983 EELEC = -485054.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 111009.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318243.2731 EKtot = 78016.9987 EPtot = -396260.2717 BOND = 1381.3666 ANGLE = 3671.2604 DIHED = 5369.4696 1-4 NB = 1768.5315 1-4 EEL = 24328.8099 VDWAALS = 52044.7281 EELEC = -484824.4378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 111010.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318245.8178 EKtot = 78156.6511 EPtot = -396402.4689 BOND = 1424.0024 ANGLE = 3664.7386 DIHED = 5413.1781 1-4 NB = 1767.2982 1-4 EEL = 24328.7219 VDWAALS = 52557.7625 EELEC = -485558.1705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 111011.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318244.9577 EKtot = 78092.9565 EPtot = -396337.9142 BOND = 1387.5626 ANGLE = 3646.4009 DIHED = 5393.1597 1-4 NB = 1786.8477 1-4 EEL = 24320.2483 VDWAALS = 52613.4237 EELEC = -485485.5571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 111012.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318244.9641 EKtot = 78166.1235 EPtot = -396411.0876 BOND = 1405.6673 ANGLE = 3723.3312 DIHED = 5406.1660 1-4 NB = 1773.6691 1-4 EEL = 24304.2543 VDWAALS = 52548.1956 EELEC = -485572.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 111013.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318245.6792 EKtot = 78143.7202 EPtot = -396389.3994 BOND = 1317.3657 ANGLE = 3633.1551 DIHED = 5355.0157 1-4 NB = 1824.1629 1-4 EEL = 24354.8305 VDWAALS = 52378.9122 EELEC = -485252.8415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 111014.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318245.0092 EKtot = 77994.9109 EPtot = -396239.9201 BOND = 1433.6243 ANGLE = 3588.3094 DIHED = 5395.2381 1-4 NB = 1766.5175 1-4 EEL = 24362.9238 VDWAALS = 52334.1443 EELEC = -485120.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 111015.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318243.4829 EKtot = 78296.3020 EPtot = -396539.7849 BOND = 1354.8085 ANGLE = 3653.8156 DIHED = 5409.6526 1-4 NB = 1773.4558 1-4 EEL = 24320.7874 VDWAALS = 52426.6660 EELEC = -485478.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 111016.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318247.5639 EKtot = 78175.2874 EPtot = -396422.8513 BOND = 1376.5194 ANGLE = 3616.1322 DIHED = 5401.9425 1-4 NB = 1802.0091 1-4 EEL = 24364.3935 VDWAALS = 52353.3827 EELEC = -485337.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 111017.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318243.4090 EKtot = 78029.5297 EPtot = -396272.9388 BOND = 1414.5108 ANGLE = 3673.2813 DIHED = 5367.2969 1-4 NB = 1788.4144 1-4 EEL = 24315.5926 VDWAALS = 52251.1775 EELEC = -485083.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 111018.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318245.4436 EKtot = 78219.8932 EPtot = -396465.3368 BOND = 1390.7485 ANGLE = 3659.5221 DIHED = 5380.1809 1-4 NB = 1762.8016 1-4 EEL = 24358.0188 VDWAALS = 52619.6310 EELEC = -485636.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 111019.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318244.0756 EKtot = 77950.2487 EPtot = -396194.3243 BOND = 1382.4239 ANGLE = 3707.7490 DIHED = 5399.7533 1-4 NB = 1815.1170 1-4 EEL = 24387.6177 VDWAALS = 52020.2873 EELEC = -484907.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 111020.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318246.3082 EKtot = 78162.6661 EPtot = -396408.9743 BOND = 1364.9073 ANGLE = 3684.5611 DIHED = 5388.9237 1-4 NB = 1776.6479 1-4 EEL = 24287.2041 VDWAALS = 53023.3542 EELEC = -485934.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 111021.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318243.0879 EKtot = 77971.9458 EPtot = -396215.0337 BOND = 1427.4034 ANGLE = 3724.1005 DIHED = 5402.0662 1-4 NB = 1768.6962 1-4 EEL = 24292.2775 VDWAALS = 52198.6493 EELEC = -485028.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 111022.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318245.2793 EKtot = 78157.1618 EPtot = -396402.4411 BOND = 1339.9659 ANGLE = 3698.6350 DIHED = 5426.7282 1-4 NB = 1782.3481 1-4 EEL = 24408.9825 VDWAALS = 52295.6300 EELEC = -485354.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 111023.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318244.8827 EKtot = 78293.0121 EPtot = -396537.8948 BOND = 1387.9781 ANGLE = 3708.5954 DIHED = 5394.0962 1-4 NB = 1773.5298 1-4 EEL = 24376.2289 VDWAALS = 52297.7825 EELEC = -485476.1056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 111024.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318243.9072 EKtot = 78078.6551 EPtot = -396322.5623 BOND = 1381.8063 ANGLE = 3713.0595 DIHED = 5432.4377 1-4 NB = 1749.3003 1-4 EEL = 24243.6447 VDWAALS = 51792.3662 EELEC = -484635.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 111025.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318245.0913 EKtot = 78250.8696 EPtot = -396495.9609 BOND = 1344.3608 ANGLE = 3629.5692 DIHED = 5391.8656 1-4 NB = 1790.0435 1-4 EEL = 24367.4981 VDWAALS = 51740.4957 EELEC = -484759.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 111026.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318245.1390 EKtot = 78303.4841 EPtot = -396548.6231 BOND = 1407.1254 ANGLE = 3686.2203 DIHED = 5382.4870 1-4 NB = 1770.9327 1-4 EEL = 24362.5849 VDWAALS = 52640.6127 EELEC = -485798.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 111027.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318244.7741 EKtot = 77865.5273 EPtot = -396110.3014 BOND = 1348.5518 ANGLE = 3678.3902 DIHED = 5412.3791 1-4 NB = 1813.8415 1-4 EEL = 24374.9622 VDWAALS = 52930.3476 EELEC = -485668.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 111028.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318244.1496 EKtot = 78009.7414 EPtot = -396253.8910 BOND = 1367.6488 ANGLE = 3705.4138 DIHED = 5408.9146 1-4 NB = 1793.5598 1-4 EEL = 24312.4213 VDWAALS = 52128.2995 EELEC = -484970.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 111029.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318242.7361 EKtot = 77824.6960 EPtot = -396067.4321 BOND = 1382.4551 ANGLE = 3721.8504 DIHED = 5434.5497 1-4 NB = 1745.7378 1-4 EEL = 24347.3026 VDWAALS = 52785.6300 EELEC = -485484.9577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 111030.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318244.0833 EKtot = 77783.9577 EPtot = -396028.0410 BOND = 1385.6743 ANGLE = 3668.5208 DIHED = 5418.6016 1-4 NB = 1784.4049 1-4 EEL = 24345.3245 VDWAALS = 52186.4809 EELEC = -484817.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 111031.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318246.6030 EKtot = 77822.3754 EPtot = -396068.9784 BOND = 1379.5873 ANGLE = 3681.2486 DIHED = 5417.7557 1-4 NB = 1799.5844 1-4 EEL = 24395.9762 VDWAALS = 52577.6005 EELEC = -485320.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 111032.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318245.5361 EKtot = 78155.6250 EPtot = -396401.1611 BOND = 1390.4699 ANGLE = 3697.6628 DIHED = 5407.3029 1-4 NB = 1767.1800 1-4 EEL = 24272.0653 VDWAALS = 52176.5642 EELEC = -485112.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 111033.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318245.9461 EKtot = 78235.7951 EPtot = -396481.7413 BOND = 1354.3792 ANGLE = 3618.9773 DIHED = 5378.8243 1-4 NB = 1805.0300 1-4 EEL = 24316.8858 VDWAALS = 52728.7757 EELEC = -485684.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 111034.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318244.5467 EKtot = 77927.0567 EPtot = -396171.6034 BOND = 1396.5287 ANGLE = 3716.3050 DIHED = 5415.3127 1-4 NB = 1772.5666 1-4 EEL = 24310.6047 VDWAALS = 52607.5781 EELEC = -485390.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 111035.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318244.8034 EKtot = 78172.4326 EPtot = -396417.2360 BOND = 1458.9224 ANGLE = 3725.5973 DIHED = 5397.9569 1-4 NB = 1752.4218 1-4 EEL = 24272.5600 VDWAALS = 52447.9161 EELEC = -485472.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5737E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 111036.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318244.2279 EKtot = 77968.1783 EPtot = -396212.4063 BOND = 1374.1336 ANGLE = 3753.8665 DIHED = 5367.0271 1-4 NB = 1802.7985 1-4 EEL = 24413.2960 VDWAALS = 52025.4410 EELEC = -484948.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 111037.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318245.4637 EKtot = 78195.9508 EPtot = -396441.4145 BOND = 1399.9856 ANGLE = 3727.5298 DIHED = 5372.8107 1-4 NB = 1781.8204 1-4 EEL = 24346.2889 VDWAALS = 52363.1587 EELEC = -485433.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 111038.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318244.6014 EKtot = 78222.5100 EPtot = -396467.1114 BOND = 1436.6675 ANGLE = 3657.7562 DIHED = 5408.3471 1-4 NB = 1754.2511 1-4 EEL = 24284.4447 VDWAALS = 51923.0266 EELEC = -484931.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 111039.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318246.0943 EKtot = 78007.6821 EPtot = -396253.7764 BOND = 1366.4215 ANGLE = 3635.7376 DIHED = 5373.3907 1-4 NB = 1809.2409 1-4 EEL = 24427.1915 VDWAALS = 52145.9619 EELEC = -485011.7204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 111040.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318245.3295 EKtot = 78187.3920 EPtot = -396432.7215 BOND = 1414.4324 ANGLE = 3696.3230 DIHED = 5362.2045 1-4 NB = 1765.0324 1-4 EEL = 24326.5093 VDWAALS = 52557.8413 EELEC = -485555.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 111041.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318245.5085 EKtot = 78089.8110 EPtot = -396335.3195 BOND = 1368.5062 ANGLE = 3636.7503 DIHED = 5381.5980 1-4 NB = 1782.4395 1-4 EEL = 24360.0172 VDWAALS = 52671.8510 EELEC = -485536.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 111042.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318245.0421 EKtot = 78094.1798 EPtot = -396339.2219 BOND = 1394.0394 ANGLE = 3607.2668 DIHED = 5359.1733 1-4 NB = 1761.6017 1-4 EEL = 24280.0887 VDWAALS = 52417.2485 EELEC = -485158.6403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 111043.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318245.4342 EKtot = 78242.5085 EPtot = -396487.9427 BOND = 1373.1109 ANGLE = 3708.9386 DIHED = 5431.1679 1-4 NB = 1774.6592 1-4 EEL = 24345.9773 VDWAALS = 52504.8411 EELEC = -485626.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 111044.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318247.6495 EKtot = 78193.0554 EPtot = -396440.7049 BOND = 1323.9142 ANGLE = 3599.9158 DIHED = 5427.8587 1-4 NB = 1782.0935 1-4 EEL = 24344.8012 VDWAALS = 52771.0716 EELEC = -485690.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 111045.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318246.8485 EKtot = 78083.7853 EPtot = -396330.6338 BOND = 1406.9971 ANGLE = 3625.9127 DIHED = 5380.5731 1-4 NB = 1778.5995 1-4 EEL = 24318.3613 VDWAALS = 52223.6697 EELEC = -485064.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 111046.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318245.4260 EKtot = 78223.9614 EPtot = -396469.3874 BOND = 1354.5473 ANGLE = 3741.4695 DIHED = 5389.7132 1-4 NB = 1773.4036 1-4 EEL = 24365.8511 VDWAALS = 52767.1552 EELEC = -485861.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 111047.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318242.3503 EKtot = 77748.0042 EPtot = -395990.3544 BOND = 1378.6200 ANGLE = 3758.0418 DIHED = 5381.8826 1-4 NB = 1784.1500 1-4 EEL = 24338.7154 VDWAALS = 52477.6237 EELEC = -485109.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 111048.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318244.8859 EKtot = 78384.9188 EPtot = -396629.8047 BOND = 1333.5240 ANGLE = 3724.2014 DIHED = 5406.2886 1-4 NB = 1789.0676 1-4 EEL = 24336.4867 VDWAALS = 53012.0354 EELEC = -486231.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 111049.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318244.7364 EKtot = 78039.1460 EPtot = -396283.8823 BOND = 1415.0929 ANGLE = 3673.8984 DIHED = 5394.0041 1-4 NB = 1797.1554 1-4 EEL = 24324.0883 VDWAALS = 52342.4667 EELEC = -485230.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 111050.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318244.6820 EKtot = 78059.0165 EPtot = -396303.6985 BOND = 1442.0481 ANGLE = 3704.4428 DIHED = 5458.1387 1-4 NB = 1778.2841 1-4 EEL = 24326.5909 VDWAALS = 52717.3535 EELEC = -485730.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 111051.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318245.2602 EKtot = 78183.4837 EPtot = -396428.7439 BOND = 1398.1043 ANGLE = 3670.0499 DIHED = 5379.3233 1-4 NB = 1759.5325 1-4 EEL = 24349.9556 VDWAALS = 52732.1822 EELEC = -485717.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 111052.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318243.9633 EKtot = 77971.8525 EPtot = -396215.8159 BOND = 1391.2064 ANGLE = 3723.4947 DIHED = 5392.7821 1-4 NB = 1801.4906 1-4 EEL = 24349.5374 VDWAALS = 52547.2816 EELEC = -485421.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 111053.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318244.4301 EKtot = 78044.4987 EPtot = -396288.9289 BOND = 1357.0405 ANGLE = 3760.0319 DIHED = 5392.1687 1-4 NB = 1794.0173 1-4 EEL = 24318.4425 VDWAALS = 52340.8240 EELEC = -485251.4537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 111054.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318244.0947 EKtot = 78126.2667 EPtot = -396370.3613 BOND = 1433.1132 ANGLE = 3677.7719 DIHED = 5387.3185 1-4 NB = 1818.0879 1-4 EEL = 24287.0823 VDWAALS = 52229.7821 EELEC = -485203.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 111055.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318244.1533 EKtot = 77857.0298 EPtot = -396101.1831 BOND = 1371.7616 ANGLE = 3789.2941 DIHED = 5436.5553 1-4 NB = 1785.4455 1-4 EEL = 24376.2801 VDWAALS = 52883.4499 EELEC = -485743.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 111056.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318244.8848 EKtot = 77989.7502 EPtot = -396234.6349 BOND = 1384.0735 ANGLE = 3742.6702 DIHED = 5454.2309 1-4 NB = 1810.7897 1-4 EEL = 24376.4688 VDWAALS = 52877.5197 EELEC = -485880.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 111057.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318244.1703 EKtot = 78111.5045 EPtot = -396355.6748 BOND = 1388.3417 ANGLE = 3745.7252 DIHED = 5399.7130 1-4 NB = 1783.9796 1-4 EEL = 24324.9276 VDWAALS = 52611.8065 EELEC = -485610.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 111058.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318248.0664 EKtot = 78239.7235 EPtot = -396487.7899 BOND = 1313.7547 ANGLE = 3680.8113 DIHED = 5422.4921 1-4 NB = 1819.3710 1-4 EEL = 24379.0437 VDWAALS = 52781.6798 EELEC = -485884.9427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 111059.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318245.6221 EKtot = 77840.2184 EPtot = -396085.8405 BOND = 1395.1008 ANGLE = 3804.5076 DIHED = 5411.0139 1-4 NB = 1800.1838 1-4 EEL = 24290.9850 VDWAALS = 52589.8542 EELEC = -485377.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 111060.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318244.8857 EKtot = 78053.1969 EPtot = -396298.0826 BOND = 1380.0193 ANGLE = 3700.6200 DIHED = 5380.6661 1-4 NB = 1789.0807 1-4 EEL = 24302.3231 VDWAALS = 52669.1983 EELEC = -485519.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 111061.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318245.6486 EKtot = 77886.4578 EPtot = -396132.1065 BOND = 1430.4619 ANGLE = 3732.9826 DIHED = 5395.8508 1-4 NB = 1786.0611 1-4 EEL = 24330.6489 VDWAALS = 52120.4183 EELEC = -484928.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 111062.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318244.8234 EKtot = 78046.8644 EPtot = -396291.6878 BOND = 1380.2834 ANGLE = 3738.8496 DIHED = 5444.6852 1-4 NB = 1793.4314 1-4 EEL = 24354.7947 VDWAALS = 52570.6679 EELEC = -485574.3999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 111063.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318245.9078 EKtot = 78195.1269 EPtot = -396441.0347 BOND = 1419.1446 ANGLE = 3727.4626 DIHED = 5390.3224 1-4 NB = 1809.0244 1-4 EEL = 24399.5820 VDWAALS = 52324.5749 EELEC = -485511.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 111064.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318244.5490 EKtot = 77831.9152 EPtot = -396076.4642 BOND = 1348.4128 ANGLE = 3749.4422 DIHED = 5432.6850 1-4 NB = 1788.9820 1-4 EEL = 24292.1291 VDWAALS = 52295.3285 EELEC = -484983.4436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 111065.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318243.5367 EKtot = 77846.1116 EPtot = -396089.6483 BOND = 1374.6233 ANGLE = 3677.5637 DIHED = 5427.0485 1-4 NB = 1779.9536 1-4 EEL = 24344.6852 VDWAALS = 52128.8857 EELEC = -484822.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 111066.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318244.1678 EKtot = 78227.1059 EPtot = -396471.2737 BOND = 1439.4787 ANGLE = 3697.1182 DIHED = 5404.0559 1-4 NB = 1784.5840 1-4 EEL = 24300.1723 VDWAALS = 52705.0752 EELEC = -485801.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 111067.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318243.5864 EKtot = 77878.0203 EPtot = -396121.6068 BOND = 1367.3055 ANGLE = 3721.8957 DIHED = 5367.6590 1-4 NB = 1816.5114 1-4 EEL = 24357.3008 VDWAALS = 52687.6442 EELEC = -485439.9233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 111068.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318245.9882 EKtot = 78025.7027 EPtot = -396271.6909 BOND = 1350.8300 ANGLE = 3677.7765 DIHED = 5388.7053 1-4 NB = 1814.7473 1-4 EEL = 24338.8718 VDWAALS = 52484.1826 EELEC = -485326.8044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 111069.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318245.4479 EKtot = 78174.8048 EPtot = -396420.2527 BOND = 1349.3549 ANGLE = 3682.9575 DIHED = 5399.0267 1-4 NB = 1779.4998 1-4 EEL = 24323.4255 VDWAALS = 52193.0864 EELEC = -485147.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 111070.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318246.7935 EKtot = 78062.8480 EPtot = -396309.6415 BOND = 1388.5056 ANGLE = 3614.4531 DIHED = 5360.2020 1-4 NB = 1789.9631 1-4 EEL = 24379.5347 VDWAALS = 52263.2424 EELEC = -485105.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 111071.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318244.4723 EKtot = 78151.7019 EPtot = -396396.1742 BOND = 1357.9016 ANGLE = 3735.0105 DIHED = 5373.9158 1-4 NB = 1783.2524 1-4 EEL = 24312.1278 VDWAALS = 52315.1971 EELEC = -485273.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 111072.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318244.2519 EKtot = 77807.4247 EPtot = -396051.6766 BOND = 1382.3070 ANGLE = 3707.5003 DIHED = 5415.9559 1-4 NB = 1797.4860 1-4 EEL = 24326.1001 VDWAALS = 52226.4939 EELEC = -484907.5199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 111073.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318244.9618 EKtot = 78010.8468 EPtot = -396255.8086 BOND = 1400.4848 ANGLE = 3725.1455 DIHED = 5373.5604 1-4 NB = 1768.9191 1-4 EEL = 24258.2261 VDWAALS = 52331.5364 EELEC = -485113.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 111074.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318245.4823 EKtot = 78271.1919 EPtot = -396516.6743 BOND = 1418.6775 ANGLE = 3697.2684 DIHED = 5366.8286 1-4 NB = 1752.3801 1-4 EEL = 24277.6756 VDWAALS = 52504.4604 EELEC = -485533.9649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 111075.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318244.3069 EKtot = 78182.7876 EPtot = -396427.0945 BOND = 1407.1076 ANGLE = 3725.0056 DIHED = 5364.5535 1-4 NB = 1800.8347 1-4 EEL = 24272.4345 VDWAALS = 52161.2405 EELEC = -485158.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 111076.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318244.6479 EKtot = 78091.1717 EPtot = -396335.8195 BOND = 1387.5482 ANGLE = 3709.2692 DIHED = 5399.1348 1-4 NB = 1799.1897 1-4 EEL = 24374.4327 VDWAALS = 52414.0732 EELEC = -485419.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 111077.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318245.9655 EKtot = 78132.4893 EPtot = -396378.4549 BOND = 1424.9985 ANGLE = 3712.4210 DIHED = 5370.2295 1-4 NB = 1817.1016 1-4 EEL = 24291.9014 VDWAALS = 52972.4693 EELEC = -485967.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 111078.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318245.5289 EKtot = 78153.2574 EPtot = -396398.7863 BOND = 1367.6983 ANGLE = 3774.2515 DIHED = 5376.5443 1-4 NB = 1742.6161 1-4 EEL = 24365.2226 VDWAALS = 52056.8570 EELEC = -485081.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 111079.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318245.4021 EKtot = 78132.7385 EPtot = -396378.1406 BOND = 1364.6330 ANGLE = 3761.9026 DIHED = 5387.2484 1-4 NB = 1764.2996 1-4 EEL = 24301.9005 VDWAALS = 52298.3509 EELEC = -485256.4756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 111080.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318244.6002 EKtot = 78011.5448 EPtot = -396256.1450 BOND = 1319.8624 ANGLE = 3793.9160 DIHED = 5402.2780 1-4 NB = 1793.9768 1-4 EEL = 24391.6320 VDWAALS = 52241.4304 EELEC = -485199.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 111081.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318246.9080 EKtot = 78273.1723 EPtot = -396520.0803 BOND = 1395.4328 ANGLE = 3699.9180 DIHED = 5390.6607 1-4 NB = 1793.5982 1-4 EEL = 24289.0844 VDWAALS = 52135.3443 EELEC = -485224.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 111082.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318245.8968 EKtot = 78230.2085 EPtot = -396476.1053 BOND = 1380.3761 ANGLE = 3739.0902 DIHED = 5384.8126 1-4 NB = 1770.4768 1-4 EEL = 24308.5191 VDWAALS = 52529.9010 EELEC = -485589.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 111083.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318245.5625 EKtot = 78164.3574 EPtot = -396409.9198 BOND = 1369.3971 ANGLE = 3765.4588 DIHED = 5366.9489 1-4 NB = 1794.8518 1-4 EEL = 24386.2574 VDWAALS = 52341.3588 EELEC = -485434.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 111084.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318244.7219 EKtot = 78009.2165 EPtot = -396253.9384 BOND = 1435.4486 ANGLE = 3784.7186 DIHED = 5401.1872 1-4 NB = 1770.6719 1-4 EEL = 24323.5128 VDWAALS = 52589.7591 EELEC = -485559.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 111085.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318245.5380 EKtot = 78007.4773 EPtot = -396253.0154 BOND = 1454.3626 ANGLE = 3677.2760 DIHED = 5416.8709 1-4 NB = 1788.6847 1-4 EEL = 24346.6820 VDWAALS = 52448.2434 EELEC = -485385.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 111086.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318242.8762 EKtot = 77853.4915 EPtot = -396096.3677 BOND = 1392.9991 ANGLE = 3793.9372 DIHED = 5386.2429 1-4 NB = 1776.1886 1-4 EEL = 24358.8109 VDWAALS = 53046.9992 EELEC = -485851.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 111087.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318245.1500 EKtot = 78292.1411 EPtot = -396537.2911 BOND = 1418.0623 ANGLE = 3697.3780 DIHED = 5434.3710 1-4 NB = 1789.2820 1-4 EEL = 24347.8823 VDWAALS = 52357.8708 EELEC = -485582.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 111088.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318245.6061 EKtot = 78247.7651 EPtot = -396493.3712 BOND = 1352.8859 ANGLE = 3751.7201 DIHED = 5396.3982 1-4 NB = 1806.2034 1-4 EEL = 24346.3750 VDWAALS = 51896.7207 EELEC = -485043.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 111089.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318244.2969 EKtot = 77986.3439 EPtot = -396230.6407 BOND = 1423.3122 ANGLE = 3694.5424 DIHED = 5391.4323 1-4 NB = 1802.5878 1-4 EEL = 24373.2471 VDWAALS = 52499.0494 EELEC = -485414.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 111090.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318244.4700 EKtot = 78020.9667 EPtot = -396265.4367 BOND = 1424.5726 ANGLE = 3753.8734 DIHED = 5409.1518 1-4 NB = 1782.7923 1-4 EEL = 24381.3895 VDWAALS = 52978.9207 EELEC = -485996.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 111091.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318243.9747 EKtot = 78300.1698 EPtot = -396544.1446 BOND = 1417.5754 ANGLE = 3777.4652 DIHED = 5363.0926 1-4 NB = 1783.9711 1-4 EEL = 24368.1344 VDWAALS = 52528.1369 EELEC = -485782.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 111092.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318244.0377 EKtot = 77790.7757 EPtot = -396034.8134 BOND = 1443.4016 ANGLE = 3724.7480 DIHED = 5409.1975 1-4 NB = 1802.9927 1-4 EEL = 24362.9936 VDWAALS = 52564.8841 EELEC = -485343.0309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 111093.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318243.3868 EKtot = 77959.3857 EPtot = -396202.7724 BOND = 1391.9876 ANGLE = 3791.3276 DIHED = 5384.1692 1-4 NB = 1815.8174 1-4 EEL = 24358.8437 VDWAALS = 51929.3070 EELEC = -484874.2248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 111094.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318244.5254 EKtot = 78077.9933 EPtot = -396322.5187 BOND = 1409.0507 ANGLE = 3730.9717 DIHED = 5417.7178 1-4 NB = 1780.7698 1-4 EEL = 24295.4034 VDWAALS = 52452.8496 EELEC = -485409.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 111095.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318245.5563 EKtot = 78277.8109 EPtot = -396523.3673 BOND = 1467.8934 ANGLE = 3681.3439 DIHED = 5384.1148 1-4 NB = 1780.7757 1-4 EEL = 24372.1564 VDWAALS = 52358.7667 EELEC = -485568.4181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 111096.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318244.3626 EKtot = 77987.0425 EPtot = -396231.4051 BOND = 1379.9480 ANGLE = 3684.9593 DIHED = 5439.1858 1-4 NB = 1785.4695 1-4 EEL = 24338.2702 VDWAALS = 51877.5431 EELEC = -484736.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 111097.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318246.3022 EKtot = 78084.9101 EPtot = -396331.2123 BOND = 1371.5506 ANGLE = 3665.6557 DIHED = 5381.3281 1-4 NB = 1793.7329 1-4 EEL = 24334.3928 VDWAALS = 52869.0408 EELEC = -485746.9132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7800E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 111098.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318243.6785 EKtot = 78015.7120 EPtot = -396259.3905 BOND = 1463.5153 ANGLE = 3711.4638 DIHED = 5412.5846 1-4 NB = 1785.5487 1-4 EEL = 24312.2063 VDWAALS = 52744.3977 EELEC = -485689.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 111099.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318243.1695 EKtot = 77713.7565 EPtot = -395956.9260 BOND = 1387.2289 ANGLE = 3750.9943 DIHED = 5412.2474 1-4 NB = 1796.5118 1-4 EEL = 24314.9637 VDWAALS = 52205.1472 EELEC = -484824.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 111100.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318244.5097 EKtot = 78080.2219 EPtot = -396324.7316 BOND = 1386.4729 ANGLE = 3701.0308 DIHED = 5402.8123 1-4 NB = 1787.6982 1-4 EEL = 24372.2216 VDWAALS = 52501.4112 EELEC = -485476.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 111101.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318243.7589 EKtot = 77945.0076 EPtot = -396188.7665 BOND = 1401.8570 ANGLE = 3706.5903 DIHED = 5436.3600 1-4 NB = 1765.0128 1-4 EEL = 24314.6719 VDWAALS = 52687.8044 EELEC = -485501.0629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 111102.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318244.4410 EKtot = 78049.6496 EPtot = -396294.0906 BOND = 1368.8061 ANGLE = 3678.1971 DIHED = 5403.9909 1-4 NB = 1790.7841 1-4 EEL = 24370.2970 VDWAALS = 51992.6941 EELEC = -484898.8600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 111103.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318244.4862 EKtot = 77936.0150 EPtot = -396180.5012 BOND = 1387.0742 ANGLE = 3705.1099 DIHED = 5398.4916 1-4 NB = 1777.0114 1-4 EEL = 24306.2804 VDWAALS = 52276.8691 EELEC = -485031.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 111104.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318244.5289 EKtot = 78069.5752 EPtot = -396314.1040 BOND = 1375.5394 ANGLE = 3701.9410 DIHED = 5398.9640 1-4 NB = 1793.4314 1-4 EEL = 24368.8164 VDWAALS = 52461.8714 EELEC = -485414.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 111105.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318245.6368 EKtot = 78257.7153 EPtot = -396503.3522 BOND = 1363.0330 ANGLE = 3656.3411 DIHED = 5366.7392 1-4 NB = 1788.6228 1-4 EEL = 24341.1380 VDWAALS = 52266.5534 EELEC = -485285.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 111106.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318243.8875 EKtot = 77862.7454 EPtot = -396106.6329 BOND = 1364.0776 ANGLE = 3661.7599 DIHED = 5396.3870 1-4 NB = 1804.4446 1-4 EEL = 24343.5809 VDWAALS = 52808.4707 EELEC = -485485.3536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 111107.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318244.7638 EKtot = 78106.7230 EPtot = -396351.4868 BOND = 1393.2358 ANGLE = 3682.1031 DIHED = 5412.8579 1-4 NB = 1802.9508 1-4 EEL = 24328.8433 VDWAALS = 52933.7794 EELEC = -485905.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 111108.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318243.6924 EKtot = 78296.2136 EPtot = -396539.9060 BOND = 1350.4670 ANGLE = 3713.0243 DIHED = 5409.4369 1-4 NB = 1797.4873 1-4 EEL = 24348.8457 VDWAALS = 52451.3264 EELEC = -485610.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 111109.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318243.8687 EKtot = 78266.4279 EPtot = -396510.2966 BOND = 1374.7506 ANGLE = 3730.4303 DIHED = 5373.8529 1-4 NB = 1823.9772 1-4 EEL = 24340.9323 VDWAALS = 52224.2036 EELEC = -485378.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 111110.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318242.2435 EKtot = 78034.2066 EPtot = -396276.4501 BOND = 1372.4543 ANGLE = 3648.8909 DIHED = 5434.9077 1-4 NB = 1801.5819 1-4 EEL = 24327.9156 VDWAALS = 52420.6993 EELEC = -485282.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 111111.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318244.0249 EKtot = 77889.9697 EPtot = -396133.9947 BOND = 1426.7431 ANGLE = 3674.2070 DIHED = 5425.6862 1-4 NB = 1814.6125 1-4 EEL = 24353.6829 VDWAALS = 52902.3700 EELEC = -485731.2964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 111112.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318245.1083 EKtot = 78199.3258 EPtot = -396444.4341 BOND = 1410.5714 ANGLE = 3706.2561 DIHED = 5438.7822 1-4 NB = 1802.5984 1-4 EEL = 24361.9707 VDWAALS = 52664.7420 EELEC = -485829.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 111113.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318246.2327 EKtot = 78210.1499 EPtot = -396456.3827 BOND = 1419.1163 ANGLE = 3677.9327 DIHED = 5433.6436 1-4 NB = 1764.9601 1-4 EEL = 24332.6938 VDWAALS = 52722.4826 EELEC = -485807.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 111114.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318244.5815 EKtot = 77888.3051 EPtot = -396132.8867 BOND = 1437.5110 ANGLE = 3723.2472 DIHED = 5379.9236 1-4 NB = 1759.1817 1-4 EEL = 24311.7398 VDWAALS = 52551.5560 EELEC = -485296.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 111115.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318247.0233 EKtot = 78282.7393 EPtot = -396529.7626 BOND = 1382.2790 ANGLE = 3727.7749 DIHED = 5401.2235 1-4 NB = 1794.2898 1-4 EEL = 24319.6054 VDWAALS = 52400.4592 EELEC = -485555.3943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 111116.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318246.2630 EKtot = 78143.6836 EPtot = -396389.9465 BOND = 1428.5906 ANGLE = 3702.7511 DIHED = 5394.1800 1-4 NB = 1764.0134 1-4 EEL = 24313.4765 VDWAALS = 51933.0478 EELEC = -484926.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 111117.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318244.1671 EKtot = 77965.8831 EPtot = -396210.0501 BOND = 1451.6603 ANGLE = 3742.8352 DIHED = 5403.2738 1-4 NB = 1773.5580 1-4 EEL = 24369.9852 VDWAALS = 52683.0787 EELEC = -485634.4414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 111118.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318245.1318 EKtot = 77894.5296 EPtot = -396139.6614 BOND = 1420.6530 ANGLE = 3684.1502 DIHED = 5365.9443 1-4 NB = 1805.0139 1-4 EEL = 24331.0752 VDWAALS = 52155.4903 EELEC = -484901.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 111119.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318245.7383 EKtot = 78101.0141 EPtot = -396346.7523 BOND = 1412.6850 ANGLE = 3711.9508 DIHED = 5360.1014 1-4 NB = 1797.3433 1-4 EEL = 24351.2307 VDWAALS = 52629.0800 EELEC = -485609.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 111120.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318245.8092 EKtot = 77881.7868 EPtot = -396127.5961 BOND = 1388.8759 ANGLE = 3629.4752 DIHED = 5361.7242 1-4 NB = 1803.0423 1-4 EEL = 24398.5705 VDWAALS = 52289.7472 EELEC = -484999.0313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 111121.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318244.6597 EKtot = 78091.4595 EPtot = -396336.1192 BOND = 1452.4648 ANGLE = 3754.5126 DIHED = 5378.5087 1-4 NB = 1796.0930 1-4 EEL = 24339.9508 VDWAALS = 52540.3022 EELEC = -485597.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 111122.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318245.4498 EKtot = 77996.7958 EPtot = -396242.2456 BOND = 1366.9588 ANGLE = 3723.0611 DIHED = 5374.7875 1-4 NB = 1784.0651 1-4 EEL = 24356.3421 VDWAALS = 52783.9419 EELEC = -485631.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 111123.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318244.2721 EKtot = 77912.9361 EPtot = -396157.2082 BOND = 1396.5430 ANGLE = 3769.1710 DIHED = 5357.6648 1-4 NB = 1808.2266 1-4 EEL = 24314.2566 VDWAALS = 52237.3480 EELEC = -485040.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 111124.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318245.0586 EKtot = 78134.4958 EPtot = -396379.5543 BOND = 1420.3153 ANGLE = 3743.7772 DIHED = 5398.6632 1-4 NB = 1782.0244 1-4 EEL = 24325.1999 VDWAALS = 52537.6443 EELEC = -485587.1786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 111125.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318245.4709 EKtot = 78197.2382 EPtot = -396442.7091 BOND = 1431.8332 ANGLE = 3742.6338 DIHED = 5391.6140 1-4 NB = 1785.1259 1-4 EEL = 24304.8585 VDWAALS = 52244.7725 EELEC = -485343.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 111126.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318244.9984 EKtot = 77987.7821 EPtot = -396232.7805 BOND = 1434.6945 ANGLE = 3747.5860 DIHED = 5355.7997 1-4 NB = 1752.6568 1-4 EEL = 24289.8534 VDWAALS = 52210.1483 EELEC = -485023.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 111127.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318244.3295 EKtot = 78072.7682 EPtot = -396317.0977 BOND = 1457.4285 ANGLE = 3675.8639 DIHED = 5381.6950 1-4 NB = 1818.6808 1-4 EEL = 24430.4146 VDWAALS = 52387.3200 EELEC = -485468.5005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 111128.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318245.1556 EKtot = 78277.6235 EPtot = -396522.7791 BOND = 1408.0926 ANGLE = 3760.8614 DIHED = 5431.4013 1-4 NB = 1806.7727 1-4 EEL = 24379.6011 VDWAALS = 52716.4965 EELEC = -486026.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 111129.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318244.7805 EKtot = 77908.5502 EPtot = -396153.3308 BOND = 1429.3380 ANGLE = 3716.9211 DIHED = 5368.7208 1-4 NB = 1794.9072 1-4 EEL = 24395.2664 VDWAALS = 52215.8726 EELEC = -485074.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 111130.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318244.3193 EKtot = 77874.9220 EPtot = -396119.2413 BOND = 1422.2753 ANGLE = 3747.7479 DIHED = 5398.4615 1-4 NB = 1767.3469 1-4 EEL = 24281.0717 VDWAALS = 52678.5965 EELEC = -485414.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 111131.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318244.9175 EKtot = 77995.7994 EPtot = -396240.7168 BOND = 1403.2440 ANGLE = 3697.6947 DIHED = 5418.3800 1-4 NB = 1794.1092 1-4 EEL = 24397.2416 VDWAALS = 52143.0129 EELEC = -485094.3993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 111132.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318245.3895 EKtot = 77954.0229 EPtot = -396199.4123 BOND = 1373.2192 ANGLE = 3770.5591 DIHED = 5422.2306 1-4 NB = 1758.9473 1-4 EEL = 24366.8187 VDWAALS = 52625.8087 EELEC = -485516.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 111133.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318244.7531 EKtot = 77865.3873 EPtot = -396110.1404 BOND = 1408.5054 ANGLE = 3715.3373 DIHED = 5386.3850 1-4 NB = 1795.9585 1-4 EEL = 24322.3927 VDWAALS = 52865.3640 EELEC = -485604.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 111134.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318244.7249 EKtot = 78106.3833 EPtot = -396351.1082 BOND = 1373.9278 ANGLE = 3786.2898 DIHED = 5368.2388 1-4 NB = 1812.1590 1-4 EEL = 24375.2670 VDWAALS = 52075.2925 EELEC = -485142.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 111135.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318245.2240 EKtot = 77997.7553 EPtot = -396242.9793 BOND = 1400.9832 ANGLE = 3695.1597 DIHED = 5407.9937 1-4 NB = 1784.3161 1-4 EEL = 24352.9515 VDWAALS = 52423.5660 EELEC = -485307.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 111136.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318244.0771 EKtot = 78014.5365 EPtot = -396258.6136 BOND = 1405.1556 ANGLE = 3664.8330 DIHED = 5369.1322 1-4 NB = 1802.4501 1-4 EEL = 24358.9755 VDWAALS = 52575.4306 EELEC = -485434.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 111137.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318244.0638 EKtot = 78101.4622 EPtot = -396345.5260 BOND = 1386.4978 ANGLE = 3743.1238 DIHED = 5412.8203 1-4 NB = 1838.8208 1-4 EEL = 24336.0641 VDWAALS = 52900.3933 EELEC = -485963.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 111138.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318245.5355 EKtot = 77718.3750 EPtot = -395963.9105 BOND = 1339.8770 ANGLE = 3681.2228 DIHED = 5358.8495 1-4 NB = 1838.6522 1-4 EEL = 24425.8001 VDWAALS = 52423.9048 EELEC = -485032.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 111139.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318245.6686 EKtot = 78079.0534 EPtot = -396324.7219 BOND = 1374.1760 ANGLE = 3667.7163 DIHED = 5426.8641 1-4 NB = 1806.9500 1-4 EEL = 24403.7886 VDWAALS = 52722.5012 EELEC = -485726.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 111140.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318245.6325 EKtot = 78127.6230 EPtot = -396373.2555 BOND = 1378.0939 ANGLE = 3730.6846 DIHED = 5368.6078 1-4 NB = 1803.7205 1-4 EEL = 24394.4293 VDWAALS = 52668.3474 EELEC = -485717.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 111141.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318244.9072 EKtot = 77960.7191 EPtot = -396205.6263 BOND = 1357.6843 ANGLE = 3744.4473 DIHED = 5361.6641 1-4 NB = 1781.8202 1-4 EEL = 24354.6109 VDWAALS = 52735.1408 EELEC = -485540.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 111142.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318245.2922 EKtot = 78327.1133 EPtot = -396572.4055 BOND = 1390.2279 ANGLE = 3691.0540 DIHED = 5364.9551 1-4 NB = 1771.2505 1-4 EEL = 24336.2427 VDWAALS = 52384.4372 EELEC = -485510.5730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 111143.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318244.5541 EKtot = 78151.0325 EPtot = -396395.5866 BOND = 1339.6673 ANGLE = 3771.6377 DIHED = 5346.9390 1-4 NB = 1778.3203 1-4 EEL = 24405.2297 VDWAALS = 52662.5620 EELEC = -485699.9427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 111144.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318245.0601 EKtot = 78288.8246 EPtot = -396533.8847 BOND = 1366.6447 ANGLE = 3806.0313 DIHED = 5381.0449 1-4 NB = 1821.8565 1-4 EEL = 24403.6586 VDWAALS = 52445.9888 EELEC = -485759.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 111145.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318245.2823 EKtot = 78078.0892 EPtot = -396323.3715 BOND = 1350.1657 ANGLE = 3710.6817 DIHED = 5431.7152 1-4 NB = 1765.0785 1-4 EEL = 24324.0331 VDWAALS = 52476.1749 EELEC = -485381.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 111146.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318245.1163 EKtot = 78291.1456 EPtot = -396536.2620 BOND = 1343.2987 ANGLE = 3742.6019 DIHED = 5409.0648 1-4 NB = 1793.1302 1-4 EEL = 24393.4774 VDWAALS = 52682.2795 EELEC = -485900.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 111147.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318244.2571 EKtot = 77933.4932 EPtot = -396177.7503 BOND = 1398.5892 ANGLE = 3739.4882 DIHED = 5423.2126 1-4 NB = 1812.9962 1-4 EEL = 24311.2143 VDWAALS = 52205.4917 EELEC = -485068.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 111148.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318247.3321 EKtot = 78146.1771 EPtot = -396393.5092 BOND = 1379.5551 ANGLE = 3617.9781 DIHED = 5409.6369 1-4 NB = 1787.4162 1-4 EEL = 24381.6403 VDWAALS = 52502.9284 EELEC = -485472.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 111149.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318244.7447 EKtot = 77884.2915 EPtot = -396129.0363 BOND = 1390.4378 ANGLE = 3733.9499 DIHED = 5404.4438 1-4 NB = 1802.2249 1-4 EEL = 24364.7160 VDWAALS = 52083.9340 EELEC = -484908.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 111150.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -318244.9458 EKtot = 78573.7604 EPtot = -396818.7061 BOND = 1392.8242 ANGLE = 3735.9160 DIHED = 5372.3153 1-4 NB = 1785.3742 1-4 EEL = 24306.4471 VDWAALS = 52521.2307 EELEC = -485932.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 111151.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318244.2821 EKtot = 77817.4639 EPtot = -396061.7460 BOND = 1350.3306 ANGLE = 3635.0331 DIHED = 5390.3374 1-4 NB = 1822.9086 1-4 EEL = 24380.4618 VDWAALS = 52408.7822 EELEC = -485049.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 111152.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318244.9086 EKtot = 78295.5496 EPtot = -396540.4582 BOND = 1398.2804 ANGLE = 3659.8606 DIHED = 5392.0798 1-4 NB = 1808.0783 1-4 EEL = 24430.2286 VDWAALS = 52395.1757 EELEC = -485624.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 111153.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318243.8583 EKtot = 78043.8736 EPtot = -396287.7319 BOND = 1324.3630 ANGLE = 3755.5231 DIHED = 5390.7841 1-4 NB = 1790.6579 1-4 EEL = 24427.1390 VDWAALS = 52917.3850 EELEC = -485893.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 111154.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318243.2877 EKtot = 78148.7697 EPtot = -396392.0574 BOND = 1369.2486 ANGLE = 3641.5766 DIHED = 5422.1258 1-4 NB = 1836.2473 1-4 EEL = 24377.4746 VDWAALS = 52508.5327 EELEC = -485547.2630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 111155.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318244.1276 EKtot = 78179.6583 EPtot = -396423.7860 BOND = 1376.5188 ANGLE = 3675.9069 DIHED = 5385.2655 1-4 NB = 1801.8446 1-4 EEL = 24355.7885 VDWAALS = 52534.4100 EELEC = -485553.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 111156.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318243.7330 EKtot = 78367.3312 EPtot = -396611.0643 BOND = 1417.9580 ANGLE = 3694.0244 DIHED = 5413.9385 1-4 NB = 1790.5274 1-4 EEL = 24322.7978 VDWAALS = 52950.2500 EELEC = -486200.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 111157.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318243.5786 EKtot = 78092.6765 EPtot = -396336.2550 BOND = 1393.9853 ANGLE = 3695.0500 DIHED = 5415.4638 1-4 NB = 1819.1817 1-4 EEL = 24369.8515 VDWAALS = 52361.8483 EELEC = -485391.6356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 111158.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318243.4936 EKtot = 77831.9002 EPtot = -396075.3938 BOND = 1418.5735 ANGLE = 3732.1761 DIHED = 5392.1685 1-4 NB = 1780.7876 1-4 EEL = 24354.9041 VDWAALS = 52042.6124 EELEC = -484796.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 111159.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318244.0654 EKtot = 78253.9476 EPtot = -396498.0129 BOND = 1443.7055 ANGLE = 3678.8747 DIHED = 5425.8638 1-4 NB = 1774.1887 1-4 EEL = 24311.8436 VDWAALS = 53255.9643 EELEC = -486388.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 111160.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318242.0175 EKtot = 77837.2594 EPtot = -396079.2768 BOND = 1388.3761 ANGLE = 3772.3562 DIHED = 5445.8829 1-4 NB = 1782.3622 1-4 EEL = 24350.4232 VDWAALS = 52106.2489 EELEC = -484924.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 111161.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318244.1419 EKtot = 78057.8217 EPtot = -396301.9636 BOND = 1397.1037 ANGLE = 3716.0327 DIHED = 5400.6059 1-4 NB = 1752.5455 1-4 EEL = 24311.1032 VDWAALS = 52665.2113 EELEC = -485544.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 111162.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318244.9621 EKtot = 78095.7978 EPtot = -396340.7599 BOND = 1324.1672 ANGLE = 3655.0315 DIHED = 5414.9217 1-4 NB = 1791.0923 1-4 EEL = 24368.4380 VDWAALS = 52787.4961 EELEC = -485681.9067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 111163.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318244.2033 EKtot = 78035.2158 EPtot = -396279.4192 BOND = 1390.3663 ANGLE = 3657.7182 DIHED = 5406.3986 1-4 NB = 1781.9680 1-4 EEL = 24376.1316 VDWAALS = 52259.9559 EELEC = -485151.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 111164.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318242.3182 EKtot = 78010.7925 EPtot = -396253.1108 BOND = 1413.6729 ANGLE = 3717.2458 DIHED = 5375.1973 1-4 NB = 1760.9981 1-4 EEL = 24326.6257 VDWAALS = 52696.6368 EELEC = -485543.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 111165.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318245.1116 EKtot = 77934.5871 EPtot = -396179.6987 BOND = 1373.0026 ANGLE = 3695.6707 DIHED = 5382.7630 1-4 NB = 1777.3446 1-4 EEL = 24341.1361 VDWAALS = 51788.6928 EELEC = -484538.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 111166.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318244.3325 EKtot = 77874.2928 EPtot = -396118.6253 BOND = 1417.4025 ANGLE = 3664.6097 DIHED = 5392.7611 1-4 NB = 1777.6716 1-4 EEL = 24336.6847 VDWAALS = 52502.6806 EELEC = -485210.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 111167.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318244.8384 EKtot = 78226.0065 EPtot = -396470.8449 BOND = 1424.5734 ANGLE = 3645.1308 DIHED = 5414.7667 1-4 NB = 1807.6979 1-4 EEL = 24300.1805 VDWAALS = 52068.5906 EELEC = -485131.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 111168.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318244.6410 EKtot = 77845.0854 EPtot = -396089.7265 BOND = 1399.1005 ANGLE = 3699.6215 DIHED = 5457.2439 1-4 NB = 1805.5950 1-4 EEL = 24338.8188 VDWAALS = 53141.7981 EELEC = -485931.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 111169.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318244.0337 EKtot = 78061.6180 EPtot = -396305.6517 BOND = 1374.0193 ANGLE = 3799.7982 DIHED = 5407.6019 1-4 NB = 1792.8134 1-4 EEL = 24373.1211 VDWAALS = 52579.1537 EELEC = -485632.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 111170.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318244.7779 EKtot = 77949.7238 EPtot = -396194.5017 BOND = 1359.4626 ANGLE = 3710.8587 DIHED = 5417.7040 1-4 NB = 1773.3702 1-4 EEL = 24361.0353 VDWAALS = 52448.8644 EELEC = -485265.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 111171.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318245.7498 EKtot = 78132.4798 EPtot = -396378.2296 BOND = 1348.5918 ANGLE = 3645.9437 DIHED = 5416.8696 1-4 NB = 1760.4840 1-4 EEL = 24358.1343 VDWAALS = 52653.4952 EELEC = -485561.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 111172.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318245.7431 EKtot = 78307.7894 EPtot = -396553.5325 BOND = 1393.1820 ANGLE = 3676.6650 DIHED = 5365.8579 1-4 NB = 1793.8979 1-4 EEL = 24330.9154 VDWAALS = 52948.4651 EELEC = -486062.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 111173.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318245.0134 EKtot = 78206.3022 EPtot = -396451.3156 BOND = 1437.0111 ANGLE = 3719.7489 DIHED = 5400.1539 1-4 NB = 1765.6256 1-4 EEL = 24347.9141 VDWAALS = 52786.1850 EELEC = -485907.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 111174.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318243.5895 EKtot = 77910.2591 EPtot = -396153.8486 BOND = 1356.5846 ANGLE = 3757.5647 DIHED = 5415.6266 1-4 NB = 1753.1184 1-4 EEL = 24274.6366 VDWAALS = 52093.0280 EELEC = -484804.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 111175.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318244.3710 EKtot = 78059.6897 EPtot = -396304.0607 BOND = 1368.7504 ANGLE = 3696.4057 DIHED = 5390.9068 1-4 NB = 1796.0126 1-4 EEL = 24422.4752 VDWAALS = 52825.4642 EELEC = -485804.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 111176.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318245.0437 EKtot = 78283.0134 EPtot = -396528.0571 BOND = 1429.0882 ANGLE = 3746.1175 DIHED = 5344.9256 1-4 NB = 1801.6412 1-4 EEL = 24338.2243 VDWAALS = 52952.3268 EELEC = -486140.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 111177.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318245.3800 EKtot = 78316.3615 EPtot = -396561.7415 BOND = 1420.4011 ANGLE = 3729.1414 DIHED = 5360.4500 1-4 NB = 1773.0872 1-4 EEL = 24389.6408 VDWAALS = 52158.9078 EELEC = -485393.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 111178.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318244.4769 EKtot = 77848.3779 EPtot = -396092.8548 BOND = 1416.1131 ANGLE = 3668.3702 DIHED = 5417.8594 1-4 NB = 1778.5939 1-4 EEL = 24385.5191 VDWAALS = 52097.6839 EELEC = -484856.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 111179.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318243.6214 EKtot = 78382.2851 EPtot = -396625.9065 BOND = 1397.2677 ANGLE = 3715.5932 DIHED = 5368.9519 1-4 NB = 1762.7766 1-4 EEL = 24312.7382 VDWAALS = 52857.9731 EELEC = -486041.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 111180.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318244.6802 EKtot = 78077.1832 EPtot = -396321.8634 BOND = 1411.0077 ANGLE = 3656.4052 DIHED = 5411.4774 1-4 NB = 1775.4862 1-4 EEL = 24267.1626 VDWAALS = 52894.2837 EELEC = -485737.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 111181.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318245.4896 EKtot = 78219.2155 EPtot = -396464.7051 BOND = 1378.1347 ANGLE = 3682.2126 DIHED = 5383.6003 1-4 NB = 1791.1334 1-4 EEL = 24282.0156 VDWAALS = 52537.1536 EELEC = -485518.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 111182.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318244.1264 EKtot = 77917.2812 EPtot = -396161.4076 BOND = 1440.0856 ANGLE = 3662.9310 DIHED = 5385.2796 1-4 NB = 1799.2538 1-4 EEL = 24346.6153 VDWAALS = 52181.0531 EELEC = -484976.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 111183.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318244.0187 EKtot = 77852.7313 EPtot = -396096.7500 BOND = 1393.7767 ANGLE = 3775.4516 DIHED = 5393.1114 1-4 NB = 1777.7721 1-4 EEL = 24304.6531 VDWAALS = 51537.4504 EELEC = -484278.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 111184.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318244.1558 EKtot = 77813.7313 EPtot = -396057.8870 BOND = 1353.4700 ANGLE = 3782.4567 DIHED = 5393.7697 1-4 NB = 1778.8220 1-4 EEL = 24339.0521 VDWAALS = 52193.3945 EELEC = -484898.8521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 111185.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318242.8815 EKtot = 77850.0146 EPtot = -396092.8961 BOND = 1368.9372 ANGLE = 3709.3094 DIHED = 5422.5483 1-4 NB = 1793.7480 1-4 EEL = 24335.9097 VDWAALS = 52426.3759 EELEC = -485149.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 111186.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318244.5559 EKtot = 77948.4063 EPtot = -396192.9623 BOND = 1409.0312 ANGLE = 3686.3944 DIHED = 5406.3440 1-4 NB = 1785.6903 1-4 EEL = 24380.8101 VDWAALS = 52596.5204 EELEC = -485457.7526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 111187.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318243.7300 EKtot = 78062.0674 EPtot = -396305.7974 BOND = 1397.2547 ANGLE = 3746.7729 DIHED = 5392.9343 1-4 NB = 1790.1607 1-4 EEL = 24339.6516 VDWAALS = 51729.6553 EELEC = -484702.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 111188.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318246.0990 EKtot = 78216.7285 EPtot = -396462.8274 BOND = 1417.0426 ANGLE = 3671.3180 DIHED = 5437.1829 1-4 NB = 1761.1804 1-4 EEL = 24324.6104 VDWAALS = 52428.4337 EELEC = -485502.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 111189.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318247.8926 EKtot = 78478.1194 EPtot = -396726.0120 BOND = 1340.3162 ANGLE = 3644.5849 DIHED = 5443.8044 1-4 NB = 1815.1221 1-4 EEL = 24333.7134 VDWAALS = 52740.8444 EELEC = -486044.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 111190.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318244.1086 EKtot = 77831.7296 EPtot = -396075.8381 BOND = 1429.9749 ANGLE = 3604.5274 DIHED = 5387.8789 1-4 NB = 1795.6863 1-4 EEL = 24355.2645 VDWAALS = 51596.8758 EELEC = -484246.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 111191.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318244.2660 EKtot = 78070.6001 EPtot = -396314.8660 BOND = 1366.8553 ANGLE = 3573.6619 DIHED = 5400.6144 1-4 NB = 1815.0698 1-4 EEL = 24395.3632 VDWAALS = 52177.3628 EELEC = -485043.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 111192.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318245.8991 EKtot = 78066.7443 EPtot = -396312.6434 BOND = 1327.0583 ANGLE = 3637.7560 DIHED = 5427.3209 1-4 NB = 1796.3556 1-4 EEL = 24379.9949 VDWAALS = 52728.1247 EELEC = -485609.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 111193.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318244.5037 EKtot = 77920.7742 EPtot = -396165.2779 BOND = 1434.7297 ANGLE = 3713.8731 DIHED = 5434.0792 1-4 NB = 1788.5231 1-4 EEL = 24344.0068 VDWAALS = 51805.9192 EELEC = -484686.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 111194.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318243.8318 EKtot = 77884.3585 EPtot = -396128.1903 BOND = 1402.5956 ANGLE = 3659.1470 DIHED = 5380.8007 1-4 NB = 1794.8503 1-4 EEL = 24431.8054 VDWAALS = 52571.7058 EELEC = -485369.0951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 111195.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318244.9922 EKtot = 77776.8511 EPtot = -396021.8433 BOND = 1386.9013 ANGLE = 3643.3621 DIHED = 5394.6145 1-4 NB = 1812.2249 1-4 EEL = 24369.6621 VDWAALS = 52514.7698 EELEC = -485143.3780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 111196.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318245.0897 EKtot = 77863.3550 EPtot = -396108.4447 BOND = 1411.2312 ANGLE = 3675.3489 DIHED = 5418.8163 1-4 NB = 1793.1186 1-4 EEL = 24341.2066 VDWAALS = 52626.5375 EELEC = -485374.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 111197.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318243.5871 EKtot = 77963.7824 EPtot = -396207.3694 BOND = 1427.2659 ANGLE = 3712.7680 DIHED = 5391.5790 1-4 NB = 1768.2706 1-4 EEL = 24318.2986 VDWAALS = 52593.1870 EELEC = -485418.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 111198.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318244.9562 EKtot = 78115.3758 EPtot = -396360.3321 BOND = 1373.5627 ANGLE = 3706.9594 DIHED = 5376.6071 1-4 NB = 1789.7001 1-4 EEL = 24314.1668 VDWAALS = 52952.1124 EELEC = -485873.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 111199.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318245.2424 EKtot = 78061.1703 EPtot = -396306.4127 BOND = 1403.4737 ANGLE = 3641.1773 DIHED = 5405.1029 1-4 NB = 1770.6375 1-4 EEL = 24375.9676 VDWAALS = 52139.0282 EELEC = -485041.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 111200.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318245.0681 EKtot = 77959.3613 EPtot = -396204.4294 BOND = 1408.6908 ANGLE = 3659.0788 DIHED = 5394.9601 1-4 NB = 1792.7339 1-4 EEL = 24355.1930 VDWAALS = 52521.8384 EELEC = -485336.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 111201.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318244.4473 EKtot = 78396.0866 EPtot = -396640.5339 BOND = 1399.2253 ANGLE = 3718.0128 DIHED = 5389.6427 1-4 NB = 1774.7827 1-4 EEL = 24315.5204 VDWAALS = 52400.6766 EELEC = -485638.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 111202.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318245.5173 EKtot = 78356.0586 EPtot = -396601.5759 BOND = 1384.8863 ANGLE = 3714.7595 DIHED = 5418.1873 1-4 NB = 1774.0307 1-4 EEL = 24365.4020 VDWAALS = 52135.0056 EELEC = -485393.8472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 111203.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318243.8932 EKtot = 77910.2470 EPtot = -396154.1402 BOND = 1446.6645 ANGLE = 3651.4635 DIHED = 5414.8619 1-4 NB = 1777.5307 1-4 EEL = 24327.3386 VDWAALS = 52356.8211 EELEC = -485128.8206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 111204.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318244.4779 EKtot = 78165.1070 EPtot = -396409.5849 BOND = 1413.4632 ANGLE = 3772.5985 DIHED = 5425.5312 1-4 NB = 1777.5655 1-4 EEL = 24285.1823 VDWAALS = 52821.7804 EELEC = -485905.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 111205.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318246.1226 EKtot = 78037.0249 EPtot = -396283.1475 BOND = 1373.7889 ANGLE = 3734.7891 DIHED = 5359.7719 1-4 NB = 1808.3333 1-4 EEL = 24358.9290 VDWAALS = 52551.3727 EELEC = -485470.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 111206.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318242.8567 EKtot = 77771.4998 EPtot = -396014.3565 BOND = 1394.2373 ANGLE = 3749.7966 DIHED = 5415.5951 1-4 NB = 1773.9818 1-4 EEL = 24293.8924 VDWAALS = 52369.5474 EELEC = -485011.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 111207.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318244.5908 EKtot = 78197.7355 EPtot = -396442.3264 BOND = 1389.2646 ANGLE = 3733.4092 DIHED = 5435.4917 1-4 NB = 1822.3355 1-4 EEL = 24294.5426 VDWAALS = 52780.4913 EELEC = -485897.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 111208.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318245.7173 EKtot = 78244.6236 EPtot = -396490.3409 BOND = 1377.0118 ANGLE = 3673.8075 DIHED = 5382.5100 1-4 NB = 1805.1647 1-4 EEL = 24308.3006 VDWAALS = 52938.9364 EELEC = -485976.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 111209.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318244.5744 EKtot = 78236.5422 EPtot = -396481.1165 BOND = 1380.2045 ANGLE = 3684.1245 DIHED = 5424.8373 1-4 NB = 1770.2215 1-4 EEL = 24353.9879 VDWAALS = 52550.0286 EELEC = -485644.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 111210.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318243.8651 EKtot = 78146.7581 EPtot = -396390.6232 BOND = 1413.3100 ANGLE = 3719.2860 DIHED = 5402.0001 1-4 NB = 1775.0370 1-4 EEL = 24355.2094 VDWAALS = 52527.4690 EELEC = -485582.9348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 111211.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318245.5873 EKtot = 78167.0903 EPtot = -396412.6776 BOND = 1380.7557 ANGLE = 3758.2763 DIHED = 5440.6541 1-4 NB = 1802.6087 1-4 EEL = 24310.2611 VDWAALS = 52203.7635 EELEC = -485308.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 111212.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318245.6059 EKtot = 78295.7326 EPtot = -396541.3385 BOND = 1396.5916 ANGLE = 3757.2002 DIHED = 5405.3628 1-4 NB = 1801.4149 1-4 EEL = 24332.3560 VDWAALS = 52044.4708 EELEC = -485278.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 111213.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318244.4086 EKtot = 78040.3425 EPtot = -396284.7511 BOND = 1444.9313 ANGLE = 3719.3444 DIHED = 5405.8753 1-4 NB = 1787.9248 1-4 EEL = 24353.5062 VDWAALS = 52420.3627 EELEC = -485416.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 111214.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318245.9677 EKtot = 78066.8932 EPtot = -396312.8610 BOND = 1471.2260 ANGLE = 3710.6018 DIHED = 5407.3313 1-4 NB = 1777.2913 1-4 EEL = 24214.9549 VDWAALS = 52503.3808 EELEC = -485397.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 111215.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318244.8855 EKtot = 78083.7160 EPtot = -396328.6015 BOND = 1390.4858 ANGLE = 3776.4510 DIHED = 5422.6099 1-4 NB = 1766.4427 1-4 EEL = 24305.7837 VDWAALS = 52539.8849 EELEC = -485530.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 111216.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -318247.4224 EKtot = 78620.8276 EPtot = -396868.2500 BOND = 1406.4019 ANGLE = 3654.6036 DIHED = 5417.3410 1-4 NB = 1768.9975 1-4 EEL = 24343.7499 VDWAALS = 52381.9959 EELEC = -485841.3399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 111217.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318246.8983 EKtot = 78420.3463 EPtot = -396667.2446 BOND = 1363.7592 ANGLE = 3747.6715 DIHED = 5401.7476 1-4 NB = 1802.3166 1-4 EEL = 24293.1507 VDWAALS = 52728.2069 EELEC = -486004.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 111218.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318245.1177 EKtot = 77986.9156 EPtot = -396232.0333 BOND = 1405.7925 ANGLE = 3732.7039 DIHED = 5413.7897 1-4 NB = 1795.4051 1-4 EEL = 24330.6213 VDWAALS = 52277.5539 EELEC = -485187.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 111219.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318245.6419 EKtot = 78130.2527 EPtot = -396375.8946 BOND = 1373.8795 ANGLE = 3756.9221 DIHED = 5405.7825 1-4 NB = 1789.2208 1-4 EEL = 24295.0630 VDWAALS = 53308.2495 EELEC = -486305.0121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 111220.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318244.7682 EKtot = 77925.7170 EPtot = -396170.4853 BOND = 1390.8298 ANGLE = 3728.7862 DIHED = 5383.7937 1-4 NB = 1776.6622 1-4 EEL = 24321.4964 VDWAALS = 52554.8202 EELEC = -485326.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 111221.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318245.0630 EKtot = 77742.0258 EPtot = -395987.0888 BOND = 1397.1719 ANGLE = 3736.9366 DIHED = 5370.0052 1-4 NB = 1782.9363 1-4 EEL = 24297.5045 VDWAALS = 52473.3588 EELEC = -485045.0021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 111222.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318245.9417 EKtot = 77903.0293 EPtot = -396148.9710 BOND = 1400.5763 ANGLE = 3741.7235 DIHED = 5388.5029 1-4 NB = 1779.2809 1-4 EEL = 24236.9794 VDWAALS = 52542.6452 EELEC = -485238.6793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 111223.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318246.7215 EKtot = 78420.1706 EPtot = -396666.8921 BOND = 1347.3075 ANGLE = 3697.4973 DIHED = 5386.3273 1-4 NB = 1816.4575 1-4 EEL = 24398.3055 VDWAALS = 52311.0683 EELEC = -485623.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 111224.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318244.8468 EKtot = 78133.1358 EPtot = -396377.9826 BOND = 1383.9392 ANGLE = 3705.1003 DIHED = 5403.8389 1-4 NB = 1798.8296 1-4 EEL = 24370.2238 VDWAALS = 52362.3475 EELEC = -485402.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 111225.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318243.5565 EKtot = 78014.7183 EPtot = -396258.2748 BOND = 1368.8723 ANGLE = 3775.9152 DIHED = 5405.9677 1-4 NB = 1759.1925 1-4 EEL = 24293.5084 VDWAALS = 52350.3674 EELEC = -485212.0983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 111226.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318245.7572 EKtot = 77995.8350 EPtot = -396241.5923 BOND = 1393.9882 ANGLE = 3593.3077 DIHED = 5376.4695 1-4 NB = 1794.5400 1-4 EEL = 24354.9271 VDWAALS = 52258.1826 EELEC = -485013.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 111227.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318245.1835 EKtot = 78096.7924 EPtot = -396341.9759 BOND = 1372.7535 ANGLE = 3696.3914 DIHED = 5394.3035 1-4 NB = 1790.8946 1-4 EEL = 24264.7663 VDWAALS = 52536.9030 EELEC = -485397.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 111228.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318245.0120 EKtot = 78082.0672 EPtot = -396327.0792 BOND = 1388.0140 ANGLE = 3772.6298 DIHED = 5405.9015 1-4 NB = 1780.7521 1-4 EEL = 24275.0166 VDWAALS = 52081.8042 EELEC = -485031.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 111229.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318246.0134 EKtot = 78115.6406 EPtot = -396361.6539 BOND = 1375.6054 ANGLE = 3699.8730 DIHED = 5423.3052 1-4 NB = 1788.9976 1-4 EEL = 24372.3414 VDWAALS = 52778.3021 EELEC = -485800.0786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 111230.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318243.9292 EKtot = 78211.7572 EPtot = -396455.6864 BOND = 1382.8709 ANGLE = 3755.7200 DIHED = 5383.6171 1-4 NB = 1814.6782 1-4 EEL = 24289.3214 VDWAALS = 52695.1073 EELEC = -485777.0013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 111231.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318244.3022 EKtot = 77926.8629 EPtot = -396171.1651 BOND = 1427.9169 ANGLE = 3718.0948 DIHED = 5337.5030 1-4 NB = 1816.5290 1-4 EEL = 24272.2455 VDWAALS = 52543.1345 EELEC = -485286.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 111232.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318245.4606 EKtot = 77878.0322 EPtot = -396123.4928 BOND = 1361.6552 ANGLE = 3660.1350 DIHED = 5438.6567 1-4 NB = 1807.4404 1-4 EEL = 24389.7682 VDWAALS = 52177.5312 EELEC = -484958.6794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 111233.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318243.6119 EKtot = 78134.4266 EPtot = -396378.0385 BOND = 1393.2814 ANGLE = 3751.7875 DIHED = 5377.1179 1-4 NB = 1789.9240 1-4 EEL = 24297.4004 VDWAALS = 53032.7420 EELEC = -486020.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 111234.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318243.6779 EKtot = 77734.8486 EPtot = -395978.5265 BOND = 1417.8397 ANGLE = 3695.7507 DIHED = 5351.4887 1-4 NB = 1770.8955 1-4 EEL = 24359.4798 VDWAALS = 51914.3211 EELEC = -484488.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 111235.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318245.3399 EKtot = 78260.3991 EPtot = -396505.7390 BOND = 1368.6632 ANGLE = 3746.4570 DIHED = 5367.8531 1-4 NB = 1786.7863 1-4 EEL = 24324.0721 VDWAALS = 52220.6034 EELEC = -485320.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 111236.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318244.2602 EKtot = 78120.5634 EPtot = -396364.8236 BOND = 1368.6912 ANGLE = 3745.1813 DIHED = 5426.0778 1-4 NB = 1801.3555 1-4 EEL = 24361.0692 VDWAALS = 52418.8528 EELEC = -485486.0514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 111237.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318243.7289 EKtot = 77967.1136 EPtot = -396210.8425 BOND = 1390.3886 ANGLE = 3781.1130 DIHED = 5356.1519 1-4 NB = 1770.6413 1-4 EEL = 24284.7427 VDWAALS = 52198.1068 EELEC = -484991.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 111238.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318243.1914 EKtot = 77990.0498 EPtot = -396233.2412 BOND = 1444.2868 ANGLE = 3773.3049 DIHED = 5337.2078 1-4 NB = 1777.1399 1-4 EEL = 24295.3417 VDWAALS = 52442.9216 EELEC = -485303.4438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 111239.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318245.1232 EKtot = 78071.8969 EPtot = -396317.0201 BOND = 1409.2148 ANGLE = 3751.1390 DIHED = 5402.4524 1-4 NB = 1777.7222 1-4 EEL = 24264.5996 VDWAALS = 52070.1708 EELEC = -484992.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 111240.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318243.7451 EKtot = 77781.4868 EPtot = -396025.2319 BOND = 1378.2333 ANGLE = 3789.6920 DIHED = 5421.1044 1-4 NB = 1801.3915 1-4 EEL = 24325.1378 VDWAALS = 51641.9022 EELEC = -484382.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 111241.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318245.6761 EKtot = 78337.8603 EPtot = -396583.5364 BOND = 1355.2486 ANGLE = 3799.0265 DIHED = 5360.9403 1-4 NB = 1799.9153 1-4 EEL = 24344.2936 VDWAALS = 52533.1084 EELEC = -485776.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 111242.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318246.2529 EKtot = 78118.2274 EPtot = -396364.4803 BOND = 1425.6190 ANGLE = 3686.2033 DIHED = 5395.6033 1-4 NB = 1801.2290 1-4 EEL = 24316.9431 VDWAALS = 52157.7550 EELEC = -485147.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 111243.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318245.0375 EKtot = 78101.6204 EPtot = -396346.6579 BOND = 1433.6022 ANGLE = 3738.8256 DIHED = 5417.3483 1-4 NB = 1826.9286 1-4 EEL = 24432.1016 VDWAALS = 52236.9719 EELEC = -485432.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 111244.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318245.7408 EKtot = 78062.2886 EPtot = -396308.0294 BOND = 1446.6428 ANGLE = 3738.9868 DIHED = 5389.5510 1-4 NB = 1816.0123 1-4 EEL = 24314.0260 VDWAALS = 51942.7136 EELEC = -484955.9619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 111245.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318247.8397 EKtot = 78056.6169 EPtot = -396304.4565 BOND = 1398.3311 ANGLE = 3689.2387 DIHED = 5388.1793 1-4 NB = 1774.2545 1-4 EEL = 24359.9259 VDWAALS = 52266.7385 EELEC = -485181.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 111246.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318244.4162 EKtot = 77947.7063 EPtot = -396192.1225 BOND = 1458.3998 ANGLE = 3725.6024 DIHED = 5397.8599 1-4 NB = 1778.1500 1-4 EEL = 24319.9611 VDWAALS = 52813.3561 EELEC = -485685.4517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 111247.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318245.8016 EKtot = 77997.1990 EPtot = -396243.0005 BOND = 1390.8063 ANGLE = 3832.8696 DIHED = 5395.5442 1-4 NB = 1755.0727 1-4 EEL = 24308.0507 VDWAALS = 52733.7182 EELEC = -485659.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 111248.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318244.5041 EKtot = 77848.9888 EPtot = -396093.4929 BOND = 1405.9940 ANGLE = 3812.4248 DIHED = 5437.5115 1-4 NB = 1811.1397 1-4 EEL = 24374.4593 VDWAALS = 52605.8271 EELEC = -485540.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 111249.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318244.3997 EKtot = 77889.1502 EPtot = -396133.5499 BOND = 1374.3878 ANGLE = 3805.3677 DIHED = 5437.5594 1-4 NB = 1781.5778 1-4 EEL = 24243.9233 VDWAALS = 52764.4819 EELEC = -485540.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 111250.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318244.0316 EKtot = 77877.1073 EPtot = -396121.1389 BOND = 1409.8182 ANGLE = 3742.3204 DIHED = 5403.3859 1-4 NB = 1788.0431 1-4 EEL = 24240.8590 VDWAALS = 52560.9804 EELEC = -485266.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 111251.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -318243.9613 EKtot = 77649.2349 EPtot = -395893.1962 BOND = 1435.8247 ANGLE = 3767.0645 DIHED = 5375.9002 1-4 NB = 1791.0186 1-4 EEL = 24324.3367 VDWAALS = 52411.1979 EELEC = -484998.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 111252.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318244.1451 EKtot = 78016.0729 EPtot = -396260.2179 BOND = 1389.2565 ANGLE = 3698.3274 DIHED = 5430.8605 1-4 NB = 1804.3821 1-4 EEL = 24398.3581 VDWAALS = 52179.5217 EELEC = -485160.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 111253.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318245.4302 EKtot = 78344.0540 EPtot = -396589.4843 BOND = 1417.3529 ANGLE = 3680.3038 DIHED = 5393.5879 1-4 NB = 1796.9690 1-4 EEL = 24359.6168 VDWAALS = 52842.8556 EELEC = -486080.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 111254.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318245.4249 EKtot = 78057.5187 EPtot = -396302.9436 BOND = 1371.0318 ANGLE = 3733.3343 DIHED = 5421.7561 1-4 NB = 1781.6066 1-4 EEL = 24362.9338 VDWAALS = 52881.2830 EELEC = -485854.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 111255.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318245.1047 EKtot = 78041.9244 EPtot = -396287.0291 BOND = 1381.6888 ANGLE = 3798.5053 DIHED = 5389.0838 1-4 NB = 1756.4041 1-4 EEL = 24314.7937 VDWAALS = 52442.5058 EELEC = -485370.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 111256.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318245.0744 EKtot = 78284.5323 EPtot = -396529.6067 BOND = 1414.3644 ANGLE = 3754.6039 DIHED = 5413.4409 1-4 NB = 1764.3250 1-4 EEL = 24349.1915 VDWAALS = 53284.7651 EELEC = -486510.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 111257.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318243.7648 EKtot = 77997.1930 EPtot = -396240.9578 BOND = 1389.7770 ANGLE = 3728.0399 DIHED = 5425.4489 1-4 NB = 1788.3422 1-4 EEL = 24319.9945 VDWAALS = 52490.5983 EELEC = -485383.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 111258.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318243.7290 EKtot = 78079.7276 EPtot = -396323.4566 BOND = 1424.2347 ANGLE = 3768.2561 DIHED = 5379.4718 1-4 NB = 1766.4710 1-4 EEL = 24284.2459 VDWAALS = 52010.7791 EELEC = -484956.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 111259.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318243.8496 EKtot = 77973.7854 EPtot = -396217.6350 BOND = 1378.2456 ANGLE = 3677.4627 DIHED = 5417.7534 1-4 NB = 1812.9262 1-4 EEL = 24366.9600 VDWAALS = 52599.7270 EELEC = -485470.7100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 111260.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318243.4809 EKtot = 78113.5491 EPtot = -396357.0300 BOND = 1391.0520 ANGLE = 3726.4479 DIHED = 5411.7396 1-4 NB = 1797.7396 1-4 EEL = 24365.8192 VDWAALS = 52375.7891 EELEC = -485425.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 111261.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318245.4178 EKtot = 77913.5604 EPtot = -396158.9782 BOND = 1392.4197 ANGLE = 3734.1254 DIHED = 5393.6854 1-4 NB = 1776.0604 1-4 EEL = 24361.9949 VDWAALS = 53111.7810 EELEC = -485929.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 111262.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318244.0731 EKtot = 77762.2329 EPtot = -396006.3060 BOND = 1414.4502 ANGLE = 3696.7752 DIHED = 5419.6498 1-4 NB = 1787.2417 1-4 EEL = 24259.6981 VDWAALS = 51951.6214 EELEC = -484535.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 111263.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318245.1060 EKtot = 78335.0794 EPtot = -396580.1855 BOND = 1290.9478 ANGLE = 3726.7439 DIHED = 5406.3672 1-4 NB = 1821.0728 1-4 EEL = 24319.0301 VDWAALS = 52346.7568 EELEC = -485491.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 111264.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318244.6502 EKtot = 78160.3850 EPtot = -396405.0352 BOND = 1391.9714 ANGLE = 3722.6922 DIHED = 5391.2227 1-4 NB = 1792.4261 1-4 EEL = 24259.8556 VDWAALS = 52080.4031 EELEC = -485043.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 111265.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318242.8141 EKtot = 77847.6471 EPtot = -396090.4611 BOND = 1452.0211 ANGLE = 3749.8878 DIHED = 5419.0078 1-4 NB = 1776.1910 1-4 EEL = 24310.9905 VDWAALS = 52485.9132 EELEC = -485284.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 111266.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318245.0213 EKtot = 78293.6528 EPtot = -396538.6741 BOND = 1384.9292 ANGLE = 3716.1636 DIHED = 5390.0482 1-4 NB = 1810.5210 1-4 EEL = 24323.6232 VDWAALS = 52636.8833 EELEC = -485800.8427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 111267.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318244.3991 EKtot = 78149.8352 EPtot = -396394.2343 BOND = 1419.1207 ANGLE = 3728.3408 DIHED = 5387.7262 1-4 NB = 1790.0305 1-4 EEL = 24252.6060 VDWAALS = 52849.9249 EELEC = -485821.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 111268.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318243.5783 EKtot = 77961.3231 EPtot = -396204.9014 BOND = 1465.4141 ANGLE = 3734.6193 DIHED = 5435.0938 1-4 NB = 1786.3411 1-4 EEL = 24289.0807 VDWAALS = 52719.9712 EELEC = -485635.4216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 111269.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318243.9096 EKtot = 77981.5452 EPtot = -396225.4548 BOND = 1369.9591 ANGLE = 3707.2159 DIHED = 5390.4152 1-4 NB = 1779.3774 1-4 EEL = 24324.7927 VDWAALS = 52861.9376 EELEC = -485659.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 111270.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318242.7423 EKtot = 77730.6046 EPtot = -395973.3468 BOND = 1368.7670 ANGLE = 3722.7135 DIHED = 5417.8197 1-4 NB = 1796.1057 1-4 EEL = 24380.9507 VDWAALS = 52487.7158 EELEC = -485147.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6104E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 111271.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318243.4492 EKtot = 77922.0965 EPtot = -396165.5457 BOND = 1418.2632 ANGLE = 3773.8716 DIHED = 5379.7194 1-4 NB = 1804.7455 1-4 EEL = 24392.7746 VDWAALS = 52589.7494 EELEC = -485524.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 111272.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318243.2089 EKtot = 77898.0098 EPtot = -396141.2187 BOND = 1325.4233 ANGLE = 3805.2927 DIHED = 5438.8655 1-4 NB = 1799.0285 1-4 EEL = 24347.3812 VDWAALS = 52764.0203 EELEC = -485621.2302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 111273.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318244.5771 EKtot = 78040.2668 EPtot = -396284.8438 BOND = 1401.9658 ANGLE = 3640.0485 DIHED = 5394.6704 1-4 NB = 1789.4299 1-4 EEL = 24317.6953 VDWAALS = 52454.8130 EELEC = -485283.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 111274.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318244.2633 EKtot = 78093.3799 EPtot = -396337.6432 BOND = 1417.9083 ANGLE = 3684.7036 DIHED = 5380.3917 1-4 NB = 1793.6325 1-4 EEL = 24283.9834 VDWAALS = 52532.1018 EELEC = -485430.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 111275.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318243.9730 EKtot = 78189.3358 EPtot = -396433.3088 BOND = 1412.1705 ANGLE = 3668.9080 DIHED = 5409.1426 1-4 NB = 1792.7968 1-4 EEL = 24305.0255 VDWAALS = 52944.8229 EELEC = -485966.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 111276.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318242.8654 EKtot = 77886.3312 EPtot = -396129.1966 BOND = 1479.5602 ANGLE = 3689.3257 DIHED = 5374.3033 1-4 NB = 1768.3647 1-4 EEL = 24262.1831 VDWAALS = 52179.0135 EELEC = -484881.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 111277.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318244.2201 EKtot = 78097.9350 EPtot = -396342.1551 BOND = 1366.5341 ANGLE = 3735.5337 DIHED = 5349.8693 1-4 NB = 1758.0261 1-4 EEL = 24296.6002 VDWAALS = 52224.3826 EELEC = -485073.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 111278.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318244.6610 EKtot = 78191.6258 EPtot = -396436.2868 BOND = 1360.5349 ANGLE = 3712.9913 DIHED = 5389.0483 1-4 NB = 1782.0410 1-4 EEL = 24304.3984 VDWAALS = 52714.2779 EELEC = -485699.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 111279.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318245.2786 EKtot = 78192.3443 EPtot = -396437.6229 BOND = 1373.2651 ANGLE = 3666.7757 DIHED = 5376.0272 1-4 NB = 1777.4183 1-4 EEL = 24338.5661 VDWAALS = 52780.0029 EELEC = -485749.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 111280.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318244.3164 EKtot = 77734.0304 EPtot = -395978.3469 BOND = 1391.0885 ANGLE = 3633.5455 DIHED = 5394.7703 1-4 NB = 1790.7551 1-4 EEL = 24309.6107 VDWAALS = 52687.6433 EELEC = -485185.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 111281.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318243.3856 EKtot = 77817.4857 EPtot = -396060.8713 BOND = 1432.9523 ANGLE = 3575.9262 DIHED = 5385.9696 1-4 NB = 1776.1601 1-4 EEL = 24280.5024 VDWAALS = 52520.2484 EELEC = -485032.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 111282.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318243.0122 EKtot = 77972.4405 EPtot = -396215.4527 BOND = 1336.0354 ANGLE = 3674.4996 DIHED = 5402.1491 1-4 NB = 1800.8612 1-4 EEL = 24366.2352 VDWAALS = 52482.9458 EELEC = -485278.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 111283.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318243.2425 EKtot = 78188.7502 EPtot = -396431.9926 BOND = 1387.4920 ANGLE = 3647.6027 DIHED = 5381.9825 1-4 NB = 1824.1688 1-4 EEL = 24286.4442 VDWAALS = 52963.1778 EELEC = -485922.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 111284.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318240.0016 EKtot = 77882.7282 EPtot = -396122.7297 BOND = 1371.8050 ANGLE = 3720.6362 DIHED = 5391.9366 1-4 NB = 1785.3571 1-4 EEL = 24250.0261 VDWAALS = 52888.2794 EELEC = -485530.7701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 111285.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318243.3479 EKtot = 77880.3827 EPtot = -396123.7306 BOND = 1367.6848 ANGLE = 3732.9846 DIHED = 5377.7135 1-4 NB = 1785.2590 1-4 EEL = 24300.9994 VDWAALS = 52193.2968 EELEC = -484881.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 111286.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -318242.3751 EKtot = 77709.4082 EPtot = -395951.7833 BOND = 1309.7383 ANGLE = 3749.6873 DIHED = 5372.8605 1-4 NB = 1803.1594 1-4 EEL = 24354.5373 VDWAALS = 52669.2655 EELEC = -485211.0317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 111287.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318242.7022 EKtot = 77970.1487 EPtot = -396212.8509 BOND = 1332.5509 ANGLE = 3726.8315 DIHED = 5404.9121 1-4 NB = 1788.3426 1-4 EEL = 24340.3692 VDWAALS = 52412.4656 EELEC = -485218.3229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 111288.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318243.8545 EKtot = 78027.6271 EPtot = -396271.4816 BOND = 1405.6603 ANGLE = 3674.4067 DIHED = 5397.2696 1-4 NB = 1757.9445 1-4 EEL = 24280.9092 VDWAALS = 52789.7390 EELEC = -485577.4108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 111289.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318245.6981 EKtot = 78260.5091 EPtot = -396506.2071 BOND = 1380.3269 ANGLE = 3611.1340 DIHED = 5385.0255 1-4 NB = 1796.9956 1-4 EEL = 24355.7534 VDWAALS = 52455.8515 EELEC = -485491.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 111290.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318243.7706 EKtot = 78260.5497 EPtot = -396504.3203 BOND = 1358.6444 ANGLE = 3712.4891 DIHED = 5395.4184 1-4 NB = 1784.7886 1-4 EEL = 24360.1339 VDWAALS = 52408.5640 EELEC = -485524.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 111291.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318244.0407 EKtot = 78116.7269 EPtot = -396360.7676 BOND = 1416.1838 ANGLE = 3696.5401 DIHED = 5383.6146 1-4 NB = 1778.4527 1-4 EEL = 24327.0995 VDWAALS = 51836.3938 EELEC = -484799.0520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 111292.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318243.3860 EKtot = 78114.8817 EPtot = -396358.2677 BOND = 1345.0376 ANGLE = 3762.5242 DIHED = 5362.9228 1-4 NB = 1814.3585 1-4 EEL = 24310.8738 VDWAALS = 52414.6877 EELEC = -485368.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 111293.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318243.9056 EKtot = 77935.0949 EPtot = -396179.0005 BOND = 1386.6044 ANGLE = 3719.5541 DIHED = 5428.2718 1-4 NB = 1818.1990 1-4 EEL = 24338.0835 VDWAALS = 52393.2986 EELEC = -485263.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 111294.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318245.6101 EKtot = 78158.9465 EPtot = -396404.5566 BOND = 1391.5222 ANGLE = 3606.6151 DIHED = 5373.9514 1-4 NB = 1813.8059 1-4 EEL = 24368.4060 VDWAALS = 52631.4471 EELEC = -485590.3043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 111295.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318243.0950 EKtot = 77966.1192 EPtot = -396209.2142 BOND = 1455.5802 ANGLE = 3730.5774 DIHED = 5371.1593 1-4 NB = 1769.4548 1-4 EEL = 24353.7274 VDWAALS = 52451.5197 EELEC = -485341.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 111296.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318242.7401 EKtot = 78128.6102 EPtot = -396371.3504 BOND = 1360.9213 ANGLE = 3748.1568 DIHED = 5427.6048 1-4 NB = 1786.7591 1-4 EEL = 24410.2862 VDWAALS = 52638.6235 EELEC = -485743.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 111297.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318245.9132 EKtot = 78316.7155 EPtot = -396562.6287 BOND = 1417.1603 ANGLE = 3631.7315 DIHED = 5389.3634 1-4 NB = 1801.6425 1-4 EEL = 24331.7609 VDWAALS = 52536.1150 EELEC = -485670.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 111298.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318242.5367 EKtot = 77814.6578 EPtot = -396057.1945 BOND = 1379.4431 ANGLE = 3772.5726 DIHED = 5355.4860 1-4 NB = 1779.2876 1-4 EEL = 24320.8240 VDWAALS = 51978.4148 EELEC = -484643.2226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 111299.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318244.0795 EKtot = 78114.9883 EPtot = -396359.0678 BOND = 1405.3975 ANGLE = 3702.7224 DIHED = 5391.9540 1-4 NB = 1794.1478 1-4 EEL = 24384.5436 VDWAALS = 52417.4796 EELEC = -485455.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 111300.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318243.9384 EKtot = 77883.3467 EPtot = -396127.2852 BOND = 1407.1522 ANGLE = 3737.1195 DIHED = 5376.1910 1-4 NB = 1785.8332 1-4 EEL = 24304.9339 VDWAALS = 52366.5465 EELEC = -485105.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 111301.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -318242.6311 EKtot = 77669.0400 EPtot = -395911.6710 BOND = 1370.9173 ANGLE = 3712.5428 DIHED = 5379.5092 1-4 NB = 1776.0753 1-4 EEL = 24399.1886 VDWAALS = 52348.1587 EELEC = -484898.0630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 111302.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318242.8061 EKtot = 77932.0955 EPtot = -396174.9016 BOND = 1366.4069 ANGLE = 3826.4049 DIHED = 5372.8332 1-4 NB = 1785.8212 1-4 EEL = 24403.2924 VDWAALS = 52188.3894 EELEC = -485118.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 111303.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318244.7206 EKtot = 78144.5167 EPtot = -396389.2373 BOND = 1319.3659 ANGLE = 3731.0050 DIHED = 5382.0033 1-4 NB = 1803.3047 1-4 EEL = 24259.9761 VDWAALS = 51893.8323 EELEC = -484778.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 111304.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318242.6676 EKtot = 78052.8996 EPtot = -396295.5672 BOND = 1383.3891 ANGLE = 3754.7751 DIHED = 5366.8792 1-4 NB = 1809.9098 1-4 EEL = 24352.6322 VDWAALS = 52766.0917 EELEC = -485729.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 111305.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318244.1091 EKtot = 78321.9199 EPtot = -396566.0289 BOND = 1352.7504 ANGLE = 3651.2535 DIHED = 5391.3317 1-4 NB = 1768.5366 1-4 EEL = 24375.7932 VDWAALS = 52323.6474 EELEC = -485429.3418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 111306.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318242.7549 EKtot = 77920.8018 EPtot = -396163.5567 BOND = 1387.5260 ANGLE = 3751.7275 DIHED = 5352.9095 1-4 NB = 1805.3398 1-4 EEL = 24347.7275 VDWAALS = 52378.5083 EELEC = -485187.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 111307.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318244.4771 EKtot = 77980.1214 EPtot = -396224.5985 BOND = 1390.4225 ANGLE = 3620.0839 DIHED = 5438.5999 1-4 NB = 1769.8509 1-4 EEL = 24326.1414 VDWAALS = 52053.5875 EELEC = -484823.2846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 111308.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318245.0872 EKtot = 77950.3039 EPtot = -396195.3911 BOND = 1316.0865 ANGLE = 3678.5244 DIHED = 5380.3642 1-4 NB = 1782.4677 1-4 EEL = 24339.0603 VDWAALS = 52859.8661 EELEC = -485551.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 111309.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -318244.4121 EKtot = 77662.6654 EPtot = -395907.0775 BOND = 1399.8278 ANGLE = 3701.0018 DIHED = 5410.5718 1-4 NB = 1786.3180 1-4 EEL = 24288.5758 VDWAALS = 52287.6917 EELEC = -484781.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 111310.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318242.9007 EKtot = 77937.1767 EPtot = -396180.0773 BOND = 1416.3175 ANGLE = 3678.9523 DIHED = 5355.3776 1-4 NB = 1811.3229 1-4 EEL = 24311.7203 VDWAALS = 52162.4288 EELEC = -484916.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 111311.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318243.4250 EKtot = 77918.5400 EPtot = -396161.9650 BOND = 1368.0021 ANGLE = 3721.0152 DIHED = 5409.1507 1-4 NB = 1789.6418 1-4 EEL = 24331.8215 VDWAALS = 52290.2886 EELEC = -485071.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 111312.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318244.4403 EKtot = 78075.8193 EPtot = -396320.2596 BOND = 1329.6232 ANGLE = 3712.6200 DIHED = 5389.2911 1-4 NB = 1799.3884 1-4 EEL = 24343.4105 VDWAALS = 52942.5260 EELEC = -485837.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 111313.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318243.6475 EKtot = 77967.3983 EPtot = -396211.0458 BOND = 1366.3557 ANGLE = 3753.0965 DIHED = 5380.3737 1-4 NB = 1794.8832 1-4 EEL = 24323.8687 VDWAALS = 52226.2603 EELEC = -485055.8840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 111314.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318245.8879 EKtot = 78129.2588 EPtot = -396375.1468 BOND = 1331.6710 ANGLE = 3680.7182 DIHED = 5416.8268 1-4 NB = 1794.1892 1-4 EEL = 24392.4466 VDWAALS = 52311.9477 EELEC = -485302.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 111315.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318244.0396 EKtot = 78061.5022 EPtot = -396305.5418 BOND = 1391.9829 ANGLE = 3748.4500 DIHED = 5369.9240 1-4 NB = 1772.0218 1-4 EEL = 24332.7863 VDWAALS = 52419.3331 EELEC = -485340.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 111316.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318245.9854 EKtot = 78053.4508 EPtot = -396299.4362 BOND = 1445.8659 ANGLE = 3636.2808 DIHED = 5376.4091 1-4 NB = 1783.8047 1-4 EEL = 24342.9448 VDWAALS = 52467.0000 EELEC = -485351.7415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 111317.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318243.7322 EKtot = 78016.0377 EPtot = -396259.7698 BOND = 1395.5812 ANGLE = 3734.2722 DIHED = 5406.4074 1-4 NB = 1781.1299 1-4 EEL = 24237.7455 VDWAALS = 52141.8704 EELEC = -484956.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 111318.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318244.1382 EKtot = 78051.7666 EPtot = -396295.9048 BOND = 1418.6242 ANGLE = 3590.3374 DIHED = 5414.7211 1-4 NB = 1773.0648 1-4 EEL = 24345.6759 VDWAALS = 52832.4754 EELEC = -485670.8037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 111319.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318243.1218 EKtot = 78010.4708 EPtot = -396253.5926 BOND = 1344.4986 ANGLE = 3784.6969 DIHED = 5366.7475 1-4 NB = 1790.2462 1-4 EEL = 24334.5206 VDWAALS = 52629.5676 EELEC = -485503.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 111320.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318243.6051 EKtot = 77972.1092 EPtot = -396215.7143 BOND = 1359.6000 ANGLE = 3806.6549 DIHED = 5368.6781 1-4 NB = 1779.1200 1-4 EEL = 24289.2417 VDWAALS = 52214.3108 EELEC = -485033.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 111321.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318243.8933 EKtot = 78047.7791 EPtot = -396291.6724 BOND = 1364.0263 ANGLE = 3720.0780 DIHED = 5422.4614 1-4 NB = 1808.0558 1-4 EEL = 24338.9400 VDWAALS = 52104.2246 EELEC = -485049.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 111322.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318242.7988 EKtot = 77928.0689 EPtot = -396170.8677 BOND = 1372.0871 ANGLE = 3772.7847 DIHED = 5402.3626 1-4 NB = 1758.3484 1-4 EEL = 24346.4471 VDWAALS = 51840.4449 EELEC = -484663.3424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 111323.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318244.9433 EKtot = 78095.0789 EPtot = -396340.0221 BOND = 1452.2973 ANGLE = 3659.3300 DIHED = 5440.1669 1-4 NB = 1777.9986 1-4 EEL = 24261.5836 VDWAALS = 52084.1056 EELEC = -485015.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 111324.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318242.6410 EKtot = 77913.1264 EPtot = -396155.7675 BOND = 1393.6943 ANGLE = 3767.0917 DIHED = 5418.9290 1-4 NB = 1774.3101 1-4 EEL = 24320.5031 VDWAALS = 52787.2763 EELEC = -485617.5720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 111325.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318243.7625 EKtot = 78007.4080 EPtot = -396251.1704 BOND = 1369.7395 ANGLE = 3695.3034 DIHED = 5370.2012 1-4 NB = 1794.1377 1-4 EEL = 24334.7918 VDWAALS = 52551.6735 EELEC = -485367.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 111326.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318245.1228 EKtot = 78266.4952 EPtot = -396511.6180 BOND = 1343.2772 ANGLE = 3762.6736 DIHED = 5378.2191 1-4 NB = 1790.9387 1-4 EEL = 24330.5058 VDWAALS = 52826.3312 EELEC = -485943.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 111327.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318243.9260 EKtot = 77920.3834 EPtot = -396164.3094 BOND = 1387.2104 ANGLE = 3715.3909 DIHED = 5409.4844 1-4 NB = 1779.1892 1-4 EEL = 24317.4725 VDWAALS = 52596.3110 EELEC = -485369.3677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 111328.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318243.7213 EKtot = 77990.7047 EPtot = -396234.4259 BOND = 1408.6021 ANGLE = 3756.8006 DIHED = 5415.7629 1-4 NB = 1775.9734 1-4 EEL = 24329.7553 VDWAALS = 52646.2861 EELEC = -485567.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 111329.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318243.8116 EKtot = 77959.4383 EPtot = -396203.2499 BOND = 1366.7501 ANGLE = 3673.9585 DIHED = 5416.5202 1-4 NB = 1791.7057 1-4 EEL = 24301.6611 VDWAALS = 52804.9323 EELEC = -485558.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 111330.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318244.5916 EKtot = 77941.9631 EPtot = -396186.5546 BOND = 1363.4408 ANGLE = 3671.4622 DIHED = 5369.0642 1-4 NB = 1814.0818 1-4 EEL = 24352.2747 VDWAALS = 52655.7392 EELEC = -485412.6176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 111331.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318243.7868 EKtot = 78019.0520 EPtot = -396262.8389 BOND = 1382.2067 ANGLE = 3748.1454 DIHED = 5376.4446 1-4 NB = 1782.0636 1-4 EEL = 24281.6606 VDWAALS = 52485.0262 EELEC = -485318.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 111332.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318242.9030 EKtot = 78066.5954 EPtot = -396309.4984 BOND = 1421.8469 ANGLE = 3625.6828 DIHED = 5397.5745 1-4 NB = 1779.2376 1-4 EEL = 24311.3426 VDWAALS = 52162.2529 EELEC = -485007.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 111333.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318243.6156 EKtot = 77816.6373 EPtot = -396060.2529 BOND = 1368.0875 ANGLE = 3769.3945 DIHED = 5392.6506 1-4 NB = 1769.1624 1-4 EEL = 24268.9152 VDWAALS = 52838.2321 EELEC = -485466.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 111334.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318243.9185 EKtot = 78199.0620 EPtot = -396442.9804 BOND = 1368.8902 ANGLE = 3604.7505 DIHED = 5418.5065 1-4 NB = 1788.1094 1-4 EEL = 24390.3125 VDWAALS = 52200.2254 EELEC = -485213.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 111335.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318243.3677 EKtot = 77973.2551 EPtot = -396216.6228 BOND = 1345.1366 ANGLE = 3707.0872 DIHED = 5371.6233 1-4 NB = 1781.4871 1-4 EEL = 24317.4798 VDWAALS = 52897.8474 EELEC = -485637.2842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 111336.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318244.4342 EKtot = 78109.0531 EPtot = -396353.4873 BOND = 1357.0160 ANGLE = 3737.9750 DIHED = 5398.1336 1-4 NB = 1764.4893 1-4 EEL = 24315.7345 VDWAALS = 53020.0272 EELEC = -485946.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 111337.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318244.1934 EKtot = 78053.2676 EPtot = -396297.4610 BOND = 1373.8801 ANGLE = 3720.2248 DIHED = 5393.8286 1-4 NB = 1802.1947 1-4 EEL = 24321.0037 VDWAALS = 52325.2791 EELEC = -485233.8721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 111338.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318244.5805 EKtot = 78030.4741 EPtot = -396275.0546 BOND = 1388.2365 ANGLE = 3685.7450 DIHED = 5393.5670 1-4 NB = 1804.8217 1-4 EEL = 24335.1145 VDWAALS = 52792.8120 EELEC = -485675.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2702E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 111339.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318243.9613 EKtot = 78116.0489 EPtot = -396360.0102 BOND = 1397.7607 ANGLE = 3690.3811 DIHED = 5396.1216 1-4 NB = 1764.7081 1-4 EEL = 24293.8859 VDWAALS = 52976.3874 EELEC = -485879.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 111340.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318242.1176 EKtot = 78215.9199 EPtot = -396458.0375 BOND = 1387.4290 ANGLE = 3672.9436 DIHED = 5400.9503 1-4 NB = 1798.0242 1-4 EEL = 24285.3518 VDWAALS = 52239.0412 EELEC = -485241.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 111341.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318244.2230 EKtot = 78045.8767 EPtot = -396290.0998 BOND = 1381.2214 ANGLE = 3698.3139 DIHED = 5405.9424 1-4 NB = 1796.7983 1-4 EEL = 24297.8948 VDWAALS = 52609.0184 EELEC = -485479.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 111342.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318244.3635 EKtot = 78059.1387 EPtot = -396303.5022 BOND = 1383.4138 ANGLE = 3603.2916 DIHED = 5409.0170 1-4 NB = 1818.9059 1-4 EEL = 24337.4435 VDWAALS = 52400.5969 EELEC = -485256.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 111343.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318245.1840 EKtot = 77992.4296 EPtot = -396237.6136 BOND = 1416.0386 ANGLE = 3748.0712 DIHED = 5423.4166 1-4 NB = 1756.8888 1-4 EEL = 24309.6388 VDWAALS = 52338.4559 EELEC = -485230.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 111344.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318244.5731 EKtot = 78006.5325 EPtot = -396251.1056 BOND = 1367.4960 ANGLE = 3713.0408 DIHED = 5402.7662 1-4 NB = 1775.7780 1-4 EEL = 24277.2047 VDWAALS = 52391.1883 EELEC = -485178.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 111345.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318243.3216 EKtot = 77971.9896 EPtot = -396215.3112 BOND = 1425.8048 ANGLE = 3733.0267 DIHED = 5394.4174 1-4 NB = 1776.6384 1-4 EEL = 24297.0048 VDWAALS = 52585.7588 EELEC = -485427.9622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 111346.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318244.2028 EKtot = 78024.4170 EPtot = -396268.6198 BOND = 1377.9608 ANGLE = 3675.4319 DIHED = 5409.8249 1-4 NB = 1810.3597 1-4 EEL = 24414.8119 VDWAALS = 51976.1030 EELEC = -484933.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 111347.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318243.0741 EKtot = 78125.3964 EPtot = -396368.4705 BOND = 1400.4771 ANGLE = 3721.7198 DIHED = 5357.1895 1-4 NB = 1800.5269 1-4 EEL = 24371.0007 VDWAALS = 52124.2877 EELEC = -485143.6723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 111348.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318244.2167 EKtot = 77987.6625 EPtot = -396231.8792 BOND = 1396.8814 ANGLE = 3724.1648 DIHED = 5453.8747 1-4 NB = 1782.9922 1-4 EEL = 24342.9387 VDWAALS = 52205.1246 EELEC = -485137.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 111349.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318244.0044 EKtot = 78168.8649 EPtot = -396412.8693 BOND = 1401.3601 ANGLE = 3733.8939 DIHED = 5373.4885 1-4 NB = 1776.9493 1-4 EEL = 24341.4404 VDWAALS = 52975.6636 EELEC = -486015.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 111350.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318242.8975 EKtot = 77946.3717 EPtot = -396189.2692 BOND = 1386.9814 ANGLE = 3768.7938 DIHED = 5376.0214 1-4 NB = 1786.1234 1-4 EEL = 24357.1362 VDWAALS = 52504.2086 EELEC = -485368.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 111351.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318243.3007 EKtot = 78105.8849 EPtot = -396349.1856 BOND = 1386.1634 ANGLE = 3753.7075 DIHED = 5393.4300 1-4 NB = 1802.8569 1-4 EEL = 24317.4800 VDWAALS = 52480.1000 EELEC = -485482.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 111352.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318243.9273 EKtot = 77987.2819 EPtot = -396231.2092 BOND = 1411.5038 ANGLE = 3707.1001 DIHED = 5436.2858 1-4 NB = 1792.6810 1-4 EEL = 24243.8755 VDWAALS = 52555.9244 EELEC = -485378.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 111353.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318244.4273 EKtot = 78102.4077 EPtot = -396346.8351 BOND = 1414.4845 ANGLE = 3721.4038 DIHED = 5417.5556 1-4 NB = 1755.9753 1-4 EEL = 24265.1156 VDWAALS = 52517.7220 EELEC = -485439.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 111354.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318245.0011 EKtot = 78127.8918 EPtot = -396372.8929 BOND = 1394.8784 ANGLE = 3690.7669 DIHED = 5384.8505 1-4 NB = 1810.6690 1-4 EEL = 24371.0594 VDWAALS = 52515.3534 EELEC = -485540.4707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 111355.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318243.0822 EKtot = 77894.9371 EPtot = -396138.0193 BOND = 1336.7187 ANGLE = 3724.8803 DIHED = 5423.8725 1-4 NB = 1792.6409 1-4 EEL = 24369.2238 VDWAALS = 52491.9041 EELEC = -485277.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 111356.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318244.1885 EKtot = 78174.0763 EPtot = -396418.2648 BOND = 1388.5590 ANGLE = 3750.2606 DIHED = 5447.4923 1-4 NB = 1789.7447 1-4 EEL = 24335.2478 VDWAALS = 52653.7586 EELEC = -485783.3278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 111357.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318244.0871 EKtot = 78243.7206 EPtot = -396487.8078 BOND = 1387.5962 ANGLE = 3779.8238 DIHED = 5408.6316 1-4 NB = 1793.1240 1-4 EEL = 24355.6780 VDWAALS = 52412.9732 EELEC = -485625.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 111358.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318243.4556 EKtot = 77839.3301 EPtot = -396082.7858 BOND = 1356.4443 ANGLE = 3763.3925 DIHED = 5413.6856 1-4 NB = 1820.3153 1-4 EEL = 24396.8362 VDWAALS = 52603.6461 EELEC = -485437.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 111359.000 TEMP(K) = 299.36 PRESS = 0.0 Etot = -318242.3607 EKtot = 77533.0960 EPtot = -395775.4567 BOND = 1431.1320 ANGLE = 3695.3838 DIHED = 5392.8668 1-4 NB = 1796.2672 1-4 EEL = 24311.1732 VDWAALS = 52661.7318 EELEC = -485064.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 111360.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318244.2166 EKtot = 78168.3782 EPtot = -396412.5948 BOND = 1375.1993 ANGLE = 3673.5117 DIHED = 5405.9360 1-4 NB = 1768.5832 1-4 EEL = 24309.0154 VDWAALS = 52295.8000 EELEC = -485240.6404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 111361.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318245.3108 EKtot = 78005.0412 EPtot = -396250.3520 BOND = 1370.9959 ANGLE = 3611.6381 DIHED = 5452.5788 1-4 NB = 1766.9716 1-4 EEL = 24325.7284 VDWAALS = 52574.4081 EELEC = -485352.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 111362.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318245.1756 EKtot = 78093.0015 EPtot = -396338.1771 BOND = 1352.1143 ANGLE = 3703.6923 DIHED = 5411.3217 1-4 NB = 1782.7115 1-4 EEL = 24332.1555 VDWAALS = 52499.5040 EELEC = -485419.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 111363.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318243.2644 EKtot = 78086.8958 EPtot = -396330.1602 BOND = 1381.0989 ANGLE = 3670.2007 DIHED = 5419.2883 1-4 NB = 1784.4162 1-4 EEL = 24313.2995 VDWAALS = 52248.4274 EELEC = -485146.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 111364.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318243.6198 EKtot = 78027.7052 EPtot = -396271.3250 BOND = 1408.0731 ANGLE = 3679.4112 DIHED = 5478.3056 1-4 NB = 1776.8595 1-4 EEL = 24263.9311 VDWAALS = 52359.5154 EELEC = -485237.4210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 111365.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318243.9895 EKtot = 78000.0507 EPtot = -396244.0402 BOND = 1427.3022 ANGLE = 3694.0412 DIHED = 5415.6106 1-4 NB = 1806.0803 1-4 EEL = 24254.0644 VDWAALS = 52043.3631 EELEC = -484884.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 111366.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318243.3268 EKtot = 77815.7384 EPtot = -396059.0652 BOND = 1358.7396 ANGLE = 3699.5511 DIHED = 5430.6501 1-4 NB = 1774.3795 1-4 EEL = 24346.4236 VDWAALS = 52298.0256 EELEC = -484966.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 111367.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318243.5174 EKtot = 77919.1807 EPtot = -396162.6982 BOND = 1472.3818 ANGLE = 3781.3506 DIHED = 5389.9274 1-4 NB = 1751.5635 1-4 EEL = 24307.3157 VDWAALS = 52071.6571 EELEC = -484936.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 111368.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318243.1216 EKtot = 78120.8507 EPtot = -396363.9723 BOND = 1447.7302 ANGLE = 3657.9251 DIHED = 5395.5876 1-4 NB = 1787.9908 1-4 EEL = 24394.1527 VDWAALS = 52616.6773 EELEC = -485664.0360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 111369.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318243.4849 EKtot = 78336.2825 EPtot = -396579.7674 BOND = 1414.9648 ANGLE = 3643.8743 DIHED = 5411.2371 1-4 NB = 1771.7357 1-4 EEL = 24355.2833 VDWAALS = 52377.8041 EELEC = -485554.6667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 111370.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318243.5086 EKtot = 78170.1898 EPtot = -396413.6984 BOND = 1412.3621 ANGLE = 3686.3636 DIHED = 5410.2601 1-4 NB = 1768.7905 1-4 EEL = 24310.8951 VDWAALS = 53206.7650 EELEC = -486209.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 111371.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318244.5459 EKtot = 78275.5273 EPtot = -396520.0732 BOND = 1481.6524 ANGLE = 3643.1865 DIHED = 5386.2864 1-4 NB = 1776.9172 1-4 EEL = 24348.2183 VDWAALS = 52289.6126 EELEC = -485445.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 111372.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318243.1785 EKtot = 77736.5365 EPtot = -395979.7150 BOND = 1420.0333 ANGLE = 3727.7785 DIHED = 5413.7248 1-4 NB = 1795.4318 1-4 EEL = 24362.5831 VDWAALS = 52544.2878 EELEC = -485243.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 111373.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318242.0231 EKtot = 78077.8753 EPtot = -396319.8983 BOND = 1384.4559 ANGLE = 3698.0935 DIHED = 5444.5068 1-4 NB = 1797.8024 1-4 EEL = 24321.7765 VDWAALS = 52514.0670 EELEC = -485480.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 111374.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318244.2748 EKtot = 77979.8352 EPtot = -396224.1100 BOND = 1378.5971 ANGLE = 3671.0321 DIHED = 5391.2209 1-4 NB = 1762.3808 1-4 EEL = 24391.2869 VDWAALS = 51525.5146 EELEC = -484344.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 111375.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318243.8228 EKtot = 78118.6045 EPtot = -396362.4273 BOND = 1363.9421 ANGLE = 3658.6544 DIHED = 5415.7179 1-4 NB = 1781.3328 1-4 EEL = 24299.7351 VDWAALS = 52189.4913 EELEC = -485071.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 111376.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318244.9036 EKtot = 78157.5701 EPtot = -396402.4736 BOND = 1357.2593 ANGLE = 3696.0684 DIHED = 5405.6669 1-4 NB = 1790.3728 1-4 EEL = 24347.0369 VDWAALS = 51997.8556 EELEC = -484996.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 111377.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318244.9747 EKtot = 78214.8114 EPtot = -396459.7860 BOND = 1328.2385 ANGLE = 3664.3160 DIHED = 5392.9084 1-4 NB = 1802.5689 1-4 EEL = 24350.8401 VDWAALS = 52330.7304 EELEC = -485329.3882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 111378.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318245.5621 EKtot = 78353.2222 EPtot = -396598.7843 BOND = 1368.9098 ANGLE = 3648.1695 DIHED = 5401.7862 1-4 NB = 1791.3825 1-4 EEL = 24341.7928 VDWAALS = 51971.5421 EELEC = -485122.3670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 111379.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318245.8297 EKtot = 78185.0469 EPtot = -396430.8766 BOND = 1377.3265 ANGLE = 3667.0602 DIHED = 5399.7284 1-4 NB = 1773.4184 1-4 EEL = 24350.8932 VDWAALS = 52328.3592 EELEC = -485327.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 111380.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318244.7421 EKtot = 77915.3012 EPtot = -396160.0433 BOND = 1386.7018 ANGLE = 3691.3889 DIHED = 5446.2936 1-4 NB = 1778.6821 1-4 EEL = 24330.8310 VDWAALS = 51743.8587 EELEC = -484537.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 111381.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318243.7089 EKtot = 78014.5056 EPtot = -396258.2145 BOND = 1369.6769 ANGLE = 3730.6146 DIHED = 5390.5170 1-4 NB = 1809.0954 1-4 EEL = 24356.2524 VDWAALS = 52227.8998 EELEC = -485142.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 111382.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318244.9241 EKtot = 77923.3905 EPtot = -396168.3147 BOND = 1313.2793 ANGLE = 3673.0598 DIHED = 5402.9014 1-4 NB = 1802.3977 1-4 EEL = 24357.4106 VDWAALS = 52369.5318 EELEC = -485086.8952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 111383.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318245.5629 EKtot = 78159.3945 EPtot = -396404.9573 BOND = 1370.6385 ANGLE = 3674.6134 DIHED = 5403.2331 1-4 NB = 1753.6522 1-4 EEL = 24370.2467 VDWAALS = 52435.4285 EELEC = -485412.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 111384.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318244.2151 EKtot = 77984.1061 EPtot = -396228.3212 BOND = 1310.2757 ANGLE = 3782.8020 DIHED = 5404.0028 1-4 NB = 1791.4402 1-4 EEL = 24323.3009 VDWAALS = 52607.4232 EELEC = -485447.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 111385.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318244.1322 EKtot = 78048.0855 EPtot = -396292.2177 BOND = 1353.3673 ANGLE = 3697.1598 DIHED = 5380.4971 1-4 NB = 1807.2351 1-4 EEL = 24364.2404 VDWAALS = 52820.7827 EELEC = -485715.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 111386.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318245.3158 EKtot = 78093.1742 EPtot = -396338.4900 BOND = 1351.6203 ANGLE = 3661.9032 DIHED = 5421.1967 1-4 NB = 1775.1924 1-4 EEL = 24346.0507 VDWAALS = 52194.1668 EELEC = -485088.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 111387.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318245.9485 EKtot = 78117.2302 EPtot = -396363.1788 BOND = 1382.5534 ANGLE = 3627.3320 DIHED = 5436.9200 1-4 NB = 1777.5371 1-4 EEL = 24315.2310 VDWAALS = 52070.0342 EELEC = -484972.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 111388.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318245.8202 EKtot = 77937.7374 EPtot = -396183.5576 BOND = 1338.3028 ANGLE = 3642.1391 DIHED = 5409.0521 1-4 NB = 1831.1755 1-4 EEL = 24416.5311 VDWAALS = 52463.7002 EELEC = -485284.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 111389.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318244.2796 EKtot = 78033.4168 EPtot = -396277.6964 BOND = 1422.6247 ANGLE = 3629.8851 DIHED = 5449.9178 1-4 NB = 1771.9064 1-4 EEL = 24346.8259 VDWAALS = 52559.3236 EELEC = -485458.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 111390.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318246.0369 EKtot = 78186.1489 EPtot = -396432.1858 BOND = 1413.1813 ANGLE = 3643.1842 DIHED = 5423.5377 1-4 NB = 1758.3995 1-4 EEL = 24231.1726 VDWAALS = 52523.2470 EELEC = -485424.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 111391.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318244.3943 EKtot = 77816.1804 EPtot = -396060.5747 BOND = 1374.7856 ANGLE = 3716.4927 DIHED = 5396.8692 1-4 NB = 1780.8659 1-4 EEL = 24346.9514 VDWAALS = 51878.5676 EELEC = -484555.1071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 111392.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318243.4899 EKtot = 77697.5373 EPtot = -395941.0272 BOND = 1412.7026 ANGLE = 3687.8260 DIHED = 5419.8616 1-4 NB = 1797.2240 1-4 EEL = 24303.1624 VDWAALS = 52326.8858 EELEC = -484888.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 111393.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318245.3729 EKtot = 78119.9954 EPtot = -396365.3682 BOND = 1411.1903 ANGLE = 3633.4432 DIHED = 5365.0797 1-4 NB = 1764.1426 1-4 EEL = 24342.1361 VDWAALS = 52371.3931 EELEC = -485252.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 111394.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318244.2158 EKtot = 78106.5564 EPtot = -396350.7723 BOND = 1402.1925 ANGLE = 3666.7078 DIHED = 5446.3887 1-4 NB = 1767.8763 1-4 EEL = 24262.2571 VDWAALS = 52434.3937 EELEC = -485330.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 111395.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318244.6550 EKtot = 77880.0657 EPtot = -396124.7208 BOND = 1385.3644 ANGLE = 3690.8502 DIHED = 5409.3518 1-4 NB = 1775.2006 1-4 EEL = 24338.1457 VDWAALS = 52221.6638 EELEC = -484945.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 111396.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318244.9149 EKtot = 78087.3927 EPtot = -396332.3076 BOND = 1393.5785 ANGLE = 3720.0392 DIHED = 5397.6384 1-4 NB = 1779.9974 1-4 EEL = 24266.8255 VDWAALS = 52130.5206 EELEC = -485020.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 111397.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318245.2664 EKtot = 78103.2989 EPtot = -396348.5653 BOND = 1340.0142 ANGLE = 3712.4756 DIHED = 5405.4444 1-4 NB = 1801.3455 1-4 EEL = 24357.8431 VDWAALS = 52880.4770 EELEC = -485846.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 111398.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318245.5496 EKtot = 78105.4012 EPtot = -396350.9507 BOND = 1382.4806 ANGLE = 3694.5592 DIHED = 5385.9225 1-4 NB = 1794.8267 1-4 EEL = 24371.8658 VDWAALS = 52725.6644 EELEC = -485706.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 111399.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318241.6689 EKtot = 77834.0653 EPtot = -396075.7341 BOND = 1395.3163 ANGLE = 3709.1361 DIHED = 5412.3587 1-4 NB = 1791.6620 1-4 EEL = 24380.8965 VDWAALS = 52184.2284 EELEC = -484949.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 111400.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318244.0394 EKtot = 78118.2714 EPtot = -396362.3108 BOND = 1361.8653 ANGLE = 3756.4517 DIHED = 5431.1559 1-4 NB = 1791.4457 1-4 EEL = 24265.3173 VDWAALS = 52088.8052 EELEC = -485057.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 111401.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318244.6563 EKtot = 77916.1607 EPtot = -396160.8170 BOND = 1406.3366 ANGLE = 3668.3466 DIHED = 5392.2415 1-4 NB = 1787.3521 1-4 EEL = 24311.2153 VDWAALS = 52351.7483 EELEC = -485078.0573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 111402.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318244.8555 EKtot = 77887.4158 EPtot = -396132.2713 BOND = 1394.2585 ANGLE = 3644.7692 DIHED = 5430.3244 1-4 NB = 1778.4603 1-4 EEL = 24375.1874 VDWAALS = 52089.4773 EELEC = -484844.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 111403.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318243.7861 EKtot = 77860.5571 EPtot = -396104.3431 BOND = 1359.7326 ANGLE = 3654.0716 DIHED = 5390.8127 1-4 NB = 1786.5761 1-4 EEL = 24354.6173 VDWAALS = 52257.6965 EELEC = -484907.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 111404.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318243.8813 EKtot = 77825.8985 EPtot = -396069.7798 BOND = 1367.4420 ANGLE = 3688.3800 DIHED = 5367.9417 1-4 NB = 1797.2372 1-4 EEL = 24339.3539 VDWAALS = 52190.0630 EELEC = -484820.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 111405.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318244.0506 EKtot = 78074.7517 EPtot = -396318.8023 BOND = 1398.8620 ANGLE = 3614.7354 DIHED = 5425.9086 1-4 NB = 1783.6358 1-4 EEL = 24370.3804 VDWAALS = 52739.4569 EELEC = -485651.7815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 111406.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318245.2334 EKtot = 78133.8959 EPtot = -396379.1293 BOND = 1354.1861 ANGLE = 3752.2245 DIHED = 5447.3550 1-4 NB = 1792.5529 1-4 EEL = 24275.9931 VDWAALS = 52579.4197 EELEC = -485580.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 111407.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318245.8854 EKtot = 78225.5714 EPtot = -396471.4568 BOND = 1432.4128 ANGLE = 3612.5838 DIHED = 5387.8003 1-4 NB = 1786.6903 1-4 EEL = 24341.7559 VDWAALS = 52612.7499 EELEC = -485645.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 111408.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318244.6999 EKtot = 77916.5111 EPtot = -396161.2110 BOND = 1412.3297 ANGLE = 3662.8221 DIHED = 5397.5015 1-4 NB = 1778.1955 1-4 EEL = 24349.6352 VDWAALS = 52378.9795 EELEC = -485140.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 111409.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318244.0660 EKtot = 77905.5526 EPtot = -396149.6186 BOND = 1405.2583 ANGLE = 3680.5046 DIHED = 5412.6369 1-4 NB = 1772.7818 1-4 EEL = 24335.6760 VDWAALS = 52081.0868 EELEC = -484837.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 111410.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318244.6557 EKtot = 77861.9290 EPtot = -396106.5846 BOND = 1405.6581 ANGLE = 3712.0077 DIHED = 5438.3788 1-4 NB = 1772.6923 1-4 EEL = 24354.8086 VDWAALS = 52673.5451 EELEC = -485463.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 111411.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318244.0677 EKtot = 78128.2149 EPtot = -396372.2826 BOND = 1406.2277 ANGLE = 3704.1481 DIHED = 5398.5442 1-4 NB = 1782.9027 1-4 EEL = 24251.3626 VDWAALS = 52911.3799 EELEC = -485826.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 111412.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318244.3702 EKtot = 77927.5780 EPtot = -396171.9482 BOND = 1436.6672 ANGLE = 3749.4932 DIHED = 5399.9353 1-4 NB = 1756.7454 1-4 EEL = 24285.4634 VDWAALS = 52017.6324 EELEC = -484817.8851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 111413.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318243.8757 EKtot = 77728.1987 EPtot = -395972.0744 BOND = 1394.2926 ANGLE = 3728.6586 DIHED = 5408.7438 1-4 NB = 1750.8887 1-4 EEL = 24293.6628 VDWAALS = 52672.1800 EELEC = -485220.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 111414.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318244.9410 EKtot = 77848.3351 EPtot = -396093.2762 BOND = 1378.1476 ANGLE = 3723.7431 DIHED = 5378.4782 1-4 NB = 1788.6189 1-4 EEL = 24326.0432 VDWAALS = 52461.4657 EELEC = -485149.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 111415.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318246.0434 EKtot = 78036.7992 EPtot = -396282.8426 BOND = 1420.3428 ANGLE = 3713.0285 DIHED = 5371.1153 1-4 NB = 1784.9076 1-4 EEL = 24327.5119 VDWAALS = 51960.0590 EELEC = -484859.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 111416.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318244.4080 EKtot = 78216.0783 EPtot = -396460.4863 BOND = 1422.3841 ANGLE = 3761.8639 DIHED = 5445.4623 1-4 NB = 1751.7081 1-4 EEL = 24245.9307 VDWAALS = 52755.8165 EELEC = -485843.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 111417.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318246.2030 EKtot = 78270.4082 EPtot = -396516.6112 BOND = 1406.9220 ANGLE = 3685.6739 DIHED = 5386.4085 1-4 NB = 1779.4324 1-4 EEL = 24318.1180 VDWAALS = 52622.4428 EELEC = -485715.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 111418.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318245.7300 EKtot = 77997.8671 EPtot = -396243.5971 BOND = 1399.2404 ANGLE = 3649.2904 DIHED = 5355.1607 1-4 NB = 1786.0541 1-4 EEL = 24431.5771 VDWAALS = 51759.6094 EELEC = -484624.5292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 111419.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -318243.9647 EKtot = 77697.3449 EPtot = -395941.3095 BOND = 1395.2130 ANGLE = 3689.6765 DIHED = 5423.2423 1-4 NB = 1783.7201 1-4 EEL = 24336.3373 VDWAALS = 52462.9067 EELEC = -485032.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 111420.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318245.0160 EKtot = 78043.6733 EPtot = -396288.6894 BOND = 1403.3901 ANGLE = 3632.7358 DIHED = 5392.0041 1-4 NB = 1798.4367 1-4 EEL = 24388.8183 VDWAALS = 52223.2762 EELEC = -485127.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 111421.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318243.1483 EKtot = 77937.5233 EPtot = -396180.6716 BOND = 1395.9554 ANGLE = 3670.4532 DIHED = 5378.0197 1-4 NB = 1813.4836 1-4 EEL = 24364.1477 VDWAALS = 52646.4361 EELEC = -485449.1674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 111422.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318244.5856 EKtot = 77693.4600 EPtot = -395938.0456 BOND = 1406.8880 ANGLE = 3663.8456 DIHED = 5428.4973 1-4 NB = 1778.2683 1-4 EEL = 24333.2539 VDWAALS = 52671.3446 EELEC = -485220.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 111423.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318244.7370 EKtot = 77784.1857 EPtot = -396028.9227 BOND = 1412.7371 ANGLE = 3718.1096 DIHED = 5396.9448 1-4 NB = 1807.7819 1-4 EEL = 24360.9546 VDWAALS = 52557.0688 EELEC = -485282.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 111424.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318244.5958 EKtot = 78193.6382 EPtot = -396438.2340 BOND = 1430.4380 ANGLE = 3712.1552 DIHED = 5383.7574 1-4 NB = 1786.9834 1-4 EEL = 24305.8179 VDWAALS = 52241.7415 EELEC = -485299.1274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 111425.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318244.7914 EKtot = 77973.8379 EPtot = -396218.6293 BOND = 1417.2477 ANGLE = 3648.8905 DIHED = 5415.6350 1-4 NB = 1767.2720 1-4 EEL = 24344.0755 VDWAALS = 52429.2047 EELEC = -485240.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 111426.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318243.1336 EKtot = 78126.1248 EPtot = -396369.2584 BOND = 1352.0830 ANGLE = 3678.3713 DIHED = 5451.2934 1-4 NB = 1784.4293 1-4 EEL = 24353.4830 VDWAALS = 52306.6805 EELEC = -485295.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 111427.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318244.3254 EKtot = 77975.0270 EPtot = -396219.3523 BOND = 1415.4982 ANGLE = 3707.1758 DIHED = 5399.9401 1-4 NB = 1753.2000 1-4 EEL = 24295.4102 VDWAALS = 52395.5496 EELEC = -485186.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 111428.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318244.6377 EKtot = 77944.9535 EPtot = -396189.5912 BOND = 1373.4470 ANGLE = 3672.9059 DIHED = 5409.2972 1-4 NB = 1774.7121 1-4 EEL = 24356.6038 VDWAALS = 52366.7632 EELEC = -485143.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 111429.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318244.5072 EKtot = 78041.0592 EPtot = -396285.5663 BOND = 1355.6199 ANGLE = 3624.5894 DIHED = 5415.7102 1-4 NB = 1768.6508 1-4 EEL = 24244.8030 VDWAALS = 52488.7823 EELEC = -485183.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 111430.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318244.1944 EKtot = 78040.8322 EPtot = -396285.0267 BOND = 1411.7646 ANGLE = 3592.8028 DIHED = 5383.1297 1-4 NB = 1779.6283 1-4 EEL = 24385.6609 VDWAALS = 52576.8081 EELEC = -485414.8210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 111431.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318243.1389 EKtot = 78173.7720 EPtot = -396416.9110 BOND = 1351.0476 ANGLE = 3710.5362 DIHED = 5375.7135 1-4 NB = 1783.5181 1-4 EEL = 24374.7335 VDWAALS = 52194.7222 EELEC = -485207.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 111432.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318244.5302 EKtot = 77756.5250 EPtot = -396001.0552 BOND = 1351.9783 ANGLE = 3730.1538 DIHED = 5377.6088 1-4 NB = 1773.6512 1-4 EEL = 24394.1039 VDWAALS = 51649.1458 EELEC = -484277.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 111433.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318243.7036 EKtot = 78093.5908 EPtot = -396337.2944 BOND = 1368.0343 ANGLE = 3662.0213 DIHED = 5393.8892 1-4 NB = 1789.5224 1-4 EEL = 24327.1472 VDWAALS = 51908.3805 EELEC = -484786.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 111434.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318245.9307 EKtot = 78145.5110 EPtot = -396391.4418 BOND = 1410.7593 ANGLE = 3632.5558 DIHED = 5398.3805 1-4 NB = 1784.9953 1-4 EEL = 24331.5908 VDWAALS = 52340.9364 EELEC = -485290.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 111435.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318243.7048 EKtot = 78178.1449 EPtot = -396421.8497 BOND = 1441.2389 ANGLE = 3736.2403 DIHED = 5388.0701 1-4 NB = 1763.5693 1-4 EEL = 24260.8613 VDWAALS = 52327.1838 EELEC = -485339.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 111436.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318245.2270 EKtot = 78206.7876 EPtot = -396452.0146 BOND = 1476.1361 ANGLE = 3616.9899 DIHED = 5413.2963 1-4 NB = 1785.2455 1-4 EEL = 24266.1204 VDWAALS = 52253.9343 EELEC = -485263.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2001E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 111437.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318245.3172 EKtot = 78054.7919 EPtot = -396300.1091 BOND = 1400.6662 ANGLE = 3677.6560 DIHED = 5414.4114 1-4 NB = 1794.6560 1-4 EEL = 24287.7676 VDWAALS = 52886.1374 EELEC = -485761.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 111438.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318245.2570 EKtot = 78184.1543 EPtot = -396429.4114 BOND = 1410.8187 ANGLE = 3660.5789 DIHED = 5385.9562 1-4 NB = 1790.3940 1-4 EEL = 24303.5141 VDWAALS = 52215.9909 EELEC = -485196.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 111439.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318245.4207 EKtot = 78257.3075 EPtot = -396502.7283 BOND = 1360.4753 ANGLE = 3715.6809 DIHED = 5375.1654 1-4 NB = 1811.3947 1-4 EEL = 24306.8414 VDWAALS = 52901.6355 EELEC = -485973.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 111440.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318245.0756 EKtot = 78008.1191 EPtot = -396253.1948 BOND = 1413.9677 ANGLE = 3727.4462 DIHED = 5402.1343 1-4 NB = 1782.3744 1-4 EEL = 24240.1969 VDWAALS = 52484.5788 EELEC = -485303.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 111441.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318245.4896 EKtot = 77987.3324 EPtot = -396232.8220 BOND = 1382.5767 ANGLE = 3639.8912 DIHED = 5391.8536 1-4 NB = 1814.9326 1-4 EEL = 24405.0428 VDWAALS = 52468.4729 EELEC = -485335.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 111442.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318244.5370 EKtot = 77981.8679 EPtot = -396226.4049 BOND = 1418.3387 ANGLE = 3731.0853 DIHED = 5393.9558 1-4 NB = 1804.4090 1-4 EEL = 24328.9800 VDWAALS = 52640.1776 EELEC = -485543.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 111443.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318245.4811 EKtot = 78080.3057 EPtot = -396325.7868 BOND = 1375.0417 ANGLE = 3697.7839 DIHED = 5405.6787 1-4 NB = 1781.1784 1-4 EEL = 24292.9876 VDWAALS = 52146.3527 EELEC = -485024.8098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 111444.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318244.2299 EKtot = 78191.0698 EPtot = -396435.2997 BOND = 1386.3038 ANGLE = 3688.1960 DIHED = 5361.0866 1-4 NB = 1774.2377 1-4 EEL = 24359.0265 VDWAALS = 52826.3862 EELEC = -485830.5366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 111445.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318246.1879 EKtot = 78227.3137 EPtot = -396473.5016 BOND = 1361.4233 ANGLE = 3723.2094 DIHED = 5417.7614 1-4 NB = 1788.7376 1-4 EEL = 24306.4261 VDWAALS = 51901.2197 EELEC = -484972.2791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 111446.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318245.2990 EKtot = 77943.0245 EPtot = -396188.3234 BOND = 1414.7165 ANGLE = 3700.1221 DIHED = 5407.1778 1-4 NB = 1794.0529 1-4 EEL = 24271.8464 VDWAALS = 52648.3491 EELEC = -485424.5882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 111447.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318243.2458 EKtot = 77914.0551 EPtot = -396157.3010 BOND = 1399.6889 ANGLE = 3761.5040 DIHED = 5397.8252 1-4 NB = 1787.3570 1-4 EEL = 24260.0316 VDWAALS = 53081.2493 EELEC = -485844.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 111448.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318245.2044 EKtot = 78049.5508 EPtot = -396294.7552 BOND = 1387.0278 ANGLE = 3704.5823 DIHED = 5457.2736 1-4 NB = 1788.5406 1-4 EEL = 24300.1222 VDWAALS = 52730.0712 EELEC = -485662.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 111449.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318243.9367 EKtot = 77969.3763 EPtot = -396213.3130 BOND = 1391.7008 ANGLE = 3688.1934 DIHED = 5422.0512 1-4 NB = 1775.8639 1-4 EEL = 24238.1781 VDWAALS = 52004.3188 EELEC = -484733.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 111450.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318243.1837 EKtot = 78019.4282 EPtot = -396262.6119 BOND = 1388.6556 ANGLE = 3725.6526 DIHED = 5437.2406 1-4 NB = 1801.9571 1-4 EEL = 24347.4874 VDWAALS = 52550.6068 EELEC = -485514.2119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3671E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 111451.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318244.5454 EKtot = 78269.2128 EPtot = -396513.7582 BOND = 1380.8477 ANGLE = 3639.4924 DIHED = 5433.0777 1-4 NB = 1796.9640 1-4 EEL = 24312.5375 VDWAALS = 52689.7746 EELEC = -485766.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 111452.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318243.1259 EKtot = 77978.6297 EPtot = -396221.7555 BOND = 1377.8199 ANGLE = 3700.2546 DIHED = 5434.0976 1-4 NB = 1780.5616 1-4 EEL = 24275.3515 VDWAALS = 52420.7139 EELEC = -485210.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 111453.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318244.1682 EKtot = 78058.8286 EPtot = -396302.9968 BOND = 1364.7545 ANGLE = 3705.7751 DIHED = 5437.7926 1-4 NB = 1786.2592 1-4 EEL = 24368.1371 VDWAALS = 52649.8352 EELEC = -485615.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 111454.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318242.6528 EKtot = 77882.6379 EPtot = -396125.2907 BOND = 1408.4341 ANGLE = 3685.8105 DIHED = 5418.5149 1-4 NB = 1774.8088 1-4 EEL = 24353.3594 VDWAALS = 52342.8053 EELEC = -485109.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 111455.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318244.2744 EKtot = 78048.1865 EPtot = -396292.4608 BOND = 1345.6310 ANGLE = 3699.1762 DIHED = 5448.5199 1-4 NB = 1786.2577 1-4 EEL = 24379.8004 VDWAALS = 53122.6146 EELEC = -486074.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 111456.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318243.7108 EKtot = 78148.0892 EPtot = -396391.7999 BOND = 1323.9321 ANGLE = 3766.3413 DIHED = 5390.6139 1-4 NB = 1780.9033 1-4 EEL = 24320.4744 VDWAALS = 52652.3900 EELEC = -485626.4551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 111457.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318245.4799 EKtot = 78149.6905 EPtot = -396395.1705 BOND = 1435.9649 ANGLE = 3683.9637 DIHED = 5431.1230 1-4 NB = 1775.4321 1-4 EEL = 24397.7556 VDWAALS = 52424.4042 EELEC = -485543.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 111458.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318244.0901 EKtot = 78005.1097 EPtot = -396249.1998 BOND = 1365.2505 ANGLE = 3771.9858 DIHED = 5399.0385 1-4 NB = 1801.1726 1-4 EEL = 24373.0813 VDWAALS = 53049.9415 EELEC = -486009.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 111459.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318245.2765 EKtot = 78097.2073 EPtot = -396342.4839 BOND = 1393.7650 ANGLE = 3682.5588 DIHED = 5442.0713 1-4 NB = 1796.3686 1-4 EEL = 24306.3890 VDWAALS = 52079.1264 EELEC = -485042.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 111460.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318243.2632 EKtot = 77833.4161 EPtot = -396076.6793 BOND = 1365.9368 ANGLE = 3744.3368 DIHED = 5432.2233 1-4 NB = 1811.1250 1-4 EEL = 24331.6833 VDWAALS = 52343.7795 EELEC = -485105.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 111461.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318244.5582 EKtot = 77740.2894 EPtot = -395984.8476 BOND = 1437.0354 ANGLE = 3721.2449 DIHED = 5443.7795 1-4 NB = 1751.5758 1-4 EEL = 24213.0565 VDWAALS = 51969.8474 EELEC = -484521.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 111462.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318243.6165 EKtot = 78200.2794 EPtot = -396443.8959 BOND = 1398.9632 ANGLE = 3726.2349 DIHED = 5431.0690 1-4 NB = 1768.0114 1-4 EEL = 24272.9346 VDWAALS = 52831.3613 EELEC = -485872.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 111463.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318243.7326 EKtot = 78186.7336 EPtot = -396430.4662 BOND = 1381.3745 ANGLE = 3777.6882 DIHED = 5422.3826 1-4 NB = 1758.8612 1-4 EEL = 24279.1899 VDWAALS = 52410.7386 EELEC = -485460.7012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 111464.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318243.9643 EKtot = 78074.3308 EPtot = -396318.2951 BOND = 1406.4758 ANGLE = 3683.0322 DIHED = 5410.6556 1-4 NB = 1802.2535 1-4 EEL = 24403.9998 VDWAALS = 51566.4435 EELEC = -484591.1556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 111465.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318245.7134 EKtot = 77959.4307 EPtot = -396205.1441 BOND = 1407.8989 ANGLE = 3703.4047 DIHED = 5470.6375 1-4 NB = 1763.3421 1-4 EEL = 24242.9979 VDWAALS = 51888.3623 EELEC = -484681.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3421E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 111466.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -318244.1442 EKtot = 77638.7684 EPtot = -395882.9126 BOND = 1359.6734 ANGLE = 3763.0207 DIHED = 5409.0327 1-4 NB = 1783.3600 1-4 EEL = 24274.6522 VDWAALS = 52596.9516 EELEC = -485069.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 111467.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318242.9643 EKtot = 78001.2437 EPtot = -396244.2079 BOND = 1383.9484 ANGLE = 3708.4478 DIHED = 5401.9576 1-4 NB = 1813.1259 1-4 EEL = 24372.4838 VDWAALS = 52773.9944 EELEC = -485698.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 111468.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318243.8757 EKtot = 77902.3761 EPtot = -396146.2518 BOND = 1449.8243 ANGLE = 3708.2852 DIHED = 5393.3787 1-4 NB = 1810.9738 1-4 EEL = 24281.2546 VDWAALS = 52447.8948 EELEC = -485237.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 111469.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318244.9064 EKtot = 78444.5504 EPtot = -396689.4568 BOND = 1439.2099 ANGLE = 3752.3210 DIHED = 5420.0981 1-4 NB = 1788.6221 1-4 EEL = 24209.2642 VDWAALS = 52570.4351 EELEC = -485869.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 111470.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318246.1583 EKtot = 78072.3597 EPtot = -396318.5181 BOND = 1393.3946 ANGLE = 3704.6268 DIHED = 5383.3198 1-4 NB = 1792.4644 1-4 EEL = 24362.9430 VDWAALS = 52269.1101 EELEC = -485224.3768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 111471.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318244.6268 EKtot = 78298.9431 EPtot = -396543.5698 BOND = 1390.5181 ANGLE = 3731.6594 DIHED = 5419.7539 1-4 NB = 1813.8185 1-4 EEL = 24336.7158 VDWAALS = 52132.5652 EELEC = -485368.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 111472.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318246.0832 EKtot = 78274.9602 EPtot = -396521.0433 BOND = 1377.0611 ANGLE = 3742.4984 DIHED = 5465.2399 1-4 NB = 1786.8438 1-4 EEL = 24312.0068 VDWAALS = 52384.7021 EELEC = -485589.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7142E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 111473.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318245.0289 EKtot = 78008.0497 EPtot = -396253.0786 BOND = 1412.0218 ANGLE = 3798.2205 DIHED = 5424.6582 1-4 NB = 1773.9433 1-4 EEL = 24313.0562 VDWAALS = 52391.1621 EELEC = -485366.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 111474.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318245.0292 EKtot = 78210.5747 EPtot = -396455.6039 BOND = 1396.6487 ANGLE = 3689.6966 DIHED = 5398.1158 1-4 NB = 1811.6167 1-4 EEL = 24369.8944 VDWAALS = 52334.2339 EELEC = -485455.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2079E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 111475.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318244.4131 EKtot = 77932.7738 EPtot = -396177.1869 BOND = 1429.5748 ANGLE = 3780.4118 DIHED = 5396.9756 1-4 NB = 1785.4644 1-4 EEL = 24302.8980 VDWAALS = 52151.3796 EELEC = -485023.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 111476.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318245.2007 EKtot = 78048.5715 EPtot = -396293.7722 BOND = 1424.6317 ANGLE = 3750.7553 DIHED = 5402.8315 1-4 NB = 1767.9847 1-4 EEL = 24261.4259 VDWAALS = 52388.9140 EELEC = -485290.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 111477.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318242.0877 EKtot = 77994.6090 EPtot = -396236.6968 BOND = 1436.3319 ANGLE = 3661.8064 DIHED = 5426.5142 1-4 NB = 1767.2921 1-4 EEL = 24266.7193 VDWAALS = 52497.8136 EELEC = -485293.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 111478.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318244.9321 EKtot = 78026.4825 EPtot = -396271.4146 BOND = 1389.6879 ANGLE = 3638.3979 DIHED = 5478.9174 1-4 NB = 1806.9529 1-4 EEL = 24272.6330 VDWAALS = 52593.0951 EELEC = -485451.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2433E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 111479.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318246.6146 EKtot = 78103.5731 EPtot = -396350.1877 BOND = 1375.9739 ANGLE = 3666.6444 DIHED = 5424.5360 1-4 NB = 1793.7298 1-4 EEL = 24326.2950 VDWAALS = 51939.4335 EELEC = -484876.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 111480.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318245.0727 EKtot = 78043.8971 EPtot = -396288.9697 BOND = 1389.3277 ANGLE = 3727.0553 DIHED = 5428.9540 1-4 NB = 1773.0544 1-4 EEL = 24332.0150 VDWAALS = 52550.6785 EELEC = -485490.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 111481.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318244.3736 EKtot = 78295.8862 EPtot = -396540.2598 BOND = 1400.9414 ANGLE = 3768.1914 DIHED = 5389.5313 1-4 NB = 1800.7481 1-4 EEL = 24265.7800 VDWAALS = 53005.7128 EELEC = -486171.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 111482.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318244.9752 EKtot = 78214.5075 EPtot = -396459.4827 BOND = 1391.0919 ANGLE = 3627.3466 DIHED = 5392.0983 1-4 NB = 1784.5948 1-4 EEL = 24306.5185 VDWAALS = 52368.0089 EELEC = -485329.1417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 111483.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318244.8547 EKtot = 77912.6775 EPtot = -396157.5323 BOND = 1373.6123 ANGLE = 3767.7443 DIHED = 5398.8347 1-4 NB = 1795.2915 1-4 EEL = 24261.4109 VDWAALS = 51868.5740 EELEC = -484623.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 111484.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318244.5074 EKtot = 77973.6530 EPtot = -396218.1604 BOND = 1421.9775 ANGLE = 3704.1125 DIHED = 5393.6948 1-4 NB = 1784.2984 1-4 EEL = 24274.6835 VDWAALS = 52479.6679 EELEC = -485276.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 111485.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318243.7328 EKtot = 77858.8269 EPtot = -396102.5597 BOND = 1402.6980 ANGLE = 3738.8809 DIHED = 5416.5300 1-4 NB = 1767.5899 1-4 EEL = 24313.6028 VDWAALS = 52731.8763 EELEC = -485473.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 111486.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318245.3861 EKtot = 77966.8738 EPtot = -396212.2600 BOND = 1418.2108 ANGLE = 3633.8686 DIHED = 5371.8421 1-4 NB = 1810.1157 1-4 EEL = 24338.7504 VDWAALS = 52425.5539 EELEC = -485210.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 111487.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318243.9428 EKtot = 78263.9770 EPtot = -396507.9198 BOND = 1397.1816 ANGLE = 3765.1936 DIHED = 5437.0916 1-4 NB = 1797.0093 1-4 EEL = 24272.7926 VDWAALS = 52520.8341 EELEC = -485698.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 111488.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318243.6403 EKtot = 78131.7263 EPtot = -396375.3666 BOND = 1366.5666 ANGLE = 3754.7603 DIHED = 5372.0941 1-4 NB = 1782.3179 1-4 EEL = 24329.7153 VDWAALS = 52188.2073 EELEC = -485169.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 111489.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318245.2041 EKtot = 78096.9386 EPtot = -396342.1427 BOND = 1348.6576 ANGLE = 3793.5046 DIHED = 5390.8011 1-4 NB = 1744.6114 1-4 EEL = 24253.8708 VDWAALS = 52746.3374 EELEC = -485619.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 111490.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318245.7177 EKtot = 78065.2772 EPtot = -396310.9949 BOND = 1363.7650 ANGLE = 3660.0286 DIHED = 5374.0201 1-4 NB = 1784.2116 1-4 EEL = 24315.1368 VDWAALS = 52940.2297 EELEC = -485748.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 111491.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318243.3590 EKtot = 77982.8917 EPtot = -396226.2507 BOND = 1449.9387 ANGLE = 3739.7721 DIHED = 5433.5063 1-4 NB = 1781.8553 1-4 EEL = 24298.3735 VDWAALS = 52407.3035 EELEC = -485337.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 111492.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318244.1667 EKtot = 78067.7046 EPtot = -396311.8713 BOND = 1377.3448 ANGLE = 3704.4700 DIHED = 5415.8393 1-4 NB = 1788.9234 1-4 EEL = 24278.9701 VDWAALS = 52272.7594 EELEC = -485150.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 111493.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318242.5517 EKtot = 78030.3370 EPtot = -396272.8886 BOND = 1377.6404 ANGLE = 3745.6715 DIHED = 5391.1493 1-4 NB = 1786.2427 1-4 EEL = 24274.6723 VDWAALS = 52504.3702 EELEC = -485352.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 111494.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318244.2096 EKtot = 78065.3861 EPtot = -396309.5956 BOND = 1435.5186 ANGLE = 3770.7901 DIHED = 5408.8931 1-4 NB = 1796.7863 1-4 EEL = 24214.3821 VDWAALS = 52080.7647 EELEC = -485016.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 111495.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318244.4469 EKtot = 77995.9902 EPtot = -396240.4371 BOND = 1432.9625 ANGLE = 3743.5312 DIHED = 5415.3997 1-4 NB = 1747.1476 1-4 EEL = 24270.8941 VDWAALS = 52735.2808 EELEC = -485585.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 111496.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318245.2931 EKtot = 77871.9152 EPtot = -396117.2084 BOND = 1435.6081 ANGLE = 3793.0302 DIHED = 5418.6022 1-4 NB = 1786.7961 1-4 EEL = 24296.2419 VDWAALS = 53002.2473 EELEC = -485849.7342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 111497.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -318244.3004 EKtot = 77677.1066 EPtot = -395921.4070 BOND = 1400.2624 ANGLE = 3722.9546 DIHED = 5381.1475 1-4 NB = 1801.0442 1-4 EEL = 24327.8071 VDWAALS = 52021.7453 EELEC = -484576.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 111498.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318244.5555 EKtot = 78270.4429 EPtot = -396514.9984 BOND = 1364.4822 ANGLE = 3708.2549 DIHED = 5387.0682 1-4 NB = 1798.1158 1-4 EEL = 24296.7347 VDWAALS = 52602.9323 EELEC = -485672.5865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 111499.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318244.1372 EKtot = 77743.6058 EPtot = -395987.7430 BOND = 1393.9846 ANGLE = 3671.3337 DIHED = 5406.0193 1-4 NB = 1803.1623 1-4 EEL = 24374.4300 VDWAALS = 52289.7767 EELEC = -484926.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 111500.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318244.9087 EKtot = 77713.8454 EPtot = -395958.7541 BOND = 1342.0540 ANGLE = 3709.7861 DIHED = 5377.1121 1-4 NB = 1785.3149 1-4 EEL = 24338.6820 VDWAALS = 52883.0321 EELEC = -485394.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 111501.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318244.3893 EKtot = 77988.4138 EPtot = -396232.8032 BOND = 1410.5290 ANGLE = 3742.4597 DIHED = 5357.1107 1-4 NB = 1786.8916 1-4 EEL = 24322.2907 VDWAALS = 52209.1415 EELEC = -485061.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 111502.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318244.0270 EKtot = 77977.4324 EPtot = -396221.4594 BOND = 1370.2987 ANGLE = 3717.3837 DIHED = 5446.5762 1-4 NB = 1782.2428 1-4 EEL = 24305.5486 VDWAALS = 52501.4754 EELEC = -485344.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 111503.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318242.6554 EKtot = 78013.4890 EPtot = -396256.1444 BOND = 1405.7017 ANGLE = 3655.9038 DIHED = 5359.4660 1-4 NB = 1796.4952 1-4 EEL = 24314.1593 VDWAALS = 52568.7676 EELEC = -485356.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 111504.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318245.0365 EKtot = 78096.5968 EPtot = -396341.6333 BOND = 1396.6181 ANGLE = 3687.0772 DIHED = 5382.9508 1-4 NB = 1786.6334 1-4 EEL = 24255.1921 VDWAALS = 52335.5385 EELEC = -485185.6434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9059E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 111505.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318243.1733 EKtot = 77814.3368 EPtot = -396057.5101 BOND = 1435.4315 ANGLE = 3710.5930 DIHED = 5332.6350 1-4 NB = 1798.0014 1-4 EEL = 24346.3339 VDWAALS = 52305.4457 EELEC = -484985.9507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 111506.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318245.9236 EKtot = 78099.6910 EPtot = -396345.6146 BOND = 1374.0341 ANGLE = 3631.8988 DIHED = 5341.4320 1-4 NB = 1807.5052 1-4 EEL = 24351.9691 VDWAALS = 52685.3694 EELEC = -485537.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 111507.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318245.5980 EKtot = 78331.7157 EPtot = -396577.3137 BOND = 1392.1538 ANGLE = 3700.0969 DIHED = 5373.4395 1-4 NB = 1793.3271 1-4 EEL = 24336.6386 VDWAALS = 52668.4066 EELEC = -485841.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 111508.000 TEMP(K) = 299.15 PRESS = 0.0 Etot = -318245.2017 EKtot = 77477.5957 EPtot = -395722.7974 BOND = 1362.2454 ANGLE = 3687.5418 DIHED = 5406.5303 1-4 NB = 1786.8834 1-4 EEL = 24285.1402 VDWAALS = 52164.6702 EELEC = -484415.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 111509.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318243.4530 EKtot = 78223.2394 EPtot = -396466.6924 BOND = 1450.9966 ANGLE = 3662.1119 DIHED = 5373.7141 1-4 NB = 1778.2207 1-4 EEL = 24272.9795 VDWAALS = 51902.4971 EELEC = -484907.2122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 111510.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318244.0772 EKtot = 77942.7655 EPtot = -396186.8426 BOND = 1369.3436 ANGLE = 3694.3011 DIHED = 5402.5882 1-4 NB = 1782.4619 1-4 EEL = 24331.8527 VDWAALS = 51848.1386 EELEC = -484615.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3107E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 111511.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318245.2441 EKtot = 78017.1125 EPtot = -396262.3566 BOND = 1425.2224 ANGLE = 3697.9079 DIHED = 5384.4536 1-4 NB = 1792.6322 1-4 EEL = 24248.5664 VDWAALS = 52104.1588 EELEC = -484915.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 111512.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318242.6733 EKtot = 77892.3955 EPtot = -396135.0688 BOND = 1421.3331 ANGLE = 3739.5964 DIHED = 5398.4421 1-4 NB = 1739.0433 1-4 EEL = 24268.5304 VDWAALS = 52151.0231 EELEC = -484853.0372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 111513.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318243.5547 EKtot = 78036.7424 EPtot = -396280.2971 BOND = 1415.6374 ANGLE = 3705.3981 DIHED = 5437.4114 1-4 NB = 1758.4270 1-4 EEL = 24327.3165 VDWAALS = 52005.7153 EELEC = -484930.2027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 111514.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318243.3081 EKtot = 78185.6598 EPtot = -396428.9679 BOND = 1332.0151 ANGLE = 3699.3214 DIHED = 5437.8623 1-4 NB = 1808.7836 1-4 EEL = 24211.0035 VDWAALS = 52932.2698 EELEC = -485850.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 111515.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318245.4395 EKtot = 77994.8424 EPtot = -396240.2819 BOND = 1382.5477 ANGLE = 3715.6137 DIHED = 5389.1468 1-4 NB = 1828.7229 1-4 EEL = 24301.5678 VDWAALS = 52325.1620 EELEC = -485183.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 111516.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318244.9576 EKtot = 78166.4446 EPtot = -396411.4022 BOND = 1388.7523 ANGLE = 3647.3734 DIHED = 5386.1822 1-4 NB = 1781.7273 1-4 EEL = 24330.8197 VDWAALS = 52578.1241 EELEC = -485524.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 111517.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -318243.6970 EKtot = 77628.0776 EPtot = -395871.7746 BOND = 1409.4715 ANGLE = 3753.9605 DIHED = 5440.8692 1-4 NB = 1796.6865 1-4 EEL = 24311.4046 VDWAALS = 52385.0758 EELEC = -484969.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 111518.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318244.4005 EKtot = 78196.3543 EPtot = -396440.7548 BOND = 1390.4093 ANGLE = 3764.2017 DIHED = 5434.3826 1-4 NB = 1787.1590 1-4 EEL = 24322.1586 VDWAALS = 52630.3927 EELEC = -485769.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 111519.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318245.1896 EKtot = 78102.0292 EPtot = -396347.2188 BOND = 1407.2554 ANGLE = 3751.3507 DIHED = 5409.8994 1-4 NB = 1811.3043 1-4 EEL = 24325.2894 VDWAALS = 51990.3305 EELEC = -485042.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 111520.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318244.8945 EKtot = 78127.0363 EPtot = -396371.9307 BOND = 1399.2532 ANGLE = 3728.8680 DIHED = 5438.1660 1-4 NB = 1781.7072 1-4 EEL = 24340.3775 VDWAALS = 51882.7529 EELEC = -484943.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 111521.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318245.5996 EKtot = 77827.1871 EPtot = -396072.7866 BOND = 1411.0670 ANGLE = 3735.7633 DIHED = 5407.4218 1-4 NB = 1781.4837 1-4 EEL = 24297.0854 VDWAALS = 52147.6981 EELEC = -484853.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5219E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 111522.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318246.8271 EKtot = 78072.3471 EPtot = -396319.1742 BOND = 1387.6346 ANGLE = 3680.7360 DIHED = 5407.2204 1-4 NB = 1786.2708 1-4 EEL = 24324.2102 VDWAALS = 52064.1454 EELEC = -484969.3915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8004E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 111523.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -318244.3646 EKtot = 77661.8937 EPtot = -395906.2583 BOND = 1440.8373 ANGLE = 3700.0537 DIHED = 5355.5837 1-4 NB = 1780.6585 1-4 EEL = 24288.9938 VDWAALS = 52663.1144 EELEC = -485135.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 111524.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318246.1416 EKtot = 78353.1202 EPtot = -396599.2618 BOND = 1433.0110 ANGLE = 3704.5951 DIHED = 5414.4407 1-4 NB = 1753.0032 1-4 EEL = 24327.7638 VDWAALS = 52555.0069 EELEC = -485787.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 111525.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318245.0468 EKtot = 78210.7408 EPtot = -396455.7876 BOND = 1428.6806 ANGLE = 3715.3960 DIHED = 5368.1698 1-4 NB = 1813.8167 1-4 EEL = 24382.2309 VDWAALS = 52638.1488 EELEC = -485802.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 111526.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318243.2205 EKtot = 77915.2423 EPtot = -396158.4628 BOND = 1405.0921 ANGLE = 3753.4613 DIHED = 5375.4253 1-4 NB = 1801.3962 1-4 EEL = 24351.7322 VDWAALS = 52059.5441 EELEC = -484905.1140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 111527.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318245.4855 EKtot = 78208.2307 EPtot = -396453.7162 BOND = 1420.9036 ANGLE = 3698.9757 DIHED = 5464.5313 1-4 NB = 1794.5733 1-4 EEL = 24385.1676 VDWAALS = 52768.3513 EELEC = -485986.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 111528.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318242.2124 EKtot = 78143.9001 EPtot = -396386.1125 BOND = 1388.2011 ANGLE = 3797.3762 DIHED = 5401.8678 1-4 NB = 1782.5889 1-4 EEL = 24329.1154 VDWAALS = 52559.6887 EELEC = -485644.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 111529.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318243.4913 EKtot = 77964.7332 EPtot = -396208.2244 BOND = 1420.4442 ANGLE = 3730.5467 DIHED = 5399.0025 1-4 NB = 1774.7716 1-4 EEL = 24347.7063 VDWAALS = 52637.0101 EELEC = -485517.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 111530.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318246.4134 EKtot = 78438.6176 EPtot = -396685.0311 BOND = 1379.4135 ANGLE = 3702.9878 DIHED = 5390.1752 1-4 NB = 1773.6138 1-4 EEL = 24323.9238 VDWAALS = 52510.1775 EELEC = -485765.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 111531.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318246.6442 EKtot = 78335.4050 EPtot = -396582.0492 BOND = 1349.2702 ANGLE = 3666.6505 DIHED = 5399.1920 1-4 NB = 1819.4315 1-4 EEL = 24390.8522 VDWAALS = 52881.4164 EELEC = -486088.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 111532.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318243.0754 EKtot = 78035.0374 EPtot = -396278.1128 BOND = 1392.7940 ANGLE = 3757.9063 DIHED = 5418.5586 1-4 NB = 1808.5469 1-4 EEL = 24388.9668 VDWAALS = 52479.4865 EELEC = -485524.3719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 111533.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318243.8129 EKtot = 77918.8307 EPtot = -396162.6436 BOND = 1420.5866 ANGLE = 3718.6848 DIHED = 5372.5556 1-4 NB = 1806.1458 1-4 EEL = 24400.9379 VDWAALS = 51996.4638 EELEC = -484878.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 111534.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318244.3507 EKtot = 78129.5544 EPtot = -396373.9051 BOND = 1492.4181 ANGLE = 3669.0786 DIHED = 5434.9976 1-4 NB = 1772.9238 1-4 EEL = 24245.6830 VDWAALS = 52410.8963 EELEC = -485399.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 111535.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318245.9496 EKtot = 78228.6817 EPtot = -396474.6313 BOND = 1349.9216 ANGLE = 3727.5664 DIHED = 5392.2634 1-4 NB = 1794.5874 1-4 EEL = 24317.0173 VDWAALS = 52616.8769 EELEC = -485672.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 111536.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318245.4932 EKtot = 77985.3106 EPtot = -396230.8039 BOND = 1448.6650 ANGLE = 3673.7395 DIHED = 5411.3505 1-4 NB = 1777.6827 1-4 EEL = 24320.9550 VDWAALS = 52792.3596 EELEC = -485655.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 111537.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318244.0453 EKtot = 78165.1414 EPtot = -396409.1868 BOND = 1451.8690 ANGLE = 3671.2013 DIHED = 5410.4302 1-4 NB = 1778.1864 1-4 EEL = 24263.9364 VDWAALS = 52274.1130 EELEC = -485258.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 111538.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318243.6017 EKtot = 77711.6815 EPtot = -395955.2832 BOND = 1347.0791 ANGLE = 3739.9967 DIHED = 5373.7308 1-4 NB = 1774.4203 1-4 EEL = 24316.0209 VDWAALS = 51932.2367 EELEC = -484438.7676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 111539.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318243.3055 EKtot = 78259.0924 EPtot = -396502.3979 BOND = 1444.1923 ANGLE = 3728.1096 DIHED = 5438.3357 1-4 NB = 1784.7704 1-4 EEL = 24253.9018 VDWAALS = 52756.0698 EELEC = -485907.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 111540.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318244.1127 EKtot = 78055.8511 EPtot = -396299.9638 BOND = 1446.5241 ANGLE = 3780.3778 DIHED = 5421.0972 1-4 NB = 1750.3847 1-4 EEL = 24228.1981 VDWAALS = 52556.9564 EELEC = -485483.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 111541.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318244.2315 EKtot = 78005.7464 EPtot = -396249.9779 BOND = 1367.3365 ANGLE = 3787.8084 DIHED = 5414.0035 1-4 NB = 1799.9283 1-4 EEL = 24285.8446 VDWAALS = 52583.6405 EELEC = -485488.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 111542.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318246.7449 EKtot = 78292.7789 EPtot = -396539.5238 BOND = 1438.4475 ANGLE = 3742.3545 DIHED = 5387.2912 1-4 NB = 1796.3604 1-4 EEL = 24265.3836 VDWAALS = 52542.0710 EELEC = -485711.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 111543.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318244.6441 EKtot = 78070.4907 EPtot = -396315.1348 BOND = 1416.0132 ANGLE = 3710.1098 DIHED = 5369.9072 1-4 NB = 1794.6061 1-4 EEL = 24358.1171 VDWAALS = 52190.2071 EELEC = -485154.0953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 111544.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318245.8847 EKtot = 78056.5613 EPtot = -396302.4459 BOND = 1357.9671 ANGLE = 3738.3055 DIHED = 5398.8852 1-4 NB = 1798.9554 1-4 EEL = 24341.0496 VDWAALS = 51840.8439 EELEC = -484778.4526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 111545.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318243.7057 EKtot = 77919.9741 EPtot = -396163.6798 BOND = 1411.9297 ANGLE = 3733.4955 DIHED = 5419.1136 1-4 NB = 1825.3018 1-4 EEL = 24309.4366 VDWAALS = 52191.5925 EELEC = -485054.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 111546.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318245.8196 EKtot = 78061.0955 EPtot = -396306.9151 BOND = 1363.7661 ANGLE = 3733.4144 DIHED = 5395.1490 1-4 NB = 1801.4787 1-4 EEL = 24405.4812 VDWAALS = 52326.5711 EELEC = -485332.7757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 111547.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318244.2110 EKtot = 78170.4988 EPtot = -396414.7098 BOND = 1427.6563 ANGLE = 3708.4606 DIHED = 5415.1906 1-4 NB = 1784.8004 1-4 EEL = 24284.6823 VDWAALS = 52299.5577 EELEC = -485335.0576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 111548.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318246.2738 EKtot = 77853.8230 EPtot = -396100.0968 BOND = 1375.2667 ANGLE = 3692.3212 DIHED = 5367.7280 1-4 NB = 1794.5884 1-4 EEL = 24317.7057 VDWAALS = 52366.5028 EELEC = -485014.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 111549.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318243.3163 EKtot = 77825.7291 EPtot = -396069.0453 BOND = 1430.6639 ANGLE = 3656.7220 DIHED = 5342.5099 1-4 NB = 1786.1057 1-4 EEL = 24333.8937 VDWAALS = 52476.7135 EELEC = -485095.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9691E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 111550.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318244.4132 EKtot = 77793.3086 EPtot = -396037.7218 BOND = 1429.9306 ANGLE = 3734.2007 DIHED = 5395.3060 1-4 NB = 1802.0074 1-4 EEL = 24309.2392 VDWAALS = 52236.4069 EELEC = -484944.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 111551.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318245.7949 EKtot = 78007.4381 EPtot = -396253.2330 BOND = 1402.5124 ANGLE = 3670.0741 DIHED = 5397.8561 1-4 NB = 1802.4036 1-4 EEL = 24271.7743 VDWAALS = 52766.4045 EELEC = -485564.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 111552.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318244.8121 EKtot = 78125.1659 EPtot = -396369.9780 BOND = 1402.7296 ANGLE = 3831.5676 DIHED = 5383.4866 1-4 NB = 1767.1685 1-4 EEL = 24275.0763 VDWAALS = 52481.8804 EELEC = -485511.8870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 111553.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318244.6052 EKtot = 78102.1057 EPtot = -396346.7109 BOND = 1406.1075 ANGLE = 3728.2884 DIHED = 5379.8838 1-4 NB = 1788.3238 1-4 EEL = 24236.9013 VDWAALS = 51914.5997 EELEC = -484800.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 111554.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318244.7530 EKtot = 77924.3339 EPtot = -396169.0869 BOND = 1359.2376 ANGLE = 3767.4632 DIHED = 5386.4241 1-4 NB = 1774.6857 1-4 EEL = 24306.0278 VDWAALS = 52399.8884 EELEC = -485162.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 111555.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318246.3522 EKtot = 78329.2426 EPtot = -396575.5947 BOND = 1385.7549 ANGLE = 3677.4394 DIHED = 5407.9135 1-4 NB = 1787.7705 1-4 EEL = 24293.9013 VDWAALS = 52491.4968 EELEC = -485619.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 111556.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318244.2826 EKtot = 78246.8444 EPtot = -396491.1270 BOND = 1345.1705 ANGLE = 3733.5998 DIHED = 5370.2901 1-4 NB = 1837.7020 1-4 EEL = 24371.2802 VDWAALS = 52356.9126 EELEC = -485506.0822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 111557.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318247.1160 EKtot = 78086.0583 EPtot = -396333.1742 BOND = 1346.1389 ANGLE = 3697.4793 DIHED = 5400.7288 1-4 NB = 1811.3181 1-4 EEL = 24381.5014 VDWAALS = 52108.2139 EELEC = -485078.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 111558.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318243.8297 EKtot = 78259.7997 EPtot = -396503.6294 BOND = 1476.7463 ANGLE = 3672.5183 DIHED = 5388.8669 1-4 NB = 1758.2841 1-4 EEL = 24279.4737 VDWAALS = 52714.6803 EELEC = -485794.1990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 111559.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318243.5172 EKtot = 77930.8142 EPtot = -396174.3314 BOND = 1395.1680 ANGLE = 3724.3073 DIHED = 5406.9504 1-4 NB = 1792.1401 1-4 EEL = 24309.2382 VDWAALS = 52213.7426 EELEC = -485015.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 111560.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318244.0647 EKtot = 77996.9700 EPtot = -396241.0346 BOND = 1407.7684 ANGLE = 3750.1171 DIHED = 5415.1029 1-4 NB = 1821.0071 1-4 EEL = 24357.8398 VDWAALS = 52917.1479 EELEC = -485910.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 111561.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318244.5693 EKtot = 77982.3878 EPtot = -396226.9571 BOND = 1450.3127 ANGLE = 3739.9293 DIHED = 5444.4442 1-4 NB = 1790.0304 1-4 EEL = 24304.4655 VDWAALS = 52551.2973 EELEC = -485507.4366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 111562.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318243.8977 EKtot = 77903.2150 EPtot = -396147.1127 BOND = 1371.6067 ANGLE = 3753.4986 DIHED = 5431.3210 1-4 NB = 1765.1421 1-4 EEL = 24384.9737 VDWAALS = 52231.0402 EELEC = -485084.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 111563.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318244.2953 EKtot = 77964.1930 EPtot = -396208.4882 BOND = 1329.2033 ANGLE = 3631.4630 DIHED = 5427.4782 1-4 NB = 1825.7582 1-4 EEL = 24297.7300 VDWAALS = 52084.7096 EELEC = -484804.8305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 111564.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318244.5573 EKtot = 77940.6921 EPtot = -396185.2495 BOND = 1364.3334 ANGLE = 3689.2614 DIHED = 5422.3644 1-4 NB = 1793.7570 1-4 EEL = 24366.0027 VDWAALS = 52900.6433 EELEC = -485721.6115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 111565.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318245.5872 EKtot = 78261.7452 EPtot = -396507.3324 BOND = 1402.1709 ANGLE = 3716.3035 DIHED = 5422.6376 1-4 NB = 1802.7650 1-4 EEL = 24369.1616 VDWAALS = 53024.8162 EELEC = -486245.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 111566.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318242.9558 EKtot = 78079.9459 EPtot = -396322.9018 BOND = 1457.3440 ANGLE = 3772.7498 DIHED = 5409.0617 1-4 NB = 1744.7456 1-4 EEL = 24246.0459 VDWAALS = 52046.5700 EELEC = -484999.4188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 111567.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318243.7850 EKtot = 77955.6379 EPtot = -396199.4229 BOND = 1446.5151 ANGLE = 3716.0258 DIHED = 5416.5489 1-4 NB = 1805.1328 1-4 EEL = 24404.7729 VDWAALS = 52142.6152 EELEC = -485131.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 111568.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318243.6678 EKtot = 77975.3369 EPtot = -396219.0047 BOND = 1444.6624 ANGLE = 3792.1713 DIHED = 5394.0881 1-4 NB = 1799.5382 1-4 EEL = 24302.4824 VDWAALS = 52837.9132 EELEC = -485789.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 111569.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318245.2135 EKtot = 78289.6882 EPtot = -396534.9016 BOND = 1362.4048 ANGLE = 3775.2979 DIHED = 5423.4409 1-4 NB = 1791.7265 1-4 EEL = 24303.2789 VDWAALS = 53076.7410 EELEC = -486267.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 111570.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318245.5694 EKtot = 78146.0678 EPtot = -396391.6372 BOND = 1378.0988 ANGLE = 3689.4569 DIHED = 5425.7394 1-4 NB = 1788.8326 1-4 EEL = 24311.2545 VDWAALS = 52198.1824 EELEC = -485183.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 111571.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318244.5510 EKtot = 78303.7263 EPtot = -396548.2773 BOND = 1397.0071 ANGLE = 3734.3407 DIHED = 5368.1386 1-4 NB = 1765.3780 1-4 EEL = 24347.9284 VDWAALS = 52435.1895 EELEC = -485596.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 111572.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318243.8168 EKtot = 78117.7672 EPtot = -396361.5840 BOND = 1412.2666 ANGLE = 3757.5366 DIHED = 5387.6533 1-4 NB = 1803.0232 1-4 EEL = 24275.3993 VDWAALS = 52249.2886 EELEC = -485246.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 111573.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318244.1359 EKtot = 78114.5751 EPtot = -396358.7111 BOND = 1390.1587 ANGLE = 3701.9321 DIHED = 5407.8305 1-4 NB = 1787.1240 1-4 EEL = 24348.2385 VDWAALS = 52767.9183 EELEC = -485761.9132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 111574.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318245.6905 EKtot = 78114.4507 EPtot = -396360.1412 BOND = 1362.9737 ANGLE = 3850.8792 DIHED = 5364.2712 1-4 NB = 1798.2673 1-4 EEL = 24349.9273 VDWAALS = 52019.8498 EELEC = -485106.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 111575.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318245.4499 EKtot = 78244.0803 EPtot = -396489.5302 BOND = 1387.8697 ANGLE = 3648.6235 DIHED = 5391.1795 1-4 NB = 1788.3723 1-4 EEL = 24313.1080 VDWAALS = 52407.4645 EELEC = -485426.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 111576.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318245.3812 EKtot = 78249.4383 EPtot = -396494.8195 BOND = 1418.6562 ANGLE = 3651.4270 DIHED = 5404.6684 1-4 NB = 1788.9531 1-4 EEL = 24333.8203 VDWAALS = 52262.1087 EELEC = -485354.4534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 111577.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318243.5944 EKtot = 78268.5259 EPtot = -396512.1203 BOND = 1359.3772 ANGLE = 3711.3742 DIHED = 5435.1657 1-4 NB = 1833.4537 1-4 EEL = 24364.4904 VDWAALS = 52620.1929 EELEC = -485836.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 111578.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318243.6990 EKtot = 78142.5287 EPtot = -396386.2277 BOND = 1386.3202 ANGLE = 3688.1897 DIHED = 5442.4447 1-4 NB = 1792.9053 1-4 EEL = 24271.6451 VDWAALS = 52190.7045 EELEC = -485158.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 111579.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318243.1865 EKtot = 78094.4007 EPtot = -396337.5872 BOND = 1402.3962 ANGLE = 3674.4118 DIHED = 5400.2038 1-4 NB = 1782.4525 1-4 EEL = 24341.3754 VDWAALS = 52783.3686 EELEC = -485721.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 111580.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318244.8117 EKtot = 78401.4505 EPtot = -396646.2622 BOND = 1387.6368 ANGLE = 3704.1247 DIHED = 5451.0068 1-4 NB = 1784.0726 1-4 EEL = 24319.9437 VDWAALS = 52503.3719 EELEC = -485796.4186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 111581.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318243.9685 EKtot = 77946.9157 EPtot = -396190.8842 BOND = 1386.0355 ANGLE = 3680.3958 DIHED = 5437.8132 1-4 NB = 1790.0046 1-4 EEL = 24307.9951 VDWAALS = 51718.0658 EELEC = -484511.1943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 111582.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318243.9724 EKtot = 77839.7055 EPtot = -396083.6779 BOND = 1412.0394 ANGLE = 3584.8008 DIHED = 5400.1840 1-4 NB = 1810.8522 1-4 EEL = 24334.7268 VDWAALS = 53029.0397 EELEC = -485655.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 111583.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318243.4196 EKtot = 78018.2122 EPtot = -396261.6318 BOND = 1381.1118 ANGLE = 3793.3437 DIHED = 5432.5308 1-4 NB = 1745.3209 1-4 EEL = 24281.9647 VDWAALS = 52390.1392 EELEC = -485286.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 111584.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318242.9526 EKtot = 78027.8547 EPtot = -396270.8073 BOND = 1395.1618 ANGLE = 3731.5803 DIHED = 5383.4917 1-4 NB = 1769.3246 1-4 EEL = 24253.4036 VDWAALS = 52489.2302 EELEC = -485292.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 111585.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318244.2362 EKtot = 78061.6347 EPtot = -396305.8709 BOND = 1407.3971 ANGLE = 3652.2402 DIHED = 5454.8204 1-4 NB = 1771.8009 1-4 EEL = 24286.8923 VDWAALS = 52393.7301 EELEC = -485272.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 111586.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318244.5835 EKtot = 78121.3598 EPtot = -396365.9432 BOND = 1399.1992 ANGLE = 3741.8856 DIHED = 5382.1233 1-4 NB = 1793.7989 1-4 EEL = 24255.3595 VDWAALS = 52274.3375 EELEC = -485212.6472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 111587.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318244.3956 EKtot = 78168.0952 EPtot = -396412.4908 BOND = 1432.1126 ANGLE = 3661.3966 DIHED = 5397.9077 1-4 NB = 1801.0243 1-4 EEL = 24354.4966 VDWAALS = 52170.6981 EELEC = -485230.1268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 111588.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318243.8922 EKtot = 77960.8267 EPtot = -396204.7190 BOND = 1383.6168 ANGLE = 3697.7668 DIHED = 5391.0817 1-4 NB = 1757.9286 1-4 EEL = 24311.8441 VDWAALS = 52751.7974 EELEC = -485498.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 111589.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318243.5403 EKtot = 78197.4742 EPtot = -396441.0145 BOND = 1405.8635 ANGLE = 3702.9551 DIHED = 5410.1397 1-4 NB = 1809.0087 1-4 EEL = 24306.3624 VDWAALS = 52279.1785 EELEC = -485354.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 111590.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318243.0521 EKtot = 78049.6328 EPtot = -396292.6849 BOND = 1400.0021 ANGLE = 3714.9335 DIHED = 5390.7494 1-4 NB = 1779.0763 1-4 EEL = 24336.1988 VDWAALS = 52177.2719 EELEC = -485090.9169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 111591.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318243.5106 EKtot = 78037.9531 EPtot = -396281.4637 BOND = 1424.4395 ANGLE = 3712.8726 DIHED = 5396.5401 1-4 NB = 1765.4040 1-4 EEL = 24254.8111 VDWAALS = 52533.5924 EELEC = -485369.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 111592.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318243.4887 EKtot = 78085.8271 EPtot = -396329.3158 BOND = 1342.8118 ANGLE = 3659.6557 DIHED = 5371.6962 1-4 NB = 1792.8635 1-4 EEL = 24330.0875 VDWAALS = 52553.1037 EELEC = -485379.5342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 111593.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318245.4142 EKtot = 78071.2959 EPtot = -396316.7101 BOND = 1368.7504 ANGLE = 3688.5264 DIHED = 5375.5300 1-4 NB = 1778.8364 1-4 EEL = 24355.3218 VDWAALS = 52787.5545 EELEC = -485671.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 111594.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318242.9693 EKtot = 77877.6181 EPtot = -396120.5874 BOND = 1378.1192 ANGLE = 3719.7888 DIHED = 5426.2577 1-4 NB = 1775.6967 1-4 EEL = 24310.3542 VDWAALS = 52399.3344 EELEC = -485130.1383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 111595.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318243.9560 EKtot = 77939.1770 EPtot = -396183.1330 BOND = 1367.1942 ANGLE = 3701.2800 DIHED = 5394.6582 1-4 NB = 1793.1668 1-4 EEL = 24361.6380 VDWAALS = 52063.9694 EELEC = -484865.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 111596.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318244.2548 EKtot = 78139.2403 EPtot = -396383.4951 BOND = 1399.8380 ANGLE = 3639.2096 DIHED = 5413.9394 1-4 NB = 1803.7843 1-4 EEL = 24292.9733 VDWAALS = 52753.4089 EELEC = -485686.6486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 111597.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318243.2790 EKtot = 78065.5350 EPtot = -396308.8139 BOND = 1316.5302 ANGLE = 3727.6532 DIHED = 5399.4299 1-4 NB = 1765.9084 1-4 EEL = 24322.5187 VDWAALS = 52169.8588 EELEC = -485010.7131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 111598.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318243.2893 EKtot = 77745.3939 EPtot = -395988.6833 BOND = 1397.2643 ANGLE = 3661.9874 DIHED = 5403.7186 1-4 NB = 1842.6557 1-4 EEL = 24406.1824 VDWAALS = 52186.2400 EELEC = -484886.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 111599.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318244.2693 EKtot = 78106.1855 EPtot = -396350.4548 BOND = 1350.0307 ANGLE = 3714.2494 DIHED = 5348.1956 1-4 NB = 1782.7711 1-4 EEL = 24310.8399 VDWAALS = 52750.9340 EELEC = -485607.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 111600.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318243.7043 EKtot = 77991.2187 EPtot = -396234.9230 BOND = 1389.8948 ANGLE = 3634.3952 DIHED = 5427.9205 1-4 NB = 1776.4488 1-4 EEL = 24291.2371 VDWAALS = 52283.9106 EELEC = -485038.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 111601.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318243.2521 EKtot = 78156.3514 EPtot = -396399.6035 BOND = 1406.6966 ANGLE = 3657.9678 DIHED = 5361.6403 1-4 NB = 1803.2441 1-4 EEL = 24317.1004 VDWAALS = 52560.6309 EELEC = -485506.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 111602.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318245.5854 EKtot = 78114.8478 EPtot = -396360.4332 BOND = 1406.8208 ANGLE = 3710.0255 DIHED = 5400.3431 1-4 NB = 1760.5358 1-4 EEL = 24272.5480 VDWAALS = 51650.3798 EELEC = -484561.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 111603.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318246.1266 EKtot = 78122.7041 EPtot = -396368.8306 BOND = 1404.5572 ANGLE = 3689.2203 DIHED = 5389.3446 1-4 NB = 1774.8890 1-4 EEL = 24362.6196 VDWAALS = 52127.1363 EELEC = -485116.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 111604.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318246.2360 EKtot = 78146.5820 EPtot = -396392.8179 BOND = 1443.7953 ANGLE = 3629.0306 DIHED = 5402.0013 1-4 NB = 1804.6422 1-4 EEL = 24358.1292 VDWAALS = 52954.3169 EELEC = -485984.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 111605.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318243.8974 EKtot = 77915.9047 EPtot = -396159.8021 BOND = 1381.9013 ANGLE = 3788.5425 DIHED = 5364.6602 1-4 NB = 1782.0139 1-4 EEL = 24269.9643 VDWAALS = 52411.4410 EELEC = -485158.3253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 111606.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318243.9331 EKtot = 78089.8681 EPtot = -396333.8012 BOND = 1409.9638 ANGLE = 3706.7275 DIHED = 5384.2525 1-4 NB = 1812.3858 1-4 EEL = 24322.4572 VDWAALS = 52284.3424 EELEC = -485253.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 111607.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318243.0115 EKtot = 77817.6026 EPtot = -396060.6140 BOND = 1350.4038 ANGLE = 3764.4324 DIHED = 5411.9802 1-4 NB = 1777.3788 1-4 EEL = 24267.9675 VDWAALS = 51711.6816 EELEC = -484344.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 111608.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318246.4761 EKtot = 78019.4397 EPtot = -396265.9158 BOND = 1404.3507 ANGLE = 3602.6484 DIHED = 5429.9084 1-4 NB = 1773.0365 1-4 EEL = 24281.6296 VDWAALS = 52212.0319 EELEC = -484969.5212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 111609.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318244.5991 EKtot = 78164.7309 EPtot = -396409.3300 BOND = 1374.8214 ANGLE = 3650.2929 DIHED = 5388.1238 1-4 NB = 1821.5355 1-4 EEL = 24329.9213 VDWAALS = 53189.4488 EELEC = -486163.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 111610.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318245.3221 EKtot = 78226.2229 EPtot = -396471.5451 BOND = 1374.4789 ANGLE = 3690.0233 DIHED = 5368.4065 1-4 NB = 1780.9125 1-4 EEL = 24313.6280 VDWAALS = 52293.5699 EELEC = -485292.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 111611.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318244.3110 EKtot = 77950.1391 EPtot = -396194.4501 BOND = 1384.7098 ANGLE = 3643.7606 DIHED = 5403.2826 1-4 NB = 1790.6342 1-4 EEL = 24344.5115 VDWAALS = 52561.1020 EELEC = -485322.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 111612.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318245.1064 EKtot = 77898.5065 EPtot = -396143.6129 BOND = 1374.5640 ANGLE = 3637.5699 DIHED = 5375.1488 1-4 NB = 1800.9876 1-4 EEL = 24365.6200 VDWAALS = 52767.0626 EELEC = -485464.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 111613.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318242.5821 EKtot = 77854.5775 EPtot = -396097.1597 BOND = 1411.2302 ANGLE = 3740.0996 DIHED = 5416.4215 1-4 NB = 1793.4085 1-4 EEL = 24318.7340 VDWAALS = 52586.0704 EELEC = -485363.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 111614.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318245.8312 EKtot = 78230.9709 EPtot = -396476.8022 BOND = 1349.5634 ANGLE = 3696.6334 DIHED = 5394.7928 1-4 NB = 1810.1053 1-4 EEL = 24319.1147 VDWAALS = 52911.9045 EELEC = -485958.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 111615.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318243.3168 EKtot = 78106.5603 EPtot = -396349.8771 BOND = 1348.9142 ANGLE = 3686.9716 DIHED = 5429.3989 1-4 NB = 1821.3559 1-4 EEL = 24371.9579 VDWAALS = 52421.8410 EELEC = -485430.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 111616.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318244.2533 EKtot = 78418.3484 EPtot = -396662.6018 BOND = 1399.6400 ANGLE = 3605.9266 DIHED = 5403.2863 1-4 NB = 1761.3394 1-4 EEL = 24299.5695 VDWAALS = 51879.7348 EELEC = -485012.0984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 111617.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318243.8879 EKtot = 78022.4447 EPtot = -396266.3326 BOND = 1405.0436 ANGLE = 3668.1178 DIHED = 5381.3018 1-4 NB = 1809.5376 1-4 EEL = 24264.7148 VDWAALS = 52049.0162 EELEC = -484844.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 111618.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318243.0838 EKtot = 78182.0629 EPtot = -396425.1467 BOND = 1360.5858 ANGLE = 3718.9468 DIHED = 5365.8728 1-4 NB = 1792.3452 1-4 EEL = 24326.1473 VDWAALS = 52780.4767 EELEC = -485769.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5919E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 111619.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318242.6028 EKtot = 78015.1020 EPtot = -396257.7048 BOND = 1445.5152 ANGLE = 3688.7746 DIHED = 5372.5978 1-4 NB = 1753.8968 1-4 EEL = 24324.0294 VDWAALS = 52575.1917 EELEC = -485417.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 111620.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318244.7057 EKtot = 78142.1689 EPtot = -396386.8746 BOND = 1372.5917 ANGLE = 3676.9640 DIHED = 5404.4107 1-4 NB = 1785.7278 1-4 EEL = 24329.6067 VDWAALS = 52233.3335 EELEC = -485189.5091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 111621.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318244.1085 EKtot = 78001.5651 EPtot = -396245.6736 BOND = 1393.2941 ANGLE = 3710.8203 DIHED = 5404.7255 1-4 NB = 1765.3714 1-4 EEL = 24285.8918 VDWAALS = 52610.9512 EELEC = -485416.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 111622.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318244.3397 EKtot = 77990.0442 EPtot = -396234.3839 BOND = 1392.8698 ANGLE = 3649.5666 DIHED = 5468.0104 1-4 NB = 1773.8700 1-4 EEL = 24319.0362 VDWAALS = 52285.8333 EELEC = -485123.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 111623.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318242.7451 EKtot = 78169.3757 EPtot = -396412.1209 BOND = 1401.8942 ANGLE = 3685.5225 DIHED = 5415.3057 1-4 NB = 1746.8660 1-4 EEL = 24354.0820 VDWAALS = 52582.1275 EELEC = -485597.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 111624.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318243.8824 EKtot = 78048.0869 EPtot = -396291.9693 BOND = 1338.2327 ANGLE = 3622.1234 DIHED = 5423.4292 1-4 NB = 1792.7860 1-4 EEL = 24380.7881 VDWAALS = 52531.1009 EELEC = -485380.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 111625.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318243.2177 EKtot = 77893.6571 EPtot = -396136.8748 BOND = 1412.2008 ANGLE = 3702.4938 DIHED = 5433.2216 1-4 NB = 1767.1850 1-4 EEL = 24284.2980 VDWAALS = 52576.5518 EELEC = -485312.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 111626.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318244.5402 EKtot = 78279.4403 EPtot = -396523.9805 BOND = 1370.6041 ANGLE = 3654.5692 DIHED = 5413.5570 1-4 NB = 1821.1926 1-4 EEL = 24286.2137 VDWAALS = 52976.7624 EELEC = -486046.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 111627.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318243.7128 EKtot = 77876.6820 EPtot = -396120.3948 BOND = 1397.3717 ANGLE = 3665.8013 DIHED = 5394.4879 1-4 NB = 1788.6933 1-4 EEL = 24298.7281 VDWAALS = 52031.3271 EELEC = -484696.8042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 111628.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318243.6298 EKtot = 77968.5843 EPtot = -396212.2140 BOND = 1382.5061 ANGLE = 3673.3722 DIHED = 5410.4113 1-4 NB = 1770.3506 1-4 EEL = 24318.6329 VDWAALS = 52219.4521 EELEC = -484986.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 111629.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318244.6692 EKtot = 77986.7868 EPtot = -396231.4560 BOND = 1402.1769 ANGLE = 3617.2699 DIHED = 5353.5124 1-4 NB = 1809.4079 1-4 EEL = 24347.6165 VDWAALS = 52199.3670 EELEC = -484960.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 111630.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318244.6120 EKtot = 78158.3172 EPtot = -396402.9291 BOND = 1395.1917 ANGLE = 3647.1825 DIHED = 5428.2129 1-4 NB = 1774.2969 1-4 EEL = 24252.7185 VDWAALS = 52298.5483 EELEC = -485199.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 111631.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318243.2748 EKtot = 78136.4675 EPtot = -396379.7423 BOND = 1423.4851 ANGLE = 3707.8671 DIHED = 5405.0329 1-4 NB = 1798.6644 1-4 EEL = 24306.6523 VDWAALS = 51972.3014 EELEC = -484993.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 111632.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318242.6340 EKtot = 77868.3386 EPtot = -396110.9725 BOND = 1405.0187 ANGLE = 3751.4866 DIHED = 5389.5339 1-4 NB = 1759.9269 1-4 EEL = 24270.4646 VDWAALS = 52259.1527 EELEC = -484946.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 111633.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318245.7123 EKtot = 78255.6823 EPtot = -396501.3946 BOND = 1373.2119 ANGLE = 3574.2858 DIHED = 5384.8774 1-4 NB = 1806.3977 1-4 EEL = 24352.5137 VDWAALS = 52178.4772 EELEC = -485171.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 111634.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318243.8862 EKtot = 77946.9652 EPtot = -396190.8514 BOND = 1379.9372 ANGLE = 3737.5616 DIHED = 5385.7785 1-4 NB = 1761.7708 1-4 EEL = 24351.3608 VDWAALS = 52128.1729 EELEC = -484935.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 111635.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318245.9288 EKtot = 78114.6854 EPtot = -396360.6142 BOND = 1367.9662 ANGLE = 3710.3015 DIHED = 5383.5371 1-4 NB = 1780.0441 1-4 EEL = 24316.0835 VDWAALS = 52318.3766 EELEC = -485236.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 111636.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318244.2074 EKtot = 77863.6290 EPtot = -396107.8363 BOND = 1387.8664 ANGLE = 3694.7157 DIHED = 5395.1659 1-4 NB = 1768.3113 1-4 EEL = 24261.1894 VDWAALS = 52183.2069 EELEC = -484798.2921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 111637.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318243.5008 EKtot = 78078.4577 EPtot = -396321.9585 BOND = 1358.8644 ANGLE = 3689.6467 DIHED = 5391.9666 1-4 NB = 1810.7202 1-4 EEL = 24332.4571 VDWAALS = 52003.0612 EELEC = -484908.6746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 111638.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318245.3568 EKtot = 78530.4109 EPtot = -396775.7677 BOND = 1397.6311 ANGLE = 3636.2158 DIHED = 5382.5705 1-4 NB = 1776.5986 1-4 EEL = 24351.7924 VDWAALS = 52706.0960 EELEC = -486026.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 111639.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318245.0614 EKtot = 78073.3270 EPtot = -396318.3884 BOND = 1349.9257 ANGLE = 3645.8040 DIHED = 5376.0668 1-4 NB = 1793.0143 1-4 EEL = 24322.3585 VDWAALS = 52474.6991 EELEC = -485280.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 111640.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318242.2563 EKtot = 78116.2807 EPtot = -396358.5371 BOND = 1350.1157 ANGLE = 3714.4878 DIHED = 5385.7025 1-4 NB = 1800.9680 1-4 EEL = 24397.8462 VDWAALS = 52411.7370 EELEC = -485419.3945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 111641.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318244.7057 EKtot = 77832.4449 EPtot = -396077.1506 BOND = 1402.8136 ANGLE = 3681.4398 DIHED = 5408.3173 1-4 NB = 1782.4174 1-4 EEL = 24293.1876 VDWAALS = 51803.9004 EELEC = -484449.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 111642.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318243.8344 EKtot = 78289.8189 EPtot = -396533.6532 BOND = 1400.1309 ANGLE = 3693.4622 DIHED = 5388.4457 1-4 NB = 1779.5810 1-4 EEL = 24411.4791 VDWAALS = 52488.2834 EELEC = -485695.0356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 111643.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318245.0973 EKtot = 78149.1166 EPtot = -396394.2139 BOND = 1382.9400 ANGLE = 3691.7690 DIHED = 5431.8196 1-4 NB = 1797.7008 1-4 EEL = 24383.3207 VDWAALS = 52125.7443 EELEC = -485207.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 111644.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318244.7066 EKtot = 77922.3443 EPtot = -396167.0508 BOND = 1431.9581 ANGLE = 3692.9282 DIHED = 5449.4696 1-4 NB = 1773.5439 1-4 EEL = 24297.9762 VDWAALS = 52455.6551 EELEC = -485268.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 111645.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318245.4438 EKtot = 78442.8312 EPtot = -396688.2749 BOND = 1384.5671 ANGLE = 3740.3542 DIHED = 5414.5489 1-4 NB = 1753.1358 1-4 EEL = 24223.5058 VDWAALS = 52563.1143 EELEC = -485767.5010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 111646.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318243.6888 EKtot = 78335.1533 EPtot = -396578.8422 BOND = 1424.1767 ANGLE = 3706.0291 DIHED = 5457.3953 1-4 NB = 1789.4953 1-4 EEL = 24340.9931 VDWAALS = 52267.5348 EELEC = -485564.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 111647.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318243.4464 EKtot = 78035.9701 EPtot = -396279.4165 BOND = 1432.5929 ANGLE = 3729.2617 DIHED = 5385.2747 1-4 NB = 1798.4493 1-4 EEL = 24318.4567 VDWAALS = 52797.7842 EELEC = -485741.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 111648.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318244.4294 EKtot = 78090.3738 EPtot = -396334.8032 BOND = 1408.0492 ANGLE = 3650.1744 DIHED = 5423.8422 1-4 NB = 1742.9742 1-4 EEL = 24337.7514 VDWAALS = 52057.9595 EELEC = -484955.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 111649.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318243.5730 EKtot = 78062.7982 EPtot = -396306.3712 BOND = 1403.1483 ANGLE = 3699.4338 DIHED = 5405.6731 1-4 NB = 1761.9385 1-4 EEL = 24301.9350 VDWAALS = 53130.9822 EELEC = -486009.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 111650.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318244.3676 EKtot = 78097.7411 EPtot = -396342.1086 BOND = 1421.6906 ANGLE = 3668.2621 DIHED = 5354.8980 1-4 NB = 1788.9277 1-4 EEL = 24347.6157 VDWAALS = 52372.3828 EELEC = -485295.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 111651.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318245.0386 EKtot = 77990.7719 EPtot = -396235.8105 BOND = 1391.6187 ANGLE = 3693.5868 DIHED = 5398.4702 1-4 NB = 1794.7082 1-4 EEL = 24318.0366 VDWAALS = 52218.4889 EELEC = -485050.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 111652.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318243.9702 EKtot = 78129.1804 EPtot = -396373.1506 BOND = 1407.2179 ANGLE = 3730.8563 DIHED = 5407.2092 1-4 NB = 1787.6868 1-4 EEL = 24258.1423 VDWAALS = 52511.1151 EELEC = -485475.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 111653.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318243.9641 EKtot = 77780.7060 EPtot = -396024.6701 BOND = 1433.3775 ANGLE = 3702.9868 DIHED = 5390.4872 1-4 NB = 1791.1372 1-4 EEL = 24304.7870 VDWAALS = 52127.2840 EELEC = -484774.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 111654.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318244.1587 EKtot = 77965.0070 EPtot = -396209.1657 BOND = 1408.7513 ANGLE = 3645.8110 DIHED = 5384.8596 1-4 NB = 1793.1954 1-4 EEL = 24333.2987 VDWAALS = 51706.3666 EELEC = -484481.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 111655.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318244.5972 EKtot = 77964.1841 EPtot = -396208.7813 BOND = 1384.8231 ANGLE = 3632.2225 DIHED = 5389.2947 1-4 NB = 1804.3999 1-4 EEL = 24379.4810 VDWAALS = 52098.5762 EELEC = -484897.5787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 111656.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318245.6753 EKtot = 78015.1496 EPtot = -396260.8248 BOND = 1394.5748 ANGLE = 3672.2394 DIHED = 5383.2397 1-4 NB = 1806.1027 1-4 EEL = 24348.2091 VDWAALS = 51947.3333 EELEC = -484812.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 111657.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318244.5006 EKtot = 78317.2520 EPtot = -396561.7527 BOND = 1431.8823 ANGLE = 3634.4623 DIHED = 5394.2573 1-4 NB = 1788.2760 1-4 EEL = 24367.8776 VDWAALS = 52817.1194 EELEC = -485995.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 111658.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318242.4913 EKtot = 77796.2570 EPtot = -396038.7482 BOND = 1344.1549 ANGLE = 3793.5292 DIHED = 5382.3679 1-4 NB = 1789.8734 1-4 EEL = 24297.5915 VDWAALS = 52822.8512 EELEC = -485469.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 111659.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318242.6089 EKtot = 78125.2820 EPtot = -396367.8909 BOND = 1383.5393 ANGLE = 3763.4221 DIHED = 5408.6578 1-4 NB = 1788.4781 1-4 EEL = 24248.7624 VDWAALS = 52097.0371 EELEC = -485057.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 111660.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318244.1530 EKtot = 77967.3831 EPtot = -396211.5361 BOND = 1390.0713 ANGLE = 3722.8070 DIHED = 5369.3723 1-4 NB = 1816.2496 1-4 EEL = 24352.0926 VDWAALS = 52561.7065 EELEC = -485423.8354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 111661.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318245.7515 EKtot = 78161.1502 EPtot = -396406.9017 BOND = 1386.4579 ANGLE = 3615.5264 DIHED = 5429.7672 1-4 NB = 1781.5341 1-4 EEL = 24293.4374 VDWAALS = 52471.1909 EELEC = -485384.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 111662.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318243.5918 EKtot = 78080.6042 EPtot = -396324.1960 BOND = 1384.5251 ANGLE = 3721.5073 DIHED = 5358.1742 1-4 NB = 1791.4234 1-4 EEL = 24299.3850 VDWAALS = 52522.2455 EELEC = -485401.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 111663.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318244.5415 EKtot = 77974.0310 EPtot = -396218.5725 BOND = 1427.5104 ANGLE = 3728.5983 DIHED = 5391.9258 1-4 NB = 1766.3097 1-4 EEL = 24260.8887 VDWAALS = 51928.7376 EELEC = -484722.5430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 111664.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318244.3597 EKtot = 77973.5656 EPtot = -396217.9254 BOND = 1414.0646 ANGLE = 3711.0525 DIHED = 5381.1106 1-4 NB = 1739.8462 1-4 EEL = 24297.3324 VDWAALS = 52390.6395 EELEC = -485151.9713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 111665.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318243.0284 EKtot = 78029.7778 EPtot = -396272.8063 BOND = 1388.5483 ANGLE = 3714.8232 DIHED = 5340.7621 1-4 NB = 1826.0137 1-4 EEL = 24280.7781 VDWAALS = 52366.8498 EELEC = -485190.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 111666.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318243.2896 EKtot = 78332.1447 EPtot = -396575.4343 BOND = 1430.0240 ANGLE = 3704.4533 DIHED = 5370.3922 1-4 NB = 1766.2147 1-4 EEL = 24224.2763 VDWAALS = 52520.9568 EELEC = -485591.7516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 111667.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -318243.7945 EKtot = 77648.3693 EPtot = -395892.1638 BOND = 1371.8377 ANGLE = 3670.9039 DIHED = 5393.0435 1-4 NB = 1815.9458 1-4 EEL = 24277.1189 VDWAALS = 52269.1922 EELEC = -484690.2059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 111668.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318244.7732 EKtot = 78123.5548 EPtot = -396368.3280 BOND = 1358.7683 ANGLE = 3677.7350 DIHED = 5377.2310 1-4 NB = 1801.7096 1-4 EEL = 24349.2874 VDWAALS = 52665.9965 EELEC = -485599.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 111669.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318245.1178 EKtot = 78153.0734 EPtot = -396398.1913 BOND = 1409.7305 ANGLE = 3639.0590 DIHED = 5396.7169 1-4 NB = 1765.2464 1-4 EEL = 24267.4607 VDWAALS = 52566.2611 EELEC = -485442.6657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 111670.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318242.7033 EKtot = 77744.4528 EPtot = -395987.1561 BOND = 1388.3036 ANGLE = 3719.5950 DIHED = 5404.5100 1-4 NB = 1778.2877 1-4 EEL = 24320.1814 VDWAALS = 52148.6849 EELEC = -484746.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 111671.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318243.0462 EKtot = 77942.6731 EPtot = -396185.7193 BOND = 1397.4114 ANGLE = 3674.7139 DIHED = 5423.2284 1-4 NB = 1772.7986 1-4 EEL = 24303.0887 VDWAALS = 52415.2962 EELEC = -485172.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 111672.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318245.0333 EKtot = 78189.2175 EPtot = -396434.2509 BOND = 1377.0348 ANGLE = 3646.7446 DIHED = 5408.2389 1-4 NB = 1801.5194 1-4 EEL = 24308.1563 VDWAALS = 52667.5061 EELEC = -485643.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 111673.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318243.3444 EKtot = 78038.9254 EPtot = -396282.2698 BOND = 1408.0542 ANGLE = 3693.6092 DIHED = 5363.7618 1-4 NB = 1790.2297 1-4 EEL = 24289.7673 VDWAALS = 52087.3561 EELEC = -484915.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 111674.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318243.2431 EKtot = 78123.1717 EPtot = -396366.4148 BOND = 1416.8440 ANGLE = 3707.5454 DIHED = 5401.0899 1-4 NB = 1772.6649 1-4 EEL = 24355.0359 VDWAALS = 53104.2334 EELEC = -486123.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 111675.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318245.0031 EKtot = 78376.8611 EPtot = -396621.8642 BOND = 1429.2488 ANGLE = 3726.0679 DIHED = 5371.2349 1-4 NB = 1780.9992 1-4 EEL = 24340.2212 VDWAALS = 52446.2785 EELEC = -485715.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 111676.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318243.5451 EKtot = 77871.1859 EPtot = -396114.7310 BOND = 1418.3105 ANGLE = 3717.0204 DIHED = 5401.2912 1-4 NB = 1791.9231 1-4 EEL = 24378.7616 VDWAALS = 52301.9796 EELEC = -485124.0175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 111677.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318243.6123 EKtot = 78113.5867 EPtot = -396357.1990 BOND = 1393.9570 ANGLE = 3705.2384 DIHED = 5379.7011 1-4 NB = 1774.6264 1-4 EEL = 24304.6805 VDWAALS = 52384.9815 EELEC = -485300.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 111678.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318243.9482 EKtot = 77949.7321 EPtot = -396193.6804 BOND = 1422.2874 ANGLE = 3649.7030 DIHED = 5391.8057 1-4 NB = 1800.6533 1-4 EEL = 24396.3255 VDWAALS = 52878.7699 EELEC = -485733.2251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 111679.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318241.8811 EKtot = 77829.7638 EPtot = -396071.6449 BOND = 1377.6384 ANGLE = 3716.3960 DIHED = 5403.0481 1-4 NB = 1751.2542 1-4 EEL = 24275.0360 VDWAALS = 52514.9935 EELEC = -485110.0112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 111680.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318243.4383 EKtot = 78029.1559 EPtot = -396272.5942 BOND = 1369.2584 ANGLE = 3701.6029 DIHED = 5379.8475 1-4 NB = 1771.5095 1-4 EEL = 24297.1531 VDWAALS = 51993.2280 EELEC = -484785.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 111681.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318245.3385 EKtot = 78241.2621 EPtot = -396486.6007 BOND = 1364.5634 ANGLE = 3680.3708 DIHED = 5392.3625 1-4 NB = 1795.3142 1-4 EEL = 24301.4185 VDWAALS = 52596.1366 EELEC = -485616.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 111682.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318243.9770 EKtot = 78273.7588 EPtot = -396517.7359 BOND = 1382.8247 ANGLE = 3706.3225 DIHED = 5456.9785 1-4 NB = 1786.8335 1-4 EEL = 24278.7114 VDWAALS = 52635.7669 EELEC = -485765.1734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 111683.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318242.6049 EKtot = 77834.0218 EPtot = -396076.6267 BOND = 1394.5893 ANGLE = 3664.2447 DIHED = 5418.1495 1-4 NB = 1820.4231 1-4 EEL = 24398.5669 VDWAALS = 52186.5973 EELEC = -484959.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 111684.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318243.0278 EKtot = 78416.2602 EPtot = -396659.2881 BOND = 1424.2281 ANGLE = 3669.5972 DIHED = 5447.1450 1-4 NB = 1779.4587 1-4 EEL = 24383.2024 VDWAALS = 52860.3379 EELEC = -486223.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 111685.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318244.3798 EKtot = 78355.9220 EPtot = -396600.3018 BOND = 1374.1491 ANGLE = 3727.8452 DIHED = 5395.2517 1-4 NB = 1781.9233 1-4 EEL = 24415.2723 VDWAALS = 52549.7533 EELEC = -485844.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 111686.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318244.8742 EKtot = 77722.6991 EPtot = -395967.5733 BOND = 1357.6321 ANGLE = 3692.1881 DIHED = 5430.3393 1-4 NB = 1767.4071 1-4 EEL = 24257.3330 VDWAALS = 52394.6059 EELEC = -484867.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 111687.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318244.2858 EKtot = 77829.8119 EPtot = -396074.0976 BOND = 1403.4382 ANGLE = 3722.3216 DIHED = 5395.8909 1-4 NB = 1778.8771 1-4 EEL = 24302.1514 VDWAALS = 52725.6621 EELEC = -485402.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 111688.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318245.8960 EKtot = 77897.8768 EPtot = -396143.7727 BOND = 1364.2794 ANGLE = 3644.2458 DIHED = 5380.7768 1-4 NB = 1788.3993 1-4 EEL = 24318.4992 VDWAALS = 52167.5801 EELEC = -484807.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 111689.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318246.1329 EKtot = 77981.7522 EPtot = -396227.8851 BOND = 1383.2678 ANGLE = 3670.1663 DIHED = 5412.4251 1-4 NB = 1775.1308 1-4 EEL = 24266.0673 VDWAALS = 52136.3084 EELEC = -484871.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 111690.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318243.4753 EKtot = 78062.7573 EPtot = -396306.2326 BOND = 1379.5661 ANGLE = 3687.8201 DIHED = 5396.6685 1-4 NB = 1796.9592 1-4 EEL = 24303.2001 VDWAALS = 52182.2158 EELEC = -485052.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 111691.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318244.0289 EKtot = 78378.5904 EPtot = -396622.6193 BOND = 1374.3329 ANGLE = 3737.6413 DIHED = 5414.8394 1-4 NB = 1749.6127 1-4 EEL = 24363.6214 VDWAALS = 52394.7673 EELEC = -485657.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 111692.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318245.7000 EKtot = 78227.3741 EPtot = -396473.0741 BOND = 1370.2280 ANGLE = 3722.8653 DIHED = 5394.3486 1-4 NB = 1782.1442 1-4 EEL = 24295.9201 VDWAALS = 52941.9522 EELEC = -485980.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 111693.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318243.2297 EKtot = 78103.8629 EPtot = -396347.0926 BOND = 1333.1913 ANGLE = 3660.9935 DIHED = 5400.8167 1-4 NB = 1786.2916 1-4 EEL = 24353.1020 VDWAALS = 52333.6085 EELEC = -485215.0963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 111694.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318244.0347 EKtot = 78239.3696 EPtot = -396483.4044 BOND = 1372.7546 ANGLE = 3664.4568 DIHED = 5401.6344 1-4 NB = 1788.6268 1-4 EEL = 24359.0679 VDWAALS = 52880.5069 EELEC = -485950.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 111695.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318244.3218 EKtot = 77836.0469 EPtot = -396080.3686 BOND = 1407.5621 ANGLE = 3648.7323 DIHED = 5369.2349 1-4 NB = 1781.5922 1-4 EEL = 24373.0806 VDWAALS = 52455.2488 EELEC = -485115.8196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 111696.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318244.2659 EKtot = 77831.7921 EPtot = -396076.0580 BOND = 1346.8369 ANGLE = 3667.0043 DIHED = 5368.7726 1-4 NB = 1808.5248 1-4 EEL = 24315.3193 VDWAALS = 52497.2081 EELEC = -485079.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 111697.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318244.8021 EKtot = 78007.9156 EPtot = -396252.7177 BOND = 1421.8251 ANGLE = 3656.0700 DIHED = 5375.1035 1-4 NB = 1782.4679 1-4 EEL = 24306.5026 VDWAALS = 52443.6762 EELEC = -485238.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 111698.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318243.5968 EKtot = 77954.3017 EPtot = -396197.8985 BOND = 1391.5055 ANGLE = 3674.4829 DIHED = 5359.7063 1-4 NB = 1796.1441 1-4 EEL = 24279.7264 VDWAALS = 52172.0026 EELEC = -484871.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 111699.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318244.8927 EKtot = 77981.6771 EPtot = -396226.5697 BOND = 1325.5229 ANGLE = 3701.6118 DIHED = 5402.8176 1-4 NB = 1761.7386 1-4 EEL = 24262.1620 VDWAALS = 52428.3080 EELEC = -485108.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 111700.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318242.3476 EKtot = 77976.5656 EPtot = -396218.9132 BOND = 1401.2248 ANGLE = 3704.1916 DIHED = 5404.4773 1-4 NB = 1766.9236 1-4 EEL = 24376.1768 VDWAALS = 52616.1588 EELEC = -485488.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 111701.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318242.7423 EKtot = 77825.5178 EPtot = -396068.2601 BOND = 1403.4450 ANGLE = 3691.7983 DIHED = 5398.1471 1-4 NB = 1811.8128 1-4 EEL = 24432.9175 VDWAALS = 52141.8940 EELEC = -484948.2747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 111702.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318242.8494 EKtot = 78072.1006 EPtot = -396314.9500 BOND = 1412.7234 ANGLE = 3658.0331 DIHED = 5391.6990 1-4 NB = 1787.8573 1-4 EEL = 24298.9930 VDWAALS = 52296.7939 EELEC = -485161.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 111703.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318243.0912 EKtot = 77978.0331 EPtot = -396221.1243 BOND = 1393.7524 ANGLE = 3683.9483 DIHED = 5375.9561 1-4 NB = 1775.7955 1-4 EEL = 24334.2995 VDWAALS = 51757.8268 EELEC = -484542.7028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 111704.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318243.5348 EKtot = 78238.9343 EPtot = -396482.4690 BOND = 1362.6265 ANGLE = 3685.8363 DIHED = 5420.3566 1-4 NB = 1785.2606 1-4 EEL = 24336.1252 VDWAALS = 51883.5797 EELEC = -484956.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 111705.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318243.2318 EKtot = 77776.7111 EPtot = -396019.9429 BOND = 1352.1314 ANGLE = 3724.0377 DIHED = 5447.5013 1-4 NB = 1774.8080 1-4 EEL = 24355.2112 VDWAALS = 52191.1866 EELEC = -484864.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 111706.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318243.8055 EKtot = 77992.5675 EPtot = -396236.3730 BOND = 1379.6364 ANGLE = 3662.0533 DIHED = 5383.9884 1-4 NB = 1802.8837 1-4 EEL = 24322.9477 VDWAALS = 52723.3286 EELEC = -485511.2111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 111707.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318243.3471 EKtot = 77935.8356 EPtot = -396179.1827 BOND = 1372.4832 ANGLE = 3649.9194 DIHED = 5418.2121 1-4 NB = 1786.7764 1-4 EEL = 24363.2233 VDWAALS = 52027.0307 EELEC = -484796.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 111708.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318244.0503 EKtot = 78064.3831 EPtot = -396308.4334 BOND = 1404.1866 ANGLE = 3659.6655 DIHED = 5401.9599 1-4 NB = 1779.2329 1-4 EEL = 24329.4676 VDWAALS = 52542.2424 EELEC = -485425.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5383E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 111709.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318244.5297 EKtot = 78354.4367 EPtot = -396598.9664 BOND = 1315.5709 ANGLE = 3642.3461 DIHED = 5374.8635 1-4 NB = 1791.8123 1-4 EEL = 24358.8264 VDWAALS = 52112.1859 EELEC = -485194.5715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 111710.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318242.8946 EKtot = 77918.9567 EPtot = -396161.8513 BOND = 1365.8302 ANGLE = 3746.0080 DIHED = 5437.3306 1-4 NB = 1771.9020 1-4 EEL = 24318.3945 VDWAALS = 52433.0345 EELEC = -485234.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7432E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 111711.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318244.0825 EKtot = 77943.6140 EPtot = -396187.6965 BOND = 1344.0905 ANGLE = 3688.7764 DIHED = 5390.1901 1-4 NB = 1779.8711 1-4 EEL = 24412.6615 VDWAALS = 52447.8738 EELEC = -485251.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 111712.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318244.4914 EKtot = 77912.3547 EPtot = -396156.8461 BOND = 1381.1200 ANGLE = 3728.9490 DIHED = 5411.3263 1-4 NB = 1781.3875 1-4 EEL = 24256.0447 VDWAALS = 52197.4738 EELEC = -484913.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8749E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 111713.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318242.6788 EKtot = 78058.4696 EPtot = -396301.1483 BOND = 1376.9978 ANGLE = 3704.8333 DIHED = 5456.7927 1-4 NB = 1794.7605 1-4 EEL = 24212.9717 VDWAALS = 52851.7570 EELEC = -485699.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 111714.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318243.0899 EKtot = 77906.4341 EPtot = -396149.5241 BOND = 1386.9442 ANGLE = 3653.4099 DIHED = 5436.6697 1-4 NB = 1776.8319 1-4 EEL = 24295.1783 VDWAALS = 52535.8727 EELEC = -485234.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 111715.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318243.1506 EKtot = 77791.7698 EPtot = -396034.9204 BOND = 1348.7538 ANGLE = 3780.2271 DIHED = 5429.5469 1-4 NB = 1807.2603 1-4 EEL = 24346.8090 VDWAALS = 52064.2417 EELEC = -484811.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 111716.000 TEMP(K) = 299.12 PRESS = 0.0 Etot = -318243.4939 EKtot = 77469.1153 EPtot = -395712.6092 BOND = 1409.6374 ANGLE = 3712.3254 DIHED = 5440.0250 1-4 NB = 1772.3232 1-4 EEL = 24314.6169 VDWAALS = 52457.0484 EELEC = -484818.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 111717.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318243.4621 EKtot = 77964.5931 EPtot = -396208.0552 BOND = 1368.2849 ANGLE = 3713.8393 DIHED = 5400.6910 1-4 NB = 1806.4376 1-4 EEL = 24405.7924 VDWAALS = 52339.8659 EELEC = -485242.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 111718.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318243.1758 EKtot = 78108.7611 EPtot = -396351.9369 BOND = 1376.7944 ANGLE = 3729.7198 DIHED = 5419.6455 1-4 NB = 1790.5996 1-4 EEL = 24363.2151 VDWAALS = 51590.1216 EELEC = -484622.0330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 111719.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318244.6081 EKtot = 78009.0465 EPtot = -396253.6546 BOND = 1391.8376 ANGLE = 3667.6219 DIHED = 5411.8673 1-4 NB = 1790.3478 1-4 EEL = 24255.1723 VDWAALS = 52309.0946 EELEC = -485079.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7947E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 111720.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318242.6590 EKtot = 78041.8099 EPtot = -396284.4689 BOND = 1422.5512 ANGLE = 3646.0058 DIHED = 5402.3940 1-4 NB = 1808.4363 1-4 EEL = 24346.0062 VDWAALS = 52467.6977 EELEC = -485377.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 111721.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318244.5712 EKtot = 78054.3976 EPtot = -396298.9688 BOND = 1422.7016 ANGLE = 3710.1155 DIHED = 5393.0809 1-4 NB = 1789.0837 1-4 EEL = 24288.5410 VDWAALS = 52519.5748 EELEC = -485422.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 111722.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318244.4835 EKtot = 77790.4679 EPtot = -396034.9514 BOND = 1383.6073 ANGLE = 3667.4734 DIHED = 5413.1445 1-4 NB = 1756.5810 1-4 EEL = 24265.0799 VDWAALS = 52445.3341 EELEC = -484966.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 111723.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318244.1892 EKtot = 78039.5372 EPtot = -396283.7263 BOND = 1390.4226 ANGLE = 3693.7237 DIHED = 5375.9631 1-4 NB = 1773.4283 1-4 EEL = 24242.1929 VDWAALS = 52319.4532 EELEC = -485078.9103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 111724.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318244.0928 EKtot = 77823.4561 EPtot = -396067.5490 BOND = 1352.6498 ANGLE = 3725.5022 DIHED = 5399.0944 1-4 NB = 1801.7311 1-4 EEL = 24293.9232 VDWAALS = 52464.8614 EELEC = -485105.3110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 111725.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318244.3069 EKtot = 78021.9637 EPtot = -396266.2707 BOND = 1394.5653 ANGLE = 3663.8447 DIHED = 5447.7670 1-4 NB = 1768.5714 1-4 EEL = 24255.9341 VDWAALS = 52228.0225 EELEC = -485024.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 111726.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318243.3443 EKtot = 78024.6435 EPtot = -396267.9879 BOND = 1390.7564 ANGLE = 3677.2725 DIHED = 5406.4453 1-4 NB = 1807.2536 1-4 EEL = 24327.5907 VDWAALS = 52674.7412 EELEC = -485552.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 111727.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318246.6702 EKtot = 78257.0220 EPtot = -396503.6921 BOND = 1378.1843 ANGLE = 3673.8414 DIHED = 5425.8577 1-4 NB = 1757.5889 1-4 EEL = 24283.0803 VDWAALS = 52700.2337 EELEC = -485722.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 111728.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318244.1014 EKtot = 77941.9170 EPtot = -396186.0184 BOND = 1389.3822 ANGLE = 3722.6208 DIHED = 5379.1792 1-4 NB = 1760.6014 1-4 EEL = 24263.8727 VDWAALS = 52350.6818 EELEC = -485052.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 111729.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318245.9017 EKtot = 78216.8562 EPtot = -396462.7579 BOND = 1371.0837 ANGLE = 3797.1388 DIHED = 5444.3692 1-4 NB = 1790.1837 1-4 EEL = 24323.9987 VDWAALS = 52031.4002 EELEC = -485220.9323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 111730.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318242.8471 EKtot = 77926.0158 EPtot = -396168.8628 BOND = 1421.7727 ANGLE = 3781.3888 DIHED = 5360.9030 1-4 NB = 1758.8241 1-4 EEL = 24267.0635 VDWAALS = 52669.6680 EELEC = -485428.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 111731.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318244.9891 EKtot = 78033.1816 EPtot = -396278.1707 BOND = 1354.9984 ANGLE = 3668.3700 DIHED = 5443.0228 1-4 NB = 1821.2733 1-4 EEL = 24306.5635 VDWAALS = 52519.5382 EELEC = -485391.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 111732.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318243.7050 EKtot = 78066.0616 EPtot = -396309.7667 BOND = 1403.0944 ANGLE = 3702.3398 DIHED = 5361.0669 1-4 NB = 1796.7719 1-4 EEL = 24334.4006 VDWAALS = 53007.2629 EELEC = -485914.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 111733.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318244.8139 EKtot = 78301.4215 EPtot = -396546.2354 BOND = 1387.3728 ANGLE = 3745.9922 DIHED = 5455.3440 1-4 NB = 1767.4301 1-4 EEL = 24316.0785 VDWAALS = 52372.9869 EELEC = -485591.4399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 111734.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318244.2187 EKtot = 77861.7951 EPtot = -396106.0138 BOND = 1432.4720 ANGLE = 3720.3411 DIHED = 5393.1744 1-4 NB = 1816.2773 1-4 EEL = 24321.0244 VDWAALS = 52245.2876 EELEC = -485034.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 111735.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -318245.8482 EKtot = 78753.8966 EPtot = -396999.7447 BOND = 1368.5916 ANGLE = 3755.5204 DIHED = 5398.5592 1-4 NB = 1773.7542 1-4 EEL = 24333.4555 VDWAALS = 52520.5933 EELEC = -486150.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 111736.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318243.9636 EKtot = 78038.2188 EPtot = -396282.1824 BOND = 1410.0985 ANGLE = 3663.4613 DIHED = 5443.2512 1-4 NB = 1776.4960 1-4 EEL = 24296.3971 VDWAALS = 51967.5141 EELEC = -484839.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 111737.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318243.5807 EKtot = 78071.9321 EPtot = -396315.5128 BOND = 1434.5695 ANGLE = 3712.7786 DIHED = 5405.7608 1-4 NB = 1788.6948 1-4 EEL = 24300.8591 VDWAALS = 52543.2182 EELEC = -485501.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 111738.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318244.6912 EKtot = 78002.9439 EPtot = -396247.6350 BOND = 1345.4463 ANGLE = 3809.3341 DIHED = 5419.9430 1-4 NB = 1782.5841 1-4 EEL = 24205.1324 VDWAALS = 52764.3908 EELEC = -485574.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 111739.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318244.2592 EKtot = 78337.0948 EPtot = -396581.3540 BOND = 1407.9629 ANGLE = 3720.7001 DIHED = 5399.3765 1-4 NB = 1768.0246 1-4 EEL = 24288.9742 VDWAALS = 52720.9609 EELEC = -485887.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5258E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 111740.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318245.2576 EKtot = 77958.1774 EPtot = -396203.4350 BOND = 1430.0737 ANGLE = 3683.0800 DIHED = 5410.9623 1-4 NB = 1769.3557 1-4 EEL = 24376.5237 VDWAALS = 52800.9753 EELEC = -485674.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 111741.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318243.8131 EKtot = 77966.8316 EPtot = -396210.6446 BOND = 1440.1158 ANGLE = 3676.5614 DIHED = 5456.6615 1-4 NB = 1789.8134 1-4 EEL = 24370.7149 VDWAALS = 52725.3423 EELEC = -485669.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 111742.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318242.9704 EKtot = 78055.6208 EPtot = -396298.5912 BOND = 1397.4125 ANGLE = 3700.1228 DIHED = 5405.4114 1-4 NB = 1786.2746 1-4 EEL = 24350.7881 VDWAALS = 51557.7028 EELEC = -484496.3036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 111743.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318244.5453 EKtot = 77908.0872 EPtot = -396152.6325 BOND = 1338.9563 ANGLE = 3676.4170 DIHED = 5396.8472 1-4 NB = 1797.6704 1-4 EEL = 24358.5783 VDWAALS = 52542.9188 EELEC = -485264.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 111744.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318245.6626 EKtot = 78179.3590 EPtot = -396425.0215 BOND = 1393.6197 ANGLE = 3673.9051 DIHED = 5405.1058 1-4 NB = 1784.1757 1-4 EEL = 24342.0914 VDWAALS = 52017.0434 EELEC = -485040.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 111745.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318244.4892 EKtot = 78070.4211 EPtot = -396314.9103 BOND = 1408.9693 ANGLE = 3702.0052 DIHED = 5374.6089 1-4 NB = 1778.8160 1-4 EEL = 24349.5200 VDWAALS = 52881.8472 EELEC = -485810.6769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 111746.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318243.8687 EKtot = 78468.3717 EPtot = -396712.2403 BOND = 1413.9163 ANGLE = 3741.7412 DIHED = 5448.8065 1-4 NB = 1767.4226 1-4 EEL = 24298.7872 VDWAALS = 52085.7628 EELEC = -485468.6769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 111747.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318244.5538 EKtot = 78151.5508 EPtot = -396396.1046 BOND = 1466.7376 ANGLE = 3659.1979 DIHED = 5444.8035 1-4 NB = 1780.4733 1-4 EEL = 24326.6244 VDWAALS = 52499.8176 EELEC = -485573.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 111748.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318245.1281 EKtot = 78022.8952 EPtot = -396268.0232 BOND = 1398.3834 ANGLE = 3746.6503 DIHED = 5447.0379 1-4 NB = 1767.2020 1-4 EEL = 24290.1740 VDWAALS = 52211.3225 EELEC = -485128.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 111749.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318244.2239 EKtot = 77901.1979 EPtot = -396145.4218 BOND = 1396.7929 ANGLE = 3748.5423 DIHED = 5347.8584 1-4 NB = 1782.0107 1-4 EEL = 24331.9029 VDWAALS = 51845.7089 EELEC = -484598.2380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 111750.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318244.4108 EKtot = 78295.1992 EPtot = -396539.6100 BOND = 1350.9440 ANGLE = 3772.1934 DIHED = 5400.3763 1-4 NB = 1796.0600 1-4 EEL = 24287.5484 VDWAALS = 52140.6245 EELEC = -485287.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 111751.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318244.2779 EKtot = 77859.2200 EPtot = -396103.4979 BOND = 1401.3389 ANGLE = 3762.7330 DIHED = 5439.1531 1-4 NB = 1790.1101 1-4 EEL = 24287.5136 VDWAALS = 52471.0521 EELEC = -485255.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 111752.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318244.3842 EKtot = 78115.2039 EPtot = -396359.5881 BOND = 1428.8590 ANGLE = 3765.6563 DIHED = 5385.4304 1-4 NB = 1805.1173 1-4 EEL = 24218.9883 VDWAALS = 52692.0150 EELEC = -485655.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 111753.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318243.0027 EKtot = 77996.4616 EPtot = -396239.4643 BOND = 1420.5980 ANGLE = 3835.6062 DIHED = 5396.9638 1-4 NB = 1764.9439 1-4 EEL = 24273.6871 VDWAALS = 52503.1434 EELEC = -485434.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 111754.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318246.4248 EKtot = 78121.9406 EPtot = -396368.3654 BOND = 1429.8449 ANGLE = 3734.4865 DIHED = 5408.6902 1-4 NB = 1773.4956 1-4 EEL = 24359.1631 VDWAALS = 52481.1115 EELEC = -485555.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 111755.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318245.8546 EKtot = 78028.7152 EPtot = -396274.5698 BOND = 1444.1783 ANGLE = 3778.3077 DIHED = 5433.0090 1-4 NB = 1781.4403 1-4 EEL = 24337.4888 VDWAALS = 52336.2752 EELEC = -485385.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 111756.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318244.8170 EKtot = 77942.4521 EPtot = -396187.2691 BOND = 1392.2989 ANGLE = 3791.1934 DIHED = 5407.6254 1-4 NB = 1797.0193 1-4 EEL = 24305.5465 VDWAALS = 52439.3067 EELEC = -485320.2593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 111757.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318245.2734 EKtot = 78156.8624 EPtot = -396402.1358 BOND = 1397.9272 ANGLE = 3722.2289 DIHED = 5391.2312 1-4 NB = 1808.0709 1-4 EEL = 24372.6038 VDWAALS = 52570.1953 EELEC = -485664.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 111758.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318243.4548 EKtot = 77813.4280 EPtot = -396056.8829 BOND = 1443.6244 ANGLE = 3779.7710 DIHED = 5389.4582 1-4 NB = 1784.1244 1-4 EEL = 24303.3306 VDWAALS = 52567.9899 EELEC = -485325.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 111759.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318243.2767 EKtot = 78008.1370 EPtot = -396251.4137 BOND = 1422.0868 ANGLE = 3829.8406 DIHED = 5376.9336 1-4 NB = 1790.2471 1-4 EEL = 24261.3906 VDWAALS = 52360.2486 EELEC = -485292.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 111760.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318245.9790 EKtot = 78504.2876 EPtot = -396750.2666 BOND = 1421.5722 ANGLE = 3721.2032 DIHED = 5394.3571 1-4 NB = 1790.3481 1-4 EEL = 24292.7511 VDWAALS = 52213.0636 EELEC = -485583.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 111761.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318244.7250 EKtot = 78059.0630 EPtot = -396303.7880 BOND = 1405.5662 ANGLE = 3734.2366 DIHED = 5402.4503 1-4 NB = 1785.6490 1-4 EEL = 24298.8185 VDWAALS = 51925.5500 EELEC = -484856.0587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 111762.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318243.4044 EKtot = 77933.4089 EPtot = -396176.8133 BOND = 1379.6452 ANGLE = 3785.1481 DIHED = 5383.8611 1-4 NB = 1778.6688 1-4 EEL = 24298.4753 VDWAALS = 52043.9305 EELEC = -484846.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 111763.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318243.7320 EKtot = 77776.4659 EPtot = -396020.1979 BOND = 1427.1071 ANGLE = 3732.5840 DIHED = 5402.4133 1-4 NB = 1778.2813 1-4 EEL = 24284.3120 VDWAALS = 52385.1908 EELEC = -485030.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 111764.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318244.9606 EKtot = 78413.8812 EPtot = -396658.8418 BOND = 1401.3622 ANGLE = 3715.8042 DIHED = 5413.3230 1-4 NB = 1781.6002 1-4 EEL = 24266.0963 VDWAALS = 52397.3752 EELEC = -485634.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 111765.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318245.6784 EKtot = 78112.5277 EPtot = -396358.2061 BOND = 1408.5820 ANGLE = 3748.5848 DIHED = 5415.2293 1-4 NB = 1787.0455 1-4 EEL = 24215.1028 VDWAALS = 52593.2057 EELEC = -485525.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 111766.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318243.0034 EKtot = 77910.5472 EPtot = -396153.5506 BOND = 1454.3151 ANGLE = 3685.9260 DIHED = 5448.0392 1-4 NB = 1755.5809 1-4 EEL = 24196.0140 VDWAALS = 52070.6938 EELEC = -484764.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 111767.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318245.7126 EKtot = 78404.4216 EPtot = -396650.1342 BOND = 1383.6962 ANGLE = 3774.1681 DIHED = 5389.3664 1-4 NB = 1777.8542 1-4 EEL = 24256.3638 VDWAALS = 52430.3904 EELEC = -485661.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 111768.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318244.6719 EKtot = 78134.0140 EPtot = -396378.6859 BOND = 1427.2580 ANGLE = 3719.1037 DIHED = 5379.1988 1-4 NB = 1739.1632 1-4 EEL = 24295.7271 VDWAALS = 52265.3167 EELEC = -485204.4534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 111769.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318243.8466 EKtot = 78124.0495 EPtot = -396367.8961 BOND = 1395.9775 ANGLE = 3710.3168 DIHED = 5409.2321 1-4 NB = 1773.4670 1-4 EEL = 24272.8044 VDWAALS = 52444.7821 EELEC = -485374.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 111770.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318244.1379 EKtot = 77852.7034 EPtot = -396096.8413 BOND = 1427.6397 ANGLE = 3703.7581 DIHED = 5370.0475 1-4 NB = 1772.0371 1-4 EEL = 24294.2330 VDWAALS = 52696.2200 EELEC = -485360.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 111771.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318244.0323 EKtot = 77959.5238 EPtot = -396203.5561 BOND = 1417.4749 ANGLE = 3708.2660 DIHED = 5379.8594 1-4 NB = 1768.3490 1-4 EEL = 24263.7089 VDWAALS = 52123.4709 EELEC = -484864.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 111772.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318244.6606 EKtot = 78172.7067 EPtot = -396417.3673 BOND = 1372.1536 ANGLE = 3689.3436 DIHED = 5399.7158 1-4 NB = 1775.6769 1-4 EEL = 24286.3069 VDWAALS = 52820.5540 EELEC = -485761.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 111773.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318243.8860 EKtot = 77912.5506 EPtot = -396156.4366 BOND = 1347.0548 ANGLE = 3758.8954 DIHED = 5380.1308 1-4 NB = 1795.7163 1-4 EEL = 24237.3612 VDWAALS = 52311.0142 EELEC = -484986.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 111774.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318243.2701 EKtot = 77856.5833 EPtot = -396099.8534 BOND = 1432.7389 ANGLE = 3727.4451 DIHED = 5379.8141 1-4 NB = 1755.9384 1-4 EEL = 24272.0250 VDWAALS = 52156.8018 EELEC = -484824.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 111775.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318244.2500 EKtot = 77743.2494 EPtot = -395987.4994 BOND = 1367.5281 ANGLE = 3753.0123 DIHED = 5395.7678 1-4 NB = 1795.1244 1-4 EEL = 24301.0442 VDWAALS = 52426.1288 EELEC = -485026.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 111776.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318243.6166 EKtot = 77896.4010 EPtot = -396140.0176 BOND = 1390.9601 ANGLE = 3742.9307 DIHED = 5402.6399 1-4 NB = 1818.5388 1-4 EEL = 24321.4466 VDWAALS = 51927.6430 EELEC = -484744.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 111777.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318243.9740 EKtot = 77927.3819 EPtot = -396171.3559 BOND = 1370.2579 ANGLE = 3728.2971 DIHED = 5399.6518 1-4 NB = 1797.1596 1-4 EEL = 24258.2078 VDWAALS = 52643.7623 EELEC = -485368.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 111778.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318243.8375 EKtot = 77906.8581 EPtot = -396150.6956 BOND = 1428.1220 ANGLE = 3773.6477 DIHED = 5388.3618 1-4 NB = 1780.1614 1-4 EEL = 24350.0485 VDWAALS = 52317.0842 EELEC = -485188.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 111779.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318245.2466 EKtot = 78234.7058 EPtot = -396479.9524 BOND = 1414.5991 ANGLE = 3707.8543 DIHED = 5406.9865 1-4 NB = 1782.9703 1-4 EEL = 24285.8657 VDWAALS = 52433.7606 EELEC = -485511.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 111780.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318244.9597 EKtot = 77960.5471 EPtot = -396205.5067 BOND = 1402.3067 ANGLE = 3690.2204 DIHED = 5421.3398 1-4 NB = 1782.0066 1-4 EEL = 24243.1434 VDWAALS = 52010.7752 EELEC = -484755.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 111781.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318243.5884 EKtot = 77945.6547 EPtot = -396189.2431 BOND = 1363.5978 ANGLE = 3669.5671 DIHED = 5445.2204 1-4 NB = 1805.8868 1-4 EEL = 24362.6213 VDWAALS = 52853.6595 EELEC = -485689.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 111782.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318242.8683 EKtot = 77999.1546 EPtot = -396242.0229 BOND = 1444.1404 ANGLE = 3764.1456 DIHED = 5413.3355 1-4 NB = 1791.0671 1-4 EEL = 24311.7362 VDWAALS = 51818.4778 EELEC = -484784.9255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 111783.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318245.1781 EKtot = 78235.4693 EPtot = -396480.6474 BOND = 1389.5713 ANGLE = 3682.4132 DIHED = 5365.2458 1-4 NB = 1808.3020 1-4 EEL = 24350.5224 VDWAALS = 52643.3016 EELEC = -485720.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 111784.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318243.4558 EKtot = 78125.5710 EPtot = -396369.0268 BOND = 1392.1012 ANGLE = 3716.7401 DIHED = 5432.2196 1-4 NB = 1788.6457 1-4 EEL = 24327.3568 VDWAALS = 52684.8187 EELEC = -485710.9089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 111785.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318241.9318 EKtot = 77724.0857 EPtot = -395966.0175 BOND = 1406.2758 ANGLE = 3755.0629 DIHED = 5441.4939 1-4 NB = 1804.3293 1-4 EEL = 24307.0600 VDWAALS = 51877.5608 EELEC = -484557.8002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 111786.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318243.1788 EKtot = 77997.3676 EPtot = -396240.5464 BOND = 1418.4022 ANGLE = 3768.0149 DIHED = 5421.9686 1-4 NB = 1802.9863 1-4 EEL = 24270.4882 VDWAALS = 52278.7667 EELEC = -485201.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 111787.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318244.0035 EKtot = 78209.9460 EPtot = -396453.9494 BOND = 1408.2315 ANGLE = 3722.9610 DIHED = 5439.5843 1-4 NB = 1788.4690 1-4 EEL = 24237.8514 VDWAALS = 52724.7990 EELEC = -485775.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 111788.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318243.4298 EKtot = 77702.1270 EPtot = -395945.5568 BOND = 1414.1125 ANGLE = 3665.4805 DIHED = 5427.6195 1-4 NB = 1806.5654 1-4 EEL = 24329.7906 VDWAALS = 51884.4418 EELEC = -484473.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 111789.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318244.6324 EKtot = 78088.4711 EPtot = -396333.1036 BOND = 1384.3620 ANGLE = 3721.9999 DIHED = 5444.0862 1-4 NB = 1788.2823 1-4 EEL = 24291.1684 VDWAALS = 52701.2136 EELEC = -485664.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 111790.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318246.1015 EKtot = 77894.2309 EPtot = -396140.3324 BOND = 1381.3805 ANGLE = 3695.0461 DIHED = 5370.6137 1-4 NB = 1817.2796 1-4 EEL = 24325.5882 VDWAALS = 53086.6756 EELEC = -485816.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 111791.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318244.0240 EKtot = 77954.3583 EPtot = -396198.3823 BOND = 1396.4465 ANGLE = 3718.8025 DIHED = 5402.2304 1-4 NB = 1816.4860 1-4 EEL = 24301.1034 VDWAALS = 52588.9708 EELEC = -485422.4219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 111792.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318245.1970 EKtot = 78183.3930 EPtot = -396428.5900 BOND = 1404.4793 ANGLE = 3691.9019 DIHED = 5439.3439 1-4 NB = 1787.7059 1-4 EEL = 24288.7036 VDWAALS = 52966.8137 EELEC = -486007.5383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 111793.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318244.5965 EKtot = 77894.6088 EPtot = -396139.2053 BOND = 1367.8231 ANGLE = 3774.4867 DIHED = 5383.6578 1-4 NB = 1794.7823 1-4 EEL = 24287.8561 VDWAALS = 51460.0713 EELEC = -484207.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 111794.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318244.4678 EKtot = 77871.5166 EPtot = -396115.9844 BOND = 1387.7783 ANGLE = 3730.6940 DIHED = 5379.6816 1-4 NB = 1763.4405 1-4 EEL = 24252.2974 VDWAALS = 52412.2501 EELEC = -485042.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 111795.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318243.7291 EKtot = 78155.1650 EPtot = -396398.8942 BOND = 1432.4353 ANGLE = 3722.4620 DIHED = 5420.5607 1-4 NB = 1782.9262 1-4 EEL = 24312.5182 VDWAALS = 52500.2342 EELEC = -485570.0308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 111796.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318244.5116 EKtot = 77866.6283 EPtot = -396111.1399 BOND = 1468.3067 ANGLE = 3644.7386 DIHED = 5433.5249 1-4 NB = 1776.6134 1-4 EEL = 24257.8017 VDWAALS = 52197.2127 EELEC = -484889.3378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 111797.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318244.0640 EKtot = 77978.5387 EPtot = -396222.6027 BOND = 1445.7853 ANGLE = 3718.8701 DIHED = 5394.4563 1-4 NB = 1791.3253 1-4 EEL = 24271.8773 VDWAALS = 52374.8735 EELEC = -485219.7904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 111798.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318244.3866 EKtot = 77997.8741 EPtot = -396242.2607 BOND = 1356.9696 ANGLE = 3785.8392 DIHED = 5338.6881 1-4 NB = 1809.3200 1-4 EEL = 24254.0695 VDWAALS = 52149.4116 EELEC = -484936.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 111799.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318244.6830 EKtot = 77790.3885 EPtot = -396035.0715 BOND = 1393.2403 ANGLE = 3714.4528 DIHED = 5440.6056 1-4 NB = 1795.2580 1-4 EEL = 24268.2698 VDWAALS = 52244.3603 EELEC = -484891.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 111800.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318243.9160 EKtot = 78013.3037 EPtot = -396257.2197 BOND = 1355.3580 ANGLE = 3766.9169 DIHED = 5417.5268 1-4 NB = 1817.9109 1-4 EEL = 24365.2933 VDWAALS = 53089.5942 EELEC = -486069.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6254E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 111800.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318244.4846 EKtot = 78057.7353 EPtot = -396302.2199 BOND = 1391.9363 ANGLE = 3703.7675 DIHED = 5400.3477 1-4 NB = 1787.7245 1-4 EEL = 24328.9235 VDWAALS = 52428.9320 EELEC = -485343.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7627E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 111800.000 TEMP(K) = 0.65 PRESS = 0.0 Etot = 1.0254 EKtot = 167.1217 EPtot = 167.5142 BOND = 30.9173 ANGLE = 45.9322 DIHED = 24.8304 1-4 NB = 17.3615 1-4 EEL = 44.2189 VDWAALS = 312.1565 EELEC = 378.6999 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1624 Ewald error estimate: 0.4313E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9143.27 34.46 | Nonbond 16775.29 63.23 | Bond 3.30 0.01 | Angle 25.17 0.09 | Dihedral 101.69 0.38 | Shake 145.01 0.55 | RunMD 336.26 1.27 | Other 1.16 0.00 | ------------------------------ | Total 26531.15 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 896.09 3.38 | Build List 768.55 2.90 | --------------------------------- | Total 1664.64 6.27 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 9355.31 35.26 | Exclude Masked 209.33 0.79 | Other 1042.73 3.93 | --------------------------------- | Total 10607.37 39.98 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 304.53 1.15 | Grid Charges 239.67 0.90 | Scalar Sum 1073.52 4.05 | Gradient Sum 366.72 1.38 | FFT 2463.01 9.28 | --------------------------------- | Total 4447.46 16.76 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.52 0.18 | Image Reassign 8.79 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 55.38 0.21 | Master Setup CPU time: 0.98 seconds | Master NonSetup CPU time: 27976.97 seconds | Master Total CPU time: 27977.95 seconds 7.77 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 28046 seconds | Master Total wall time: 28047 seconds 7.79 hours