------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 09/26/2008 at 23:50:39 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod148.out | INPCRD: 123_1SVT_chainA_apo_prod147.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod148.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod148.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 =145800.000 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 3924115 | Nonbonded Pairs Initial Allocation: 628862 | Running AMBER/MPI version on 160 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) = 145801.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318211.7773 EKtot = 77794.9838 EPtot = -396006.7611 BOND = 1383.6294 ANGLE = 3740.6018 DIHED = 5392.3796 1-4 NB = 1791.2629 1-4 EEL = 24379.3387 VDWAALS = 52594.1499 EELEC = -485288.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6464E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 145802.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -318212.1970 EKtot = 78581.7076 EPtot = -396793.9046 BOND = 1434.8568 ANGLE = 3711.4864 DIHED = 5348.9809 1-4 NB = 1773.0748 1-4 EEL = 24319.2102 VDWAALS = 52382.6934 EELEC = -485764.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 145803.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318211.1803 EKtot = 77935.6969 EPtot = -396146.8772 BOND = 1421.2760 ANGLE = 3750.8963 DIHED = 5335.5694 1-4 NB = 1779.3603 1-4 EEL = 24375.0089 VDWAALS = 52929.4986 EELEC = -485738.4867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 145804.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318211.5780 EKtot = 77942.9254 EPtot = -396154.5034 BOND = 1399.3893 ANGLE = 3738.0666 DIHED = 5389.7265 1-4 NB = 1789.5755 1-4 EEL = 24378.2040 VDWAALS = 52287.5216 EELEC = -485136.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 145805.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318211.6531 EKtot = 78195.3523 EPtot = -396407.0054 BOND = 1370.9355 ANGLE = 3776.4813 DIHED = 5425.1261 1-4 NB = 1784.0166 1-4 EEL = 24298.5887 VDWAALS = 52521.3921 EELEC = -485583.5458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 145806.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318210.6522 EKtot = 78082.7382 EPtot = -396293.3904 BOND = 1429.2490 ANGLE = 3720.5268 DIHED = 5382.7776 1-4 NB = 1767.4642 1-4 EEL = 24391.9784 VDWAALS = 52552.3768 EELEC = -485537.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 145807.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318210.6082 EKtot = 78142.3276 EPtot = -396352.9358 BOND = 1454.3410 ANGLE = 3658.1715 DIHED = 5378.2329 1-4 NB = 1785.1153 1-4 EEL = 24344.5916 VDWAALS = 52225.1939 EELEC = -485198.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 145808.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318210.2298 EKtot = 78206.2379 EPtot = -396416.4677 BOND = 1436.9252 ANGLE = 3740.8792 DIHED = 5387.3757 1-4 NB = 1796.2844 1-4 EEL = 24408.9969 VDWAALS = 52812.7889 EELEC = -485999.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 145809.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318211.0411 EKtot = 77845.8181 EPtot = -396056.8592 BOND = 1431.5832 ANGLE = 3679.5370 DIHED = 5384.4246 1-4 NB = 1773.7897 1-4 EEL = 24369.6257 VDWAALS = 52221.8043 EELEC = -484917.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 145810.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318210.5174 EKtot = 77865.0722 EPtot = -396075.5895 BOND = 1401.6227 ANGLE = 3729.9384 DIHED = 5356.4131 1-4 NB = 1784.9921 1-4 EEL = 24365.0386 VDWAALS = 52367.5982 EELEC = -485081.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 145811.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318209.3041 EKtot = 77945.6908 EPtot = -396154.9949 BOND = 1424.6107 ANGLE = 3685.9616 DIHED = 5352.3737 1-4 NB = 1794.1677 1-4 EEL = 24322.8979 VDWAALS = 52555.0483 EELEC = -485290.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 145812.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318211.2517 EKtot = 77989.3764 EPtot = -396200.6281 BOND = 1386.7794 ANGLE = 3711.5209 DIHED = 5367.5421 1-4 NB = 1796.8874 1-4 EEL = 24389.2837 VDWAALS = 52459.9295 EELEC = -485312.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 145813.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318211.0685 EKtot = 78099.5386 EPtot = -396310.6071 BOND = 1356.5114 ANGLE = 3684.5229 DIHED = 5391.6022 1-4 NB = 1784.2600 1-4 EEL = 24342.1600 VDWAALS = 52256.0945 EELEC = -485125.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 145814.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318212.4965 EKtot = 78347.4853 EPtot = -396559.9817 BOND = 1395.0530 ANGLE = 3651.1792 DIHED = 5352.6876 1-4 NB = 1773.5935 1-4 EEL = 24402.3280 VDWAALS = 52678.5482 EELEC = -485813.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 145815.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318212.3216 EKtot = 78553.1706 EPtot = -396765.4922 BOND = 1386.1667 ANGLE = 3690.4604 DIHED = 5328.7430 1-4 NB = 1787.2631 1-4 EEL = 24365.9921 VDWAALS = 52982.3498 EELEC = -486306.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 145816.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318209.4792 EKtot = 77809.4316 EPtot = -396018.9108 BOND = 1371.1048 ANGLE = 3790.2354 DIHED = 5362.6117 1-4 NB = 1774.2123 1-4 EEL = 24354.4974 VDWAALS = 52426.3701 EELEC = -485097.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 145817.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318210.1987 EKtot = 77999.7992 EPtot = -396209.9979 BOND = 1404.6565 ANGLE = 3711.8150 DIHED = 5386.6157 1-4 NB = 1783.2152 1-4 EEL = 24287.9292 VDWAALS = 52286.7083 EELEC = -485070.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 145818.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318211.6093 EKtot = 77995.2529 EPtot = -396206.8622 BOND = 1391.1225 ANGLE = 3674.8609 DIHED = 5403.1949 1-4 NB = 1785.4709 1-4 EEL = 24364.2887 VDWAALS = 52905.3526 EELEC = -485731.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 145819.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318210.9229 EKtot = 78015.9656 EPtot = -396226.8885 BOND = 1437.6144 ANGLE = 3724.2422 DIHED = 5422.2315 1-4 NB = 1783.3794 1-4 EEL = 24382.5922 VDWAALS = 52009.7760 EELEC = -484986.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 145820.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318212.3475 EKtot = 77999.5100 EPtot = -396211.8575 BOND = 1351.1472 ANGLE = 3662.7927 DIHED = 5395.0415 1-4 NB = 1772.0731 1-4 EEL = 24315.9283 VDWAALS = 52445.5033 EELEC = -485154.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 145821.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318210.2969 EKtot = 78289.3236 EPtot = -396499.6204 BOND = 1433.3086 ANGLE = 3768.6848 DIHED = 5401.3928 1-4 NB = 1757.8600 1-4 EEL = 24329.2056 VDWAALS = 52179.4915 EELEC = -485369.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 145822.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318210.5863 EKtot = 78016.7585 EPtot = -396227.3447 BOND = 1401.5281 ANGLE = 3759.0919 DIHED = 5427.0857 1-4 NB = 1785.2713 1-4 EEL = 24331.2032 VDWAALS = 52532.4529 EELEC = -485463.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 145823.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318210.0458 EKtot = 78267.9188 EPtot = -396477.9645 BOND = 1424.6812 ANGLE = 3715.8167 DIHED = 5399.4015 1-4 NB = 1799.5528 1-4 EEL = 24345.0288 VDWAALS = 52699.4587 EELEC = -485861.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 145824.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318209.5469 EKtot = 78129.3459 EPtot = -396338.8928 BOND = 1445.8149 ANGLE = 3693.5507 DIHED = 5413.5352 1-4 NB = 1747.8330 1-4 EEL = 24322.5632 VDWAALS = 52481.5500 EELEC = -485443.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6901E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 145825.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318211.4613 EKtot = 78246.6296 EPtot = -396458.0909 BOND = 1353.0963 ANGLE = 3759.7526 DIHED = 5424.1211 1-4 NB = 1762.9749 1-4 EEL = 24263.2298 VDWAALS = 52154.5812 EELEC = -485175.8468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 145826.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318211.4739 EKtot = 78233.5704 EPtot = -396445.0443 BOND = 1415.9649 ANGLE = 3697.5439 DIHED = 5413.5382 1-4 NB = 1754.8115 1-4 EEL = 24250.3745 VDWAALS = 52707.2393 EELEC = -485684.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 145827.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318210.7130 EKtot = 77790.2378 EPtot = -396000.9508 BOND = 1369.0752 ANGLE = 3653.4988 DIHED = 5417.1335 1-4 NB = 1800.9515 1-4 EEL = 24406.2455 VDWAALS = 52147.2532 EELEC = -484795.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 145828.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318209.3000 EKtot = 77848.4154 EPtot = -396057.7154 BOND = 1395.2454 ANGLE = 3697.4296 DIHED = 5402.4910 1-4 NB = 1819.8387 1-4 EEL = 24363.6741 VDWAALS = 52153.4271 EELEC = -484889.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4004E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 145829.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318210.8481 EKtot = 78069.5077 EPtot = -396280.3558 BOND = 1397.4677 ANGLE = 3692.1416 DIHED = 5406.5511 1-4 NB = 1783.1228 1-4 EEL = 24338.8061 VDWAALS = 52563.8831 EELEC = -485462.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7896E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 145830.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318210.4712 EKtot = 78279.2810 EPtot = -396489.7523 BOND = 1372.4416 ANGLE = 3715.6011 DIHED = 5389.8485 1-4 NB = 1766.5915 1-4 EEL = 24286.3405 VDWAALS = 52177.8223 EELEC = -485198.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 145831.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318210.8158 EKtot = 78185.5929 EPtot = -396396.4087 BOND = 1383.8893 ANGLE = 3705.6908 DIHED = 5409.0098 1-4 NB = 1780.8081 1-4 EEL = 24365.7133 VDWAALS = 52517.8283 EELEC = -485559.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 145832.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318211.1169 EKtot = 77952.5387 EPtot = -396163.6556 BOND = 1388.5530 ANGLE = 3722.2341 DIHED = 5396.7942 1-4 NB = 1765.6250 1-4 EEL = 24344.2948 VDWAALS = 52475.2729 EELEC = -485256.4295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 145833.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318212.3581 EKtot = 77928.9501 EPtot = -396141.3081 BOND = 1354.1153 ANGLE = 3663.2373 DIHED = 5417.6814 1-4 NB = 1773.1694 1-4 EEL = 24356.0344 VDWAALS = 53063.1734 EELEC = -485768.7195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 145834.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318208.3198 EKtot = 77836.9171 EPtot = -396045.2369 BOND = 1395.1854 ANGLE = 3752.1478 DIHED = 5421.2126 1-4 NB = 1770.0979 1-4 EEL = 24318.8877 VDWAALS = 52296.6192 EELEC = -484999.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 145835.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318209.9997 EKtot = 77938.6352 EPtot = -396148.6349 BOND = 1361.1627 ANGLE = 3681.1921 DIHED = 5384.3235 1-4 NB = 1785.0344 1-4 EEL = 24401.7925 VDWAALS = 52472.6814 EELEC = -485234.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 145836.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318210.8585 EKtot = 78301.2526 EPtot = -396512.1111 BOND = 1433.1727 ANGLE = 3710.3015 DIHED = 5422.7955 1-4 NB = 1737.3813 1-4 EEL = 24266.9986 VDWAALS = 52377.2806 EELEC = -485460.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 145837.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318210.5593 EKtot = 78002.2128 EPtot = -396212.7720 BOND = 1405.8663 ANGLE = 3705.8641 DIHED = 5395.5171 1-4 NB = 1769.1318 1-4 EEL = 24344.9339 VDWAALS = 51946.4307 EELEC = -484780.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 145838.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318212.0738 EKtot = 78354.1941 EPtot = -396566.2679 BOND = 1420.8452 ANGLE = 3711.0375 DIHED = 5403.1140 1-4 NB = 1770.4579 1-4 EEL = 24340.6191 VDWAALS = 52614.0718 EELEC = -485826.4135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 145839.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318211.0148 EKtot = 78399.3585 EPtot = -396610.3732 BOND = 1429.7466 ANGLE = 3719.2042 DIHED = 5391.4130 1-4 NB = 1779.3764 1-4 EEL = 24403.6349 VDWAALS = 52513.6420 EELEC = -485847.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 145840.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318210.0716 EKtot = 77788.4978 EPtot = -395998.5694 BOND = 1405.2050 ANGLE = 3736.8321 DIHED = 5372.2496 1-4 NB = 1755.0905 1-4 EEL = 24307.7914 VDWAALS = 52852.2057 EELEC = -485427.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 145841.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318210.7414 EKtot = 78255.1163 EPtot = -396465.8577 BOND = 1452.0851 ANGLE = 3638.8447 DIHED = 5342.9021 1-4 NB = 1782.5378 1-4 EEL = 24359.4098 VDWAALS = 52562.4862 EELEC = -485604.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 145842.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318209.3277 EKtot = 78340.9842 EPtot = -396550.3119 BOND = 1392.9281 ANGLE = 3737.8080 DIHED = 5425.6497 1-4 NB = 1772.4745 1-4 EEL = 24386.7167 VDWAALS = 52935.9598 EELEC = -486201.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 145843.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318210.0625 EKtot = 77818.1651 EPtot = -396028.2276 BOND = 1394.4785 ANGLE = 3671.9071 DIHED = 5362.9469 1-4 NB = 1783.7582 1-4 EEL = 24359.5780 VDWAALS = 52332.3675 EELEC = -484933.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 145844.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318210.4519 EKtot = 78094.1706 EPtot = -396304.6226 BOND = 1408.0816 ANGLE = 3661.0482 DIHED = 5383.9940 1-4 NB = 1788.0319 1-4 EEL = 24337.7093 VDWAALS = 52621.2151 EELEC = -485504.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 145845.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318210.5942 EKtot = 78183.0995 EPtot = -396393.6937 BOND = 1442.0225 ANGLE = 3674.9858 DIHED = 5368.1043 1-4 NB = 1791.1780 1-4 EEL = 24348.4191 VDWAALS = 52564.6645 EELEC = -485583.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 145846.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318210.7381 EKtot = 77896.1013 EPtot = -396106.8394 BOND = 1358.9581 ANGLE = 3726.2259 DIHED = 5378.3965 1-4 NB = 1748.5167 1-4 EEL = 24363.9640 VDWAALS = 52550.3212 EELEC = -485233.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 145847.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318209.2526 EKtot = 78143.2937 EPtot = -396352.5463 BOND = 1389.2009 ANGLE = 3749.7791 DIHED = 5390.8597 1-4 NB = 1770.8262 1-4 EEL = 24362.3307 VDWAALS = 52945.0295 EELEC = -485960.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 145848.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318209.0334 EKtot = 78141.9097 EPtot = -396350.9431 BOND = 1378.0762 ANGLE = 3689.3153 DIHED = 5387.3780 1-4 NB = 1823.0941 1-4 EEL = 24363.3889 VDWAALS = 51833.3695 EELEC = -484825.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 145849.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318212.1080 EKtot = 78031.6592 EPtot = -396243.7672 BOND = 1394.3787 ANGLE = 3665.3551 DIHED = 5335.5461 1-4 NB = 1821.2289 1-4 EEL = 24380.6965 VDWAALS = 52646.4842 EELEC = -485487.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 145850.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318211.9017 EKtot = 78263.9664 EPtot = -396475.8682 BOND = 1377.7785 ANGLE = 3699.2516 DIHED = 5369.4050 1-4 NB = 1790.9033 1-4 EEL = 24356.6623 VDWAALS = 52279.9650 EELEC = -485349.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 145851.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318208.5591 EKtot = 78181.9508 EPtot = -396390.5100 BOND = 1395.3674 ANGLE = 3758.0695 DIHED = 5373.1853 1-4 NB = 1764.0884 1-4 EEL = 24433.0022 VDWAALS = 52266.9165 EELEC = -485381.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 145852.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318211.4122 EKtot = 78425.1610 EPtot = -396636.5733 BOND = 1421.9266 ANGLE = 3682.8412 DIHED = 5444.2307 1-4 NB = 1757.3184 1-4 EEL = 24309.3490 VDWAALS = 51879.8444 EELEC = -485132.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 145853.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318211.1184 EKtot = 78192.2731 EPtot = -396403.3915 BOND = 1378.9687 ANGLE = 3730.9436 DIHED = 5381.8536 1-4 NB = 1776.1263 1-4 EEL = 24351.7702 VDWAALS = 52681.6516 EELEC = -485704.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 145854.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318211.0243 EKtot = 78296.4690 EPtot = -396507.4933 BOND = 1350.1832 ANGLE = 3697.7866 DIHED = 5418.4620 1-4 NB = 1786.4272 1-4 EEL = 24445.4566 VDWAALS = 52039.1952 EELEC = -485245.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 145855.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318211.0484 EKtot = 78181.6598 EPtot = -396392.7082 BOND = 1353.8672 ANGLE = 3776.9356 DIHED = 5370.6676 1-4 NB = 1775.9165 1-4 EEL = 24360.5564 VDWAALS = 53005.7765 EELEC = -486036.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 145856.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318211.3091 EKtot = 78105.0953 EPtot = -396316.4044 BOND = 1395.9266 ANGLE = 3711.8293 DIHED = 5371.1341 1-4 NB = 1834.5134 1-4 EEL = 24354.2355 VDWAALS = 52568.5193 EELEC = -485552.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 145857.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318210.7586 EKtot = 78448.6971 EPtot = -396659.4556 BOND = 1346.3269 ANGLE = 3716.3899 DIHED = 5351.4939 1-4 NB = 1802.2579 1-4 EEL = 24343.0006 VDWAALS = 52613.2036 EELEC = -485832.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 145858.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318210.5718 EKtot = 77836.3616 EPtot = -396046.9334 BOND = 1421.7807 ANGLE = 3629.7377 DIHED = 5380.5451 1-4 NB = 1822.6552 1-4 EEL = 24382.1296 VDWAALS = 52131.0457 EELEC = -484814.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 145859.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318209.6747 EKtot = 77956.0373 EPtot = -396165.7119 BOND = 1373.9926 ANGLE = 3765.1929 DIHED = 5381.5263 1-4 NB = 1773.2526 1-4 EEL = 24383.0975 VDWAALS = 52364.5263 EELEC = -485207.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 145860.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318209.2106 EKtot = 78066.6277 EPtot = -396275.8383 BOND = 1414.2072 ANGLE = 3699.2249 DIHED = 5355.4943 1-4 NB = 1774.4205 1-4 EEL = 24404.1821 VDWAALS = 52058.7677 EELEC = -484982.1352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 145861.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318209.8814 EKtot = 77975.1705 EPtot = -396185.0519 BOND = 1340.0288 ANGLE = 3730.1309 DIHED = 5377.9755 1-4 NB = 1788.3256 1-4 EEL = 24361.0053 VDWAALS = 53184.9894 EELEC = -485967.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 145862.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318210.5978 EKtot = 78046.1689 EPtot = -396256.7667 BOND = 1306.2380 ANGLE = 3663.9489 DIHED = 5405.9616 1-4 NB = 1791.4190 1-4 EEL = 24357.1277 VDWAALS = 52799.5421 EELEC = -485581.0039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 145863.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318211.2868 EKtot = 78035.1358 EPtot = -396246.4226 BOND = 1354.9369 ANGLE = 3763.8629 DIHED = 5382.1293 1-4 NB = 1753.2674 1-4 EEL = 24334.6296 VDWAALS = 52571.9334 EELEC = -485407.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 145864.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318210.3901 EKtot = 78060.2684 EPtot = -396270.6586 BOND = 1429.1471 ANGLE = 3688.0180 DIHED = 5386.4132 1-4 NB = 1787.8866 1-4 EEL = 24355.1341 VDWAALS = 52505.6455 EELEC = -485422.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 145865.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318209.6720 EKtot = 78182.9267 EPtot = -396392.5987 BOND = 1424.1548 ANGLE = 3751.3671 DIHED = 5376.9738 1-4 NB = 1773.6361 1-4 EEL = 24377.1753 VDWAALS = 52506.9349 EELEC = -485602.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 145866.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318210.4753 EKtot = 78288.2058 EPtot = -396498.6811 BOND = 1410.6145 ANGLE = 3700.7217 DIHED = 5411.4206 1-4 NB = 1780.0915 1-4 EEL = 24362.6584 VDWAALS = 52951.6016 EELEC = -486115.7894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 145867.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318210.1439 EKtot = 78178.8858 EPtot = -396389.0297 BOND = 1361.9220 ANGLE = 3729.7932 DIHED = 5406.1799 1-4 NB = 1805.9101 1-4 EEL = 24399.7331 VDWAALS = 52422.6080 EELEC = -485515.1760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 145868.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318210.6833 EKtot = 78185.7402 EPtot = -396396.4235 BOND = 1402.8093 ANGLE = 3678.7804 DIHED = 5397.5086 1-4 NB = 1782.7971 1-4 EEL = 24380.5331 VDWAALS = 52626.9217 EELEC = -485665.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 145869.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318209.4646 EKtot = 77983.8710 EPtot = -396193.3356 BOND = 1426.1318 ANGLE = 3828.1894 DIHED = 5359.4831 1-4 NB = 1760.7623 1-4 EEL = 24325.4635 VDWAALS = 52338.7860 EELEC = -485232.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 145870.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318209.4752 EKtot = 78141.0860 EPtot = -396350.5612 BOND = 1398.9578 ANGLE = 3774.8143 DIHED = 5399.1782 1-4 NB = 1786.4767 1-4 EEL = 24285.6755 VDWAALS = 52289.0096 EELEC = -485284.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 145871.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318210.2590 EKtot = 77964.1516 EPtot = -396174.4106 BOND = 1395.5905 ANGLE = 3756.9643 DIHED = 5385.7032 1-4 NB = 1754.5079 1-4 EEL = 24374.3999 VDWAALS = 52592.0110 EELEC = -485433.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 145872.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318209.7799 EKtot = 78133.1510 EPtot = -396342.9309 BOND = 1390.5344 ANGLE = 3700.7315 DIHED = 5393.1725 1-4 NB = 1778.4656 1-4 EEL = 24364.5939 VDWAALS = 52754.4093 EELEC = -485724.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 145873.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318210.9687 EKtot = 78324.7853 EPtot = -396535.7540 BOND = 1416.6901 ANGLE = 3666.0659 DIHED = 5384.2710 1-4 NB = 1788.2299 1-4 EEL = 24364.5396 VDWAALS = 52788.4673 EELEC = -485944.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 145874.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318209.3860 EKtot = 78176.1655 EPtot = -396385.5515 BOND = 1423.8140 ANGLE = 3757.7340 DIHED = 5345.7450 1-4 NB = 1769.4600 1-4 EEL = 24331.8051 VDWAALS = 52798.4978 EELEC = -485812.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 145875.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318209.7013 EKtot = 77767.9684 EPtot = -395977.6697 BOND = 1420.0205 ANGLE = 3768.3877 DIHED = 5407.8834 1-4 NB = 1791.4803 1-4 EEL = 24398.3159 VDWAALS = 52616.6913 EELEC = -485380.4487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 145876.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318209.9760 EKtot = 77967.1113 EPtot = -396177.0873 BOND = 1401.1011 ANGLE = 3782.1250 DIHED = 5397.1397 1-4 NB = 1809.0055 1-4 EEL = 24335.5696 VDWAALS = 52499.1365 EELEC = -485401.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 145877.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318210.0163 EKtot = 77880.8843 EPtot = -396090.9006 BOND = 1371.9188 ANGLE = 3810.2932 DIHED = 5399.4735 1-4 NB = 1803.1279 1-4 EEL = 24382.9896 VDWAALS = 52921.7765 EELEC = -485780.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 145878.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318211.7704 EKtot = 78118.3193 EPtot = -396330.0897 BOND = 1388.6663 ANGLE = 3712.6351 DIHED = 5391.6886 1-4 NB = 1762.8495 1-4 EEL = 24384.9549 VDWAALS = 52232.9964 EELEC = -485203.8805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3429E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 145879.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318211.4527 EKtot = 78515.9353 EPtot = -396727.3880 BOND = 1366.3736 ANGLE = 3812.8123 DIHED = 5396.7316 1-4 NB = 1793.1675 1-4 EEL = 24378.0683 VDWAALS = 53389.5925 EELEC = -486864.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 145880.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318211.5830 EKtot = 78140.8245 EPtot = -396352.4075 BOND = 1427.7305 ANGLE = 3766.9235 DIHED = 5355.4850 1-4 NB = 1754.6619 1-4 EEL = 24326.9800 VDWAALS = 52295.2985 EELEC = -485279.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 145881.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318210.5186 EKtot = 78130.7359 EPtot = -396341.2545 BOND = 1416.0388 ANGLE = 3734.2944 DIHED = 5383.0710 1-4 NB = 1788.2649 1-4 EEL = 24331.4962 VDWAALS = 52666.6083 EELEC = -485661.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 145882.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318210.6888 EKtot = 78227.7730 EPtot = -396438.4618 BOND = 1411.5324 ANGLE = 3798.6362 DIHED = 5408.7518 1-4 NB = 1784.2644 1-4 EEL = 24388.3422 VDWAALS = 53314.3877 EELEC = -486544.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 145883.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318209.2091 EKtot = 78251.5292 EPtot = -396460.7382 BOND = 1424.3787 ANGLE = 3702.3548 DIHED = 5418.9328 1-4 NB = 1753.0154 1-4 EEL = 24312.8436 VDWAALS = 52795.0682 EELEC = -485867.3317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 145884.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318211.4611 EKtot = 77854.7836 EPtot = -396066.2448 BOND = 1341.0589 ANGLE = 3712.7426 DIHED = 5422.6060 1-4 NB = 1809.8711 1-4 EEL = 24405.0345 VDWAALS = 52707.9724 EELEC = -485465.5302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 145885.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318208.8950 EKtot = 78218.2836 EPtot = -396427.1787 BOND = 1348.8194 ANGLE = 3802.8661 DIHED = 5340.3838 1-4 NB = 1785.4718 1-4 EEL = 24318.6548 VDWAALS = 52467.6585 EELEC = -485491.0330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 145886.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318211.0430 EKtot = 78335.0373 EPtot = -396546.0802 BOND = 1359.9463 ANGLE = 3701.4410 DIHED = 5338.7871 1-4 NB = 1784.8052 1-4 EEL = 24329.1019 VDWAALS = 52524.3269 EELEC = -485584.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 145887.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318209.5790 EKtot = 78121.1705 EPtot = -396330.7495 BOND = 1400.9871 ANGLE = 3720.9873 DIHED = 5387.1198 1-4 NB = 1787.3318 1-4 EEL = 24336.5270 VDWAALS = 52697.4144 EELEC = -485661.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 145888.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318209.2490 EKtot = 77910.0657 EPtot = -396119.3147 BOND = 1404.8495 ANGLE = 3782.5457 DIHED = 5389.3613 1-4 NB = 1804.7778 1-4 EEL = 24275.1799 VDWAALS = 51923.3506 EELEC = -484699.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 145889.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318207.9233 EKtot = 78186.8347 EPtot = -396394.7580 BOND = 1429.6855 ANGLE = 3800.3117 DIHED = 5374.0505 1-4 NB = 1775.9151 1-4 EEL = 24372.6794 VDWAALS = 52347.4973 EELEC = -485494.8975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 145890.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318209.7646 EKtot = 77982.2390 EPtot = -396192.0037 BOND = 1408.1364 ANGLE = 3723.2881 DIHED = 5399.6785 1-4 NB = 1764.5191 1-4 EEL = 24259.9544 VDWAALS = 52174.6664 EELEC = -484922.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 145891.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318210.8697 EKtot = 78060.3553 EPtot = -396271.2250 BOND = 1414.8449 ANGLE = 3769.3114 DIHED = 5404.2497 1-4 NB = 1788.0451 1-4 EEL = 24313.3151 VDWAALS = 52218.6165 EELEC = -485179.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 145892.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318209.5148 EKtot = 77869.3973 EPtot = -396078.9122 BOND = 1399.1138 ANGLE = 3767.5978 DIHED = 5437.5605 1-4 NB = 1789.5806 1-4 EEL = 24379.3359 VDWAALS = 51855.3868 EELEC = -484707.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 145893.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318210.7631 EKtot = 78324.4573 EPtot = -396535.2204 BOND = 1406.5775 ANGLE = 3739.0327 DIHED = 5362.3219 1-4 NB = 1773.8419 1-4 EEL = 24378.1055 VDWAALS = 52154.7216 EELEC = -485349.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 145894.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318209.7689 EKtot = 78047.8628 EPtot = -396257.6317 BOND = 1318.0967 ANGLE = 3713.5812 DIHED = 5338.1363 1-4 NB = 1795.7811 1-4 EEL = 24408.4550 VDWAALS = 52606.6633 EELEC = -485438.3453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 145895.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318210.3151 EKtot = 78087.5971 EPtot = -396297.9122 BOND = 1369.4700 ANGLE = 3705.5806 DIHED = 5385.1173 1-4 NB = 1766.1075 1-4 EEL = 24323.1526 VDWAALS = 52197.3406 EELEC = -485044.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 145896.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318210.4952 EKtot = 78041.6896 EPtot = -396252.1848 BOND = 1414.2821 ANGLE = 3652.7252 DIHED = 5395.4199 1-4 NB = 1759.0274 1-4 EEL = 24329.4050 VDWAALS = 52367.5117 EELEC = -485170.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 145897.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318210.1800 EKtot = 78113.7105 EPtot = -396323.8906 BOND = 1380.5140 ANGLE = 3707.4271 DIHED = 5382.2349 1-4 NB = 1805.5443 1-4 EEL = 24366.2668 VDWAALS = 51883.0344 EELEC = -484848.9120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 145898.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318210.1680 EKtot = 78064.6585 EPtot = -396274.8265 BOND = 1396.2880 ANGLE = 3600.2655 DIHED = 5398.2527 1-4 NB = 1809.6777 1-4 EEL = 24436.3339 VDWAALS = 52503.6607 EELEC = -485419.3050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 145899.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318210.3689 EKtot = 78131.3127 EPtot = -396341.6816 BOND = 1393.6594 ANGLE = 3705.9703 DIHED = 5349.1146 1-4 NB = 1778.0808 1-4 EEL = 24394.2042 VDWAALS = 52490.7850 EELEC = -485453.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 145900.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318209.7090 EKtot = 78166.3574 EPtot = -396376.0664 BOND = 1407.8836 ANGLE = 3661.2714 DIHED = 5387.8654 1-4 NB = 1756.1151 1-4 EEL = 24364.0586 VDWAALS = 52464.5125 EELEC = -485417.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 145901.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318210.8549 EKtot = 78169.0351 EPtot = -396379.8900 BOND = 1389.7511 ANGLE = 3613.1249 DIHED = 5382.7328 1-4 NB = 1814.8798 1-4 EEL = 24391.1770 VDWAALS = 52322.8580 EELEC = -485294.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 145902.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318210.2397 EKtot = 78094.6363 EPtot = -396304.8761 BOND = 1329.8682 ANGLE = 3706.5195 DIHED = 5441.2469 1-4 NB = 1792.4163 1-4 EEL = 24310.5464 VDWAALS = 52549.8338 EELEC = -485435.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 145903.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318211.8327 EKtot = 78047.2131 EPtot = -396259.0458 BOND = 1327.9656 ANGLE = 3721.3509 DIHED = 5391.9088 1-4 NB = 1773.2793 1-4 EEL = 24314.8825 VDWAALS = 53169.5248 EELEC = -485957.9577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 145904.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318210.7314 EKtot = 78107.4357 EPtot = -396318.1671 BOND = 1426.6221 ANGLE = 3655.3923 DIHED = 5373.6307 1-4 NB = 1770.1887 1-4 EEL = 24347.7045 VDWAALS = 52068.2334 EELEC = -484959.9387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 145905.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318208.8364 EKtot = 77980.6498 EPtot = -396189.4862 BOND = 1435.9866 ANGLE = 3744.5682 DIHED = 5420.1265 1-4 NB = 1815.4422 1-4 EEL = 24334.7394 VDWAALS = 52680.3420 EELEC = -485620.6910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 145906.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318208.7336 EKtot = 78097.3729 EPtot = -396306.1064 BOND = 1430.5322 ANGLE = 3738.9414 DIHED = 5395.5556 1-4 NB = 1782.9896 1-4 EEL = 24337.4292 VDWAALS = 52863.3294 EELEC = -485854.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 145907.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318210.1562 EKtot = 77973.1892 EPtot = -396183.3455 BOND = 1400.1999 ANGLE = 3713.0677 DIHED = 5401.8801 1-4 NB = 1785.5873 1-4 EEL = 24486.6074 VDWAALS = 52902.5422 EELEC = -485873.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 145908.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318209.3286 EKtot = 78027.7729 EPtot = -396237.1015 BOND = 1386.1318 ANGLE = 3788.7585 DIHED = 5452.8495 1-4 NB = 1812.9521 1-4 EEL = 24407.5703 VDWAALS = 52293.0862 EELEC = -485378.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 145909.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318209.2777 EKtot = 78172.5256 EPtot = -396381.8033 BOND = 1412.3302 ANGLE = 3716.0191 DIHED = 5357.2551 1-4 NB = 1758.3023 1-4 EEL = 24362.5410 VDWAALS = 52473.4964 EELEC = -485461.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 145910.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318210.3780 EKtot = 77957.0241 EPtot = -396167.4021 BOND = 1425.8532 ANGLE = 3682.8373 DIHED = 5406.7850 1-4 NB = 1785.1120 1-4 EEL = 24396.4258 VDWAALS = 52466.2554 EELEC = -485330.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 145911.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318209.2305 EKtot = 77833.3161 EPtot = -396042.5466 BOND = 1449.1099 ANGLE = 3697.0657 DIHED = 5365.8802 1-4 NB = 1802.2409 1-4 EEL = 24388.2785 VDWAALS = 52237.0286 EELEC = -484982.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 145912.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318210.7893 EKtot = 78132.6837 EPtot = -396343.4730 BOND = 1384.4054 ANGLE = 3722.4116 DIHED = 5339.7931 1-4 NB = 1775.6321 1-4 EEL = 24342.1226 VDWAALS = 52181.4229 EELEC = -485089.2606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 145913.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318212.2204 EKtot = 78171.7501 EPtot = -396383.9704 BOND = 1409.0088 ANGLE = 3703.4107 DIHED = 5358.5639 1-4 NB = 1787.0652 1-4 EEL = 24388.0941 VDWAALS = 52792.0481 EELEC = -485822.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 145914.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318211.1030 EKtot = 78329.6002 EPtot = -396540.7032 BOND = 1373.9290 ANGLE = 3675.5867 DIHED = 5416.2385 1-4 NB = 1783.8858 1-4 EEL = 24408.1761 VDWAALS = 52882.3030 EELEC = -486080.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 145915.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318210.0279 EKtot = 77912.7332 EPtot = -396122.7611 BOND = 1339.3290 ANGLE = 3697.6126 DIHED = 5365.1265 1-4 NB = 1798.8597 1-4 EEL = 24407.1537 VDWAALS = 51832.3815 EELEC = -484563.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 145916.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318211.5737 EKtot = 78178.7181 EPtot = -396390.2918 BOND = 1412.2173 ANGLE = 3604.3255 DIHED = 5389.6942 1-4 NB = 1790.7594 1-4 EEL = 24348.6234 VDWAALS = 52493.6269 EELEC = -485429.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 145917.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318210.0752 EKtot = 77957.2615 EPtot = -396167.3367 BOND = 1371.3043 ANGLE = 3791.3537 DIHED = 5396.5089 1-4 NB = 1789.6776 1-4 EEL = 24418.6507 VDWAALS = 51925.0390 EELEC = -484859.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 145918.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318210.3611 EKtot = 78268.1921 EPtot = -396478.5532 BOND = 1351.7898 ANGLE = 3666.9453 DIHED = 5364.0146 1-4 NB = 1762.0987 1-4 EEL = 24334.1311 VDWAALS = 52676.2517 EELEC = -485633.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 145919.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318209.7731 EKtot = 77839.8097 EPtot = -396049.5828 BOND = 1336.8478 ANGLE = 3699.4160 DIHED = 5361.7062 1-4 NB = 1776.4514 1-4 EEL = 24404.0458 VDWAALS = 52148.9378 EELEC = -484776.9878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 145920.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318211.3496 EKtot = 78030.6518 EPtot = -396242.0014 BOND = 1415.9384 ANGLE = 3682.7076 DIHED = 5383.2664 1-4 NB = 1760.8885 1-4 EEL = 24344.5862 VDWAALS = 52176.6251 EELEC = -485006.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 145921.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318211.1181 EKtot = 78111.2332 EPtot = -396322.3513 BOND = 1426.8567 ANGLE = 3682.4963 DIHED = 5389.6155 1-4 NB = 1773.3131 1-4 EEL = 24453.9017 VDWAALS = 52978.3423 EELEC = -486026.8771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3372E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 145922.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318209.1093 EKtot = 78171.1962 EPtot = -396380.3055 BOND = 1406.0165 ANGLE = 3770.5429 DIHED = 5369.6756 1-4 NB = 1813.2524 1-4 EEL = 24404.9056 VDWAALS = 52639.9574 EELEC = -485784.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 145923.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318210.3796 EKtot = 78193.2842 EPtot = -396403.6638 BOND = 1378.4893 ANGLE = 3760.6432 DIHED = 5374.9873 1-4 NB = 1777.5987 1-4 EEL = 24358.9751 VDWAALS = 52573.0881 EELEC = -485627.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 145924.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318210.6261 EKtot = 78020.0542 EPtot = -396230.6803 BOND = 1399.6631 ANGLE = 3797.9617 DIHED = 5379.7556 1-4 NB = 1756.3548 1-4 EEL = 24331.4091 VDWAALS = 52333.2326 EELEC = -485229.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 145925.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318210.7178 EKtot = 77993.9310 EPtot = -396204.6488 BOND = 1370.6007 ANGLE = 3709.7702 DIHED = 5409.0828 1-4 NB = 1767.7990 1-4 EEL = 24309.0764 VDWAALS = 52715.1605 EELEC = -485486.1384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 145926.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318210.4303 EKtot = 78091.2917 EPtot = -396301.7219 BOND = 1426.7881 ANGLE = 3766.6801 DIHED = 5388.3765 1-4 NB = 1767.0325 1-4 EEL = 24370.3762 VDWAALS = 52821.5470 EELEC = -485842.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 145927.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318211.7317 EKtot = 78121.2242 EPtot = -396332.9559 BOND = 1391.9924 ANGLE = 3728.0670 DIHED = 5376.4724 1-4 NB = 1776.3576 1-4 EEL = 24359.0800 VDWAALS = 52275.8762 EELEC = -485240.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 145928.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318211.6535 EKtot = 78283.4862 EPtot = -396495.1398 BOND = 1428.4480 ANGLE = 3698.1253 DIHED = 5365.4650 1-4 NB = 1771.7665 1-4 EEL = 24394.5679 VDWAALS = 51908.0469 EELEC = -485061.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4013E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 145929.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318210.6108 EKtot = 77998.7429 EPtot = -396209.3537 BOND = 1372.4093 ANGLE = 3765.4313 DIHED = 5398.6929 1-4 NB = 1771.4018 1-4 EEL = 24344.9815 VDWAALS = 52431.3818 EELEC = -485293.6521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 145930.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318211.6803 EKtot = 78264.2370 EPtot = -396475.9172 BOND = 1392.4277 ANGLE = 3772.8699 DIHED = 5381.2598 1-4 NB = 1780.7622 1-4 EEL = 24337.2100 VDWAALS = 52329.9606 EELEC = -485470.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 145931.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318210.8697 EKtot = 78037.0512 EPtot = -396247.9210 BOND = 1363.8664 ANGLE = 3737.8409 DIHED = 5403.8821 1-4 NB = 1791.3739 1-4 EEL = 24424.1037 VDWAALS = 52729.8174 EELEC = -485698.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 145932.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318210.4959 EKtot = 78048.7289 EPtot = -396259.2248 BOND = 1408.3064 ANGLE = 3725.4383 DIHED = 5398.4037 1-4 NB = 1790.8674 1-4 EEL = 24448.4912 VDWAALS = 52232.7093 EELEC = -485263.4411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 145933.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318211.5527 EKtot = 78268.4903 EPtot = -396480.0430 BOND = 1382.8078 ANGLE = 3758.1720 DIHED = 5416.0334 1-4 NB = 1804.4345 1-4 EEL = 24458.4265 VDWAALS = 52702.6391 EELEC = -486002.5564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 145934.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318211.7744 EKtot = 78409.8118 EPtot = -396621.5863 BOND = 1357.1135 ANGLE = 3709.5155 DIHED = 5421.6650 1-4 NB = 1795.5785 1-4 EEL = 24390.1247 VDWAALS = 52865.3666 EELEC = -486160.9501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 145935.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318209.3385 EKtot = 77934.0402 EPtot = -396143.3787 BOND = 1416.1228 ANGLE = 3732.1821 DIHED = 5434.6258 1-4 NB = 1784.8962 1-4 EEL = 24412.8806 VDWAALS = 52320.5843 EELEC = -485244.6705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 145936.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318209.1046 EKtot = 78090.9091 EPtot = -396300.0137 BOND = 1350.0677 ANGLE = 3752.4301 DIHED = 5392.8916 1-4 NB = 1815.0691 1-4 EEL = 24441.8190 VDWAALS = 52604.9532 EELEC = -485657.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 145937.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318210.7892 EKtot = 78228.8624 EPtot = -396439.6517 BOND = 1372.5330 ANGLE = 3620.5993 DIHED = 5388.6326 1-4 NB = 1777.4338 1-4 EEL = 24322.1924 VDWAALS = 52560.1142 EELEC = -485481.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 145938.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318210.9119 EKtot = 78131.0023 EPtot = -396341.9142 BOND = 1396.2733 ANGLE = 3676.7558 DIHED = 5335.5853 1-4 NB = 1802.6891 1-4 EEL = 24393.8008 VDWAALS = 53158.7165 EELEC = -486105.7351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 145939.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318209.9807 EKtot = 78218.2945 EPtot = -396428.2752 BOND = 1384.5493 ANGLE = 3804.9112 DIHED = 5356.6059 1-4 NB = 1796.9874 1-4 EEL = 24363.9431 VDWAALS = 52457.4034 EELEC = -485592.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 145940.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -318210.8131 EKtot = 77641.9890 EPtot = -395852.8021 BOND = 1425.4614 ANGLE = 3700.9330 DIHED = 5411.7466 1-4 NB = 1802.6188 1-4 EEL = 24448.7546 VDWAALS = 52499.9907 EELEC = -485142.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 145941.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318210.7530 EKtot = 78281.8512 EPtot = -396492.6042 BOND = 1412.4224 ANGLE = 3708.6827 DIHED = 5386.0354 1-4 NB = 1793.6522 1-4 EEL = 24405.5772 VDWAALS = 52838.4388 EELEC = -486037.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2912E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 145942.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318209.9587 EKtot = 78094.5774 EPtot = -396304.5361 BOND = 1386.0780 ANGLE = 3796.1473 DIHED = 5407.7587 1-4 NB = 1765.8784 1-4 EEL = 24344.9192 VDWAALS = 52822.6399 EELEC = -485827.9576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 145943.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318212.2639 EKtot = 78415.7623 EPtot = -396628.0261 BOND = 1383.5017 ANGLE = 3675.7553 DIHED = 5394.1054 1-4 NB = 1812.7761 1-4 EEL = 24489.5852 VDWAALS = 52291.7645 EELEC = -485675.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 145944.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318212.1956 EKtot = 78433.3910 EPtot = -396645.5865 BOND = 1378.9912 ANGLE = 3795.5903 DIHED = 5421.3298 1-4 NB = 1798.8219 1-4 EEL = 24389.6145 VDWAALS = 52852.2441 EELEC = -486282.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 145945.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318211.0237 EKtot = 78263.6669 EPtot = -396474.6906 BOND = 1418.4850 ANGLE = 3739.1893 DIHED = 5401.4534 1-4 NB = 1783.8198 1-4 EEL = 24311.2458 VDWAALS = 52834.9722 EELEC = -485963.8562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 145946.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318212.0696 EKtot = 78071.6242 EPtot = -396283.6938 BOND = 1433.5203 ANGLE = 3753.1706 DIHED = 5407.9119 1-4 NB = 1768.0836 1-4 EEL = 24355.4603 VDWAALS = 52790.2376 EELEC = -485792.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 145947.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318210.3362 EKtot = 78091.8054 EPtot = -396302.1416 BOND = 1364.9438 ANGLE = 3756.0318 DIHED = 5378.0197 1-4 NB = 1800.8156 1-4 EEL = 24368.8299 VDWAALS = 52404.8808 EELEC = -485375.6632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 145948.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318211.0767 EKtot = 78300.5062 EPtot = -396511.5829 BOND = 1465.9552 ANGLE = 3698.0267 DIHED = 5362.1498 1-4 NB = 1790.8555 1-4 EEL = 24339.5636 VDWAALS = 52054.7438 EELEC = -485222.8775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 145949.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318209.4433 EKtot = 77885.4107 EPtot = -396094.8540 BOND = 1397.6746 ANGLE = 3765.1921 DIHED = 5411.3134 1-4 NB = 1771.5302 1-4 EEL = 24370.5546 VDWAALS = 52436.3692 EELEC = -485247.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 145950.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318211.5173 EKtot = 78193.6400 EPtot = -396405.1573 BOND = 1399.4828 ANGLE = 3678.8595 DIHED = 5404.5258 1-4 NB = 1789.1535 1-4 EEL = 24395.2942 VDWAALS = 52327.4118 EELEC = -485399.8849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 145951.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318209.8547 EKtot = 78036.2433 EPtot = -396246.0981 BOND = 1396.4192 ANGLE = 3773.4383 DIHED = 5377.9037 1-4 NB = 1787.9930 1-4 EEL = 24328.2819 VDWAALS = 52338.1400 EELEC = -485248.2743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 145952.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318212.4524 EKtot = 78314.7730 EPtot = -396527.2254 BOND = 1415.3711 ANGLE = 3687.8271 DIHED = 5429.4289 1-4 NB = 1749.7258 1-4 EEL = 24375.5022 VDWAALS = 52331.1857 EELEC = -485516.2661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 145953.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318210.5284 EKtot = 77908.7260 EPtot = -396119.2543 BOND = 1379.3542 ANGLE = 3720.7463 DIHED = 5345.7527 1-4 NB = 1766.3302 1-4 EEL = 24399.5397 VDWAALS = 51746.4797 EELEC = -484477.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 145954.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318210.8287 EKtot = 78159.7991 EPtot = -396370.6278 BOND = 1371.7971 ANGLE = 3647.1152 DIHED = 5389.1014 1-4 NB = 1808.7806 1-4 EEL = 24346.8957 VDWAALS = 52650.2606 EELEC = -485584.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8888E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 145955.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318210.7228 EKtot = 77820.5359 EPtot = -396031.2587 BOND = 1375.9933 ANGLE = 3701.3501 DIHED = 5367.2681 1-4 NB = 1790.7069 1-4 EEL = 24400.2004 VDWAALS = 52609.9677 EELEC = -485276.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 145956.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318210.4113 EKtot = 78056.8368 EPtot = -396267.2481 BOND = 1353.3564 ANGLE = 3773.2300 DIHED = 5386.4725 1-4 NB = 1758.5519 1-4 EEL = 24396.4586 VDWAALS = 52410.8790 EELEC = -485346.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 145957.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318209.9072 EKtot = 78172.2646 EPtot = -396382.1718 BOND = 1383.0425 ANGLE = 3731.3444 DIHED = 5353.1834 1-4 NB = 1772.1824 1-4 EEL = 24399.3087 VDWAALS = 52473.5405 EELEC = -485494.7739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 145958.000 TEMP(K) = 299.05 PRESS = 0.0 Etot = -318208.7412 EKtot = 77452.2663 EPtot = -395661.0074 BOND = 1359.5919 ANGLE = 3748.4868 DIHED = 5370.2289 1-4 NB = 1780.6933 1-4 EEL = 24328.5527 VDWAALS = 52531.7546 EELEC = -484780.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 145959.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318211.6746 EKtot = 77934.1612 EPtot = -396145.8358 BOND = 1435.5092 ANGLE = 3722.2553 DIHED = 5367.6957 1-4 NB = 1783.2735 1-4 EEL = 24324.0135 VDWAALS = 52728.2152 EELEC = -485506.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 145960.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318211.0842 EKtot = 78130.0890 EPtot = -396341.1733 BOND = 1409.3201 ANGLE = 3746.1658 DIHED = 5427.4218 1-4 NB = 1768.4867 1-4 EEL = 24366.3465 VDWAALS = 52058.2657 EELEC = -485117.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 145961.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318213.0359 EKtot = 78162.0773 EPtot = -396375.1133 BOND = 1399.4847 ANGLE = 3739.5621 DIHED = 5383.7167 1-4 NB = 1798.1107 1-4 EEL = 24346.7525 VDWAALS = 52187.1018 EELEC = -485229.8418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 145962.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318209.7313 EKtot = 78164.7540 EPtot = -396374.4854 BOND = 1390.6749 ANGLE = 3752.7569 DIHED = 5363.1527 1-4 NB = 1775.4114 1-4 EEL = 24403.1415 VDWAALS = 52778.7427 EELEC = -485838.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9447E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 145963.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318211.0354 EKtot = 78275.6583 EPtot = -396486.6937 BOND = 1406.6929 ANGLE = 3667.6914 DIHED = 5413.9937 1-4 NB = 1752.7189 1-4 EEL = 24351.5012 VDWAALS = 52349.3523 EELEC = -485428.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 145964.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318211.3296 EKtot = 78413.6850 EPtot = -396625.0145 BOND = 1394.5378 ANGLE = 3663.8768 DIHED = 5388.9960 1-4 NB = 1791.4253 1-4 EEL = 24421.4374 VDWAALS = 52475.0396 EELEC = -485760.3275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 145965.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318210.5660 EKtot = 78168.0929 EPtot = -396378.6588 BOND = 1404.0461 ANGLE = 3637.9290 DIHED = 5412.8648 1-4 NB = 1791.9966 1-4 EEL = 24385.1643 VDWAALS = 52327.0453 EELEC = -485337.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 145966.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318210.6261 EKtot = 78311.6304 EPtot = -396522.2565 BOND = 1418.9729 ANGLE = 3804.4107 DIHED = 5400.1500 1-4 NB = 1743.3996 1-4 EEL = 24292.7218 VDWAALS = 52342.0172 EELEC = -485523.9286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 145967.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318210.2877 EKtot = 77759.7126 EPtot = -395970.0003 BOND = 1418.6315 ANGLE = 3665.7865 DIHED = 5395.5664 1-4 NB = 1760.7829 1-4 EEL = 24321.1746 VDWAALS = 52559.3854 EELEC = -485091.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 145968.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318211.7486 EKtot = 78195.0123 EPtot = -396406.7608 BOND = 1420.9864 ANGLE = 3662.6865 DIHED = 5410.9888 1-4 NB = 1789.5896 1-4 EEL = 24447.4202 VDWAALS = 52505.5999 EELEC = -485644.0323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 145969.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318210.0555 EKtot = 77692.2955 EPtot = -395902.3510 BOND = 1449.9075 ANGLE = 3671.7656 DIHED = 5364.2614 1-4 NB = 1790.8812 1-4 EEL = 24423.2005 VDWAALS = 52387.8871 EELEC = -484990.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 145970.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318211.5099 EKtot = 78226.6688 EPtot = -396438.1787 BOND = 1399.2177 ANGLE = 3727.9687 DIHED = 5399.0479 1-4 NB = 1763.5538 1-4 EEL = 24363.8239 VDWAALS = 52781.7333 EELEC = -485873.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 145971.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318210.5631 EKtot = 78028.8720 EPtot = -396239.4350 BOND = 1382.6220 ANGLE = 3746.8788 DIHED = 5358.5651 1-4 NB = 1782.9578 1-4 EEL = 24350.6984 VDWAALS = 52740.2365 EELEC = -485601.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 145972.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -318209.9185 EKtot = 77705.6580 EPtot = -395915.5764 BOND = 1360.2651 ANGLE = 3667.9813 DIHED = 5389.3927 1-4 NB = 1808.3307 1-4 EEL = 24346.0258 VDWAALS = 52506.9935 EELEC = -484994.5656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 145973.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318211.3841 EKtot = 77997.5720 EPtot = -396208.9561 BOND = 1376.1249 ANGLE = 3682.8008 DIHED = 5403.7664 1-4 NB = 1806.2341 1-4 EEL = 24351.6466 VDWAALS = 52298.5438 EELEC = -485128.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 145974.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318211.3677 EKtot = 77928.3446 EPtot = -396139.7122 BOND = 1372.0391 ANGLE = 3602.2656 DIHED = 5361.8660 1-4 NB = 1834.1433 1-4 EEL = 24438.6300 VDWAALS = 51948.9721 EELEC = -484697.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 145975.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318209.0970 EKtot = 78281.8840 EPtot = -396490.9809 BOND = 1410.9724 ANGLE = 3705.6215 DIHED = 5399.4939 1-4 NB = 1778.3391 1-4 EEL = 24373.1779 VDWAALS = 52258.5260 EELEC = -485417.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 145976.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318210.0167 EKtot = 77864.8545 EPtot = -396074.8713 BOND = 1369.7576 ANGLE = 3743.8362 DIHED = 5405.2207 1-4 NB = 1785.6217 1-4 EEL = 24373.7170 VDWAALS = 52042.2793 EELEC = -484795.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 145977.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318210.5674 EKtot = 78185.5620 EPtot = -396396.1294 BOND = 1375.1811 ANGLE = 3745.3613 DIHED = 5362.4305 1-4 NB = 1786.3609 1-4 EEL = 24310.1043 VDWAALS = 52236.3468 EELEC = -485211.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 145978.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318208.9175 EKtot = 78049.0778 EPtot = -396257.9952 BOND = 1374.9008 ANGLE = 3768.4173 DIHED = 5376.5230 1-4 NB = 1768.1601 1-4 EEL = 24342.9052 VDWAALS = 52206.6664 EELEC = -485095.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 145979.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318209.9277 EKtot = 78189.6523 EPtot = -396399.5800 BOND = 1390.0706 ANGLE = 3745.0493 DIHED = 5378.3338 1-4 NB = 1770.5476 1-4 EEL = 24375.1984 VDWAALS = 52922.2969 EELEC = -485981.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 145980.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318211.0355 EKtot = 77870.4161 EPtot = -396081.4515 BOND = 1408.3151 ANGLE = 3709.5150 DIHED = 5390.9726 1-4 NB = 1780.7773 1-4 EEL = 24322.8724 VDWAALS = 52544.4587 EELEC = -485238.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 145981.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318209.3617 EKtot = 78084.0984 EPtot = -396293.4601 BOND = 1364.7433 ANGLE = 3754.3781 DIHED = 5377.5661 1-4 NB = 1796.4416 1-4 EEL = 24401.9818 VDWAALS = 52467.4854 EELEC = -485456.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 145982.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318210.1631 EKtot = 77981.2190 EPtot = -396191.3821 BOND = 1385.3356 ANGLE = 3762.2303 DIHED = 5387.1175 1-4 NB = 1782.8850 1-4 EEL = 24387.2165 VDWAALS = 52139.3310 EELEC = -485035.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 145983.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318211.8436 EKtot = 78234.3523 EPtot = -396446.1958 BOND = 1424.4263 ANGLE = 3700.3877 DIHED = 5355.6547 1-4 NB = 1783.6135 1-4 EEL = 24379.0325 VDWAALS = 52667.5771 EELEC = -485756.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 145984.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318213.7925 EKtot = 78179.7796 EPtot = -396393.5721 BOND = 1330.8510 ANGLE = 3694.4209 DIHED = 5391.7330 1-4 NB = 1800.0907 1-4 EEL = 24455.7501 VDWAALS = 52285.7656 EELEC = -485352.1835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 145985.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318211.4607 EKtot = 77944.5685 EPtot = -396156.0292 BOND = 1411.8483 ANGLE = 3760.7747 DIHED = 5373.5405 1-4 NB = 1749.5314 1-4 EEL = 24319.8694 VDWAALS = 52641.0294 EELEC = -485412.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 145986.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318211.2731 EKtot = 78052.0951 EPtot = -396263.3682 BOND = 1371.6134 ANGLE = 3670.8785 DIHED = 5392.8698 1-4 NB = 1796.6457 1-4 EEL = 24392.0519 VDWAALS = 52205.2300 EELEC = -485092.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 145987.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318210.0292 EKtot = 77703.8065 EPtot = -395913.8356 BOND = 1403.9498 ANGLE = 3805.4444 DIHED = 5366.3656 1-4 NB = 1786.2147 1-4 EEL = 24333.7228 VDWAALS = 52411.5547 EELEC = -485021.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 145988.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318210.5726 EKtot = 78318.8897 EPtot = -396529.4623 BOND = 1415.2922 ANGLE = 3733.5340 DIHED = 5422.0284 1-4 NB = 1779.2348 1-4 EEL = 24372.9525 VDWAALS = 52959.4158 EELEC = -486211.9201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 145989.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318210.6354 EKtot = 77672.8325 EPtot = -395883.4680 BOND = 1387.6598 ANGLE = 3786.5119 DIHED = 5387.7078 1-4 NB = 1764.3422 1-4 EEL = 24357.7841 VDWAALS = 51810.6401 EELEC = -484378.1140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 145990.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318211.3515 EKtot = 77932.1261 EPtot = -396143.4776 BOND = 1414.2105 ANGLE = 3668.8066 DIHED = 5379.5211 1-4 NB = 1767.7847 1-4 EEL = 24275.4995 VDWAALS = 52410.6657 EELEC = -485059.9657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 145991.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318210.5882 EKtot = 77934.8023 EPtot = -396145.3905 BOND = 1393.7130 ANGLE = 3723.9762 DIHED = 5368.5557 1-4 NB = 1779.5979 1-4 EEL = 24383.7210 VDWAALS = 52480.8376 EELEC = -485275.7919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 145992.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318211.1316 EKtot = 78157.6014 EPtot = -396368.7330 BOND = 1324.0438 ANGLE = 3767.4987 DIHED = 5371.5728 1-4 NB = 1799.6648 1-4 EEL = 24391.2859 VDWAALS = 52401.1856 EELEC = -485423.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 145993.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318209.5066 EKtot = 78136.1465 EPtot = -396345.6531 BOND = 1413.3616 ANGLE = 3667.8568 DIHED = 5358.8697 1-4 NB = 1809.3648 1-4 EEL = 24374.9640 VDWAALS = 52553.4743 EELEC = -485523.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 145994.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318209.8579 EKtot = 78082.5116 EPtot = -396292.3695 BOND = 1348.0221 ANGLE = 3657.8103 DIHED = 5370.8604 1-4 NB = 1795.2812 1-4 EEL = 24419.9190 VDWAALS = 52000.5478 EELEC = -484884.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 145995.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318209.5854 EKtot = 78124.3412 EPtot = -396333.9266 BOND = 1343.2060 ANGLE = 3755.6680 DIHED = 5353.7733 1-4 NB = 1771.5311 1-4 EEL = 24375.0788 VDWAALS = 52593.9167 EELEC = -485527.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 145996.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318210.3353 EKtot = 78031.1987 EPtot = -396241.5340 BOND = 1338.7567 ANGLE = 3771.6985 DIHED = 5410.7597 1-4 NB = 1794.0896 1-4 EEL = 24498.5884 VDWAALS = 52554.7734 EELEC = -485610.2003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 145997.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318210.7390 EKtot = 78032.1134 EPtot = -396242.8525 BOND = 1398.1647 ANGLE = 3674.9809 DIHED = 5406.8519 1-4 NB = 1795.9283 1-4 EEL = 24456.3929 VDWAALS = 52817.3249 EELEC = -485792.4962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 145998.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318208.5672 EKtot = 77922.6310 EPtot = -396131.1982 BOND = 1435.8132 ANGLE = 3775.5396 DIHED = 5442.4958 1-4 NB = 1786.0424 1-4 EEL = 24384.9612 VDWAALS = 53048.4517 EELEC = -486004.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 145999.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318211.1429 EKtot = 78224.8740 EPtot = -396436.0169 BOND = 1400.1725 ANGLE = 3721.3215 DIHED = 5399.3710 1-4 NB = 1775.2109 1-4 EEL = 24319.1468 VDWAALS = 52460.1531 EELEC = -485511.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 146000.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318209.1798 EKtot = 77997.9338 EPtot = -396207.1135 BOND = 1421.6510 ANGLE = 3702.2058 DIHED = 5316.0671 1-4 NB = 1761.2043 1-4 EEL = 24427.9410 VDWAALS = 52024.9967 EELEC = -484861.1794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 146001.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318210.4604 EKtot = 78397.7137 EPtot = -396608.1742 BOND = 1405.0695 ANGLE = 3703.0233 DIHED = 5378.5425 1-4 NB = 1807.4387 1-4 EEL = 24358.7976 VDWAALS = 51978.1167 EELEC = -485239.1625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 146002.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -318211.6470 EKtot = 78611.6478 EPtot = -396823.2948 BOND = 1390.3919 ANGLE = 3737.6708 DIHED = 5393.6266 1-4 NB = 1782.4326 1-4 EEL = 24356.8149 VDWAALS = 52708.1317 EELEC = -486192.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 146003.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318211.2940 EKtot = 77976.5439 EPtot = -396187.8379 BOND = 1384.3919 ANGLE = 3701.4907 DIHED = 5379.7209 1-4 NB = 1788.4368 1-4 EEL = 24395.3792 VDWAALS = 52333.5024 EELEC = -485170.7598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 146004.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318210.7611 EKtot = 78080.1272 EPtot = -396290.8883 BOND = 1358.9558 ANGLE = 3761.8646 DIHED = 5358.5138 1-4 NB = 1782.2647 1-4 EEL = 24442.4362 VDWAALS = 52367.4894 EELEC = -485362.4129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 146005.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318209.8558 EKtot = 77891.3494 EPtot = -396101.2052 BOND = 1392.4872 ANGLE = 3671.8641 DIHED = 5406.5966 1-4 NB = 1767.8002 1-4 EEL = 24447.2749 VDWAALS = 52693.6913 EELEC = -485480.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 146006.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318207.7305 EKtot = 77779.1549 EPtot = -395986.8854 BOND = 1373.8835 ANGLE = 3762.1660 DIHED = 5368.4856 1-4 NB = 1799.6840 1-4 EEL = 24460.3769 VDWAALS = 52152.8715 EELEC = -484904.3528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 146007.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318208.3387 EKtot = 78055.4540 EPtot = -396263.7927 BOND = 1442.1984 ANGLE = 3669.6899 DIHED = 5377.3172 1-4 NB = 1786.2379 1-4 EEL = 24370.0568 VDWAALS = 52795.2799 EELEC = -485704.5726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 146008.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318208.2111 EKtot = 77921.7593 EPtot = -396129.9703 BOND = 1422.3336 ANGLE = 3762.3594 DIHED = 5370.9415 1-4 NB = 1772.2886 1-4 EEL = 24356.9165 VDWAALS = 52139.0866 EELEC = -484953.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 146009.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318209.1881 EKtot = 78054.2544 EPtot = -396263.4425 BOND = 1366.3006 ANGLE = 3665.2435 DIHED = 5410.0975 1-4 NB = 1783.1979 1-4 EEL = 24428.2892 VDWAALS = 52646.4972 EELEC = -485563.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 146010.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318210.0449 EKtot = 78013.0376 EPtot = -396223.0825 BOND = 1376.2816 ANGLE = 3737.5241 DIHED = 5376.4345 1-4 NB = 1762.9617 1-4 EEL = 24380.3422 VDWAALS = 52676.3475 EELEC = -485532.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 146011.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318210.5031 EKtot = 78112.9462 EPtot = -396323.4493 BOND = 1390.6149 ANGLE = 3674.7832 DIHED = 5402.4248 1-4 NB = 1779.1149 1-4 EEL = 24347.8144 VDWAALS = 52226.3720 EELEC = -485144.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 146012.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318209.6139 EKtot = 78328.9780 EPtot = -396538.5919 BOND = 1445.7719 ANGLE = 3691.0442 DIHED = 5393.6315 1-4 NB = 1761.4138 1-4 EEL = 24382.3779 VDWAALS = 52487.1146 EELEC = -485699.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 146013.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318207.7552 EKtot = 78053.4422 EPtot = -396261.1974 BOND = 1358.5028 ANGLE = 3703.7353 DIHED = 5407.5667 1-4 NB = 1835.2590 1-4 EEL = 24410.1161 VDWAALS = 52335.4584 EELEC = -485311.8357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 146014.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318210.8491 EKtot = 78217.5763 EPtot = -396428.4253 BOND = 1386.7188 ANGLE = 3671.6135 DIHED = 5394.2428 1-4 NB = 1786.0245 1-4 EEL = 24373.2479 VDWAALS = 52187.5085 EELEC = -485227.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 146015.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318210.7339 EKtot = 78023.0287 EPtot = -396233.7626 BOND = 1390.1550 ANGLE = 3797.9437 DIHED = 5451.4920 1-4 NB = 1785.0365 1-4 EEL = 24329.0894 VDWAALS = 52647.2690 EELEC = -485634.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 146016.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318210.2792 EKtot = 77930.0304 EPtot = -396140.3096 BOND = 1444.7505 ANGLE = 3766.0193 DIHED = 5384.6406 1-4 NB = 1776.4157 1-4 EEL = 24479.1909 VDWAALS = 52904.6028 EELEC = -485895.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 146017.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318209.8521 EKtot = 78279.8435 EPtot = -396489.6956 BOND = 1395.9226 ANGLE = 3788.1766 DIHED = 5412.0194 1-4 NB = 1792.8571 1-4 EEL = 24463.3157 VDWAALS = 52757.9443 EELEC = -486099.9313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 146018.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318209.7709 EKtot = 78110.2950 EPtot = -396320.0659 BOND = 1373.3479 ANGLE = 3731.4117 DIHED = 5393.3886 1-4 NB = 1787.6286 1-4 EEL = 24403.1246 VDWAALS = 52527.3984 EELEC = -485536.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 146019.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318211.3551 EKtot = 78302.9047 EPtot = -396514.2598 BOND = 1411.4840 ANGLE = 3702.7886 DIHED = 5386.6572 1-4 NB = 1774.3263 1-4 EEL = 24378.0891 VDWAALS = 52722.0926 EELEC = -485889.6975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 146020.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318210.5099 EKtot = 78259.6938 EPtot = -396470.2037 BOND = 1391.2535 ANGLE = 3636.9329 DIHED = 5340.7291 1-4 NB = 1775.8902 1-4 EEL = 24362.9905 VDWAALS = 52631.4894 EELEC = -485609.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 146021.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318211.3243 EKtot = 78262.9758 EPtot = -396474.3002 BOND = 1390.6738 ANGLE = 3664.6986 DIHED = 5399.9396 1-4 NB = 1803.7479 1-4 EEL = 24405.6066 VDWAALS = 52669.7382 EELEC = -485808.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 146022.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318209.6315 EKtot = 78210.6394 EPtot = -396420.2709 BOND = 1345.1886 ANGLE = 3742.9142 DIHED = 5379.1202 1-4 NB = 1768.6782 1-4 EEL = 24328.6563 VDWAALS = 52151.2622 EELEC = -485136.0907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 146023.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318209.7883 EKtot = 78114.8475 EPtot = -396324.6358 BOND = 1410.5136 ANGLE = 3689.6622 DIHED = 5370.6974 1-4 NB = 1780.0848 1-4 EEL = 24405.5658 VDWAALS = 52516.2220 EELEC = -485497.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 146024.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318209.1909 EKtot = 78025.7455 EPtot = -396234.9364 BOND = 1399.6546 ANGLE = 3657.9164 DIHED = 5369.9005 1-4 NB = 1769.7137 1-4 EEL = 24408.1767 VDWAALS = 52753.1291 EELEC = -485593.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 146025.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318208.1877 EKtot = 77854.5453 EPtot = -396062.7330 BOND = 1373.0715 ANGLE = 3754.5656 DIHED = 5396.0438 1-4 NB = 1780.0336 1-4 EEL = 24348.6972 VDWAALS = 52009.2428 EELEC = -484724.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 146026.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318209.5554 EKtot = 77672.3859 EPtot = -395881.9413 BOND = 1411.9435 ANGLE = 3741.5783 DIHED = 5374.9302 1-4 NB = 1771.4702 1-4 EEL = 24412.9164 VDWAALS = 52651.6004 EELEC = -485246.3803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 146027.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318208.8029 EKtot = 78173.0837 EPtot = -396381.8866 BOND = 1378.1597 ANGLE = 3678.0743 DIHED = 5383.2166 1-4 NB = 1800.0767 1-4 EEL = 24432.9029 VDWAALS = 52441.7587 EELEC = -485496.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 146028.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318210.4868 EKtot = 78170.5908 EPtot = -396381.0776 BOND = 1404.6287 ANGLE = 3693.6720 DIHED = 5422.7182 1-4 NB = 1780.1892 1-4 EEL = 24406.4388 VDWAALS = 52191.5067 EELEC = -485280.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 146029.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318208.9769 EKtot = 78177.4844 EPtot = -396386.4613 BOND = 1419.6167 ANGLE = 3662.6684 DIHED = 5401.2566 1-4 NB = 1810.1421 1-4 EEL = 24339.8522 VDWAALS = 52336.7407 EELEC = -485356.7380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 146030.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318210.0976 EKtot = 78322.0292 EPtot = -396532.1268 BOND = 1424.0941 ANGLE = 3720.3265 DIHED = 5401.3415 1-4 NB = 1776.5412 1-4 EEL = 24343.8549 VDWAALS = 52950.8170 EELEC = -486149.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 146031.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318209.3790 EKtot = 77834.0055 EPtot = -396043.3845 BOND = 1391.3095 ANGLE = 3678.3216 DIHED = 5394.9078 1-4 NB = 1792.7201 1-4 EEL = 24403.2387 VDWAALS = 52495.8829 EELEC = -485199.7651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 146032.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318210.0852 EKtot = 77899.3415 EPtot = -396109.4267 BOND = 1361.9483 ANGLE = 3719.9797 DIHED = 5419.8635 1-4 NB = 1778.1743 1-4 EEL = 24424.6766 VDWAALS = 52427.5309 EELEC = -485241.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 146033.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318208.7170 EKtot = 78123.2527 EPtot = -396331.9697 BOND = 1461.9543 ANGLE = 3787.4169 DIHED = 5422.1623 1-4 NB = 1759.7296 1-4 EEL = 24344.8883 VDWAALS = 52428.3942 EELEC = -485536.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 146034.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318209.9569 EKtot = 78128.8175 EPtot = -396338.7744 BOND = 1357.5437 ANGLE = 3707.9033 DIHED = 5359.7088 1-4 NB = 1780.0474 1-4 EEL = 24416.8483 VDWAALS = 52599.4488 EELEC = -485560.2746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 146035.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318209.0780 EKtot = 77992.8399 EPtot = -396201.9179 BOND = 1427.1707 ANGLE = 3670.6238 DIHED = 5355.2143 1-4 NB = 1804.0904 1-4 EEL = 24399.7965 VDWAALS = 52713.8649 EELEC = -485572.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 146036.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318209.8315 EKtot = 78032.1631 EPtot = -396241.9946 BOND = 1348.5927 ANGLE = 3702.2798 DIHED = 5381.6993 1-4 NB = 1764.6366 1-4 EEL = 24399.5990 VDWAALS = 52657.7702 EELEC = -485496.5722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 146037.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318210.0603 EKtot = 78457.4927 EPtot = -396667.5530 BOND = 1383.4584 ANGLE = 3738.0514 DIHED = 5357.6182 1-4 NB = 1789.2569 1-4 EEL = 24350.4360 VDWAALS = 52423.8622 EELEC = -485710.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 146038.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318210.4500 EKtot = 78163.9624 EPtot = -396374.4124 BOND = 1397.1829 ANGLE = 3650.2674 DIHED = 5387.7951 1-4 NB = 1798.6185 1-4 EEL = 24389.8426 VDWAALS = 52762.5591 EELEC = -485760.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 146039.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318209.2984 EKtot = 78205.8690 EPtot = -396415.1674 BOND = 1386.8755 ANGLE = 3763.0206 DIHED = 5395.5933 1-4 NB = 1758.3742 1-4 EEL = 24311.6189 VDWAALS = 52276.8494 EELEC = -485307.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 146040.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318209.4392 EKtot = 78101.9963 EPtot = -396311.4356 BOND = 1397.9900 ANGLE = 3763.7028 DIHED = 5377.3025 1-4 NB = 1771.1469 1-4 EEL = 24376.4427 VDWAALS = 52607.7247 EELEC = -485605.7451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8910E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 146041.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318210.7171 EKtot = 78155.5105 EPtot = -396366.2275 BOND = 1400.0552 ANGLE = 3706.2912 DIHED = 5376.7833 1-4 NB = 1760.0209 1-4 EEL = 24295.1740 VDWAALS = 53174.0458 EELEC = -486078.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 146042.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -318208.2616 EKtot = 77666.4144 EPtot = -395874.6760 BOND = 1408.1580 ANGLE = 3749.5410 DIHED = 5375.7176 1-4 NB = 1764.9022 1-4 EEL = 24334.1193 VDWAALS = 52333.8848 EELEC = -484840.9988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 146043.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318209.1486 EKtot = 78315.6561 EPtot = -396524.8048 BOND = 1354.1470 ANGLE = 3754.0037 DIHED = 5373.3933 1-4 NB = 1819.4509 1-4 EEL = 24394.5588 VDWAALS = 52444.8800 EELEC = -485665.2385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 146044.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318208.8314 EKtot = 78151.5973 EPtot = -396360.4287 BOND = 1366.3467 ANGLE = 3729.7685 DIHED = 5394.1464 1-4 NB = 1786.1498 1-4 EEL = 24424.7096 VDWAALS = 52551.9433 EELEC = -485613.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 146045.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318210.3089 EKtot = 78323.8728 EPtot = -396534.1817 BOND = 1398.8849 ANGLE = 3646.9167 DIHED = 5378.6703 1-4 NB = 1791.0030 1-4 EEL = 24358.2730 VDWAALS = 52664.9832 EELEC = -485772.9127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 146046.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318210.1168 EKtot = 78030.5176 EPtot = -396240.6344 BOND = 1366.8943 ANGLE = 3730.5007 DIHED = 5406.7023 1-4 NB = 1804.3758 1-4 EEL = 24382.4994 VDWAALS = 52840.4980 EELEC = -485772.1048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 146047.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318208.7552 EKtot = 78233.8320 EPtot = -396442.5872 BOND = 1351.9583 ANGLE = 3686.9715 DIHED = 5361.5173 1-4 NB = 1792.0042 1-4 EEL = 24307.4550 VDWAALS = 52712.1472 EELEC = -485654.6407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 146048.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318210.0910 EKtot = 78078.8292 EPtot = -396288.9202 BOND = 1374.4514 ANGLE = 3764.5458 DIHED = 5382.4585 1-4 NB = 1812.8206 1-4 EEL = 24414.4706 VDWAALS = 52493.3978 EELEC = -485531.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 146049.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318208.9262 EKtot = 78022.4685 EPtot = -396231.3946 BOND = 1405.9165 ANGLE = 3747.4790 DIHED = 5376.2688 1-4 NB = 1790.1440 1-4 EEL = 24331.4314 VDWAALS = 52552.1370 EELEC = -485434.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7828E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 146050.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318208.9017 EKtot = 77694.0115 EPtot = -395902.9132 BOND = 1392.1266 ANGLE = 3668.0459 DIHED = 5400.5041 1-4 NB = 1809.1094 1-4 EEL = 24385.7977 VDWAALS = 52629.6317 EELEC = -485188.1285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 146051.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318209.7402 EKtot = 77863.0223 EPtot = -396072.7625 BOND = 1379.1673 ANGLE = 3734.1372 DIHED = 5396.2219 1-4 NB = 1807.7293 1-4 EEL = 24400.3370 VDWAALS = 52487.7462 EELEC = -485278.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 146052.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318210.4425 EKtot = 77929.9067 EPtot = -396140.3491 BOND = 1403.6633 ANGLE = 3662.3853 DIHED = 5375.0378 1-4 NB = 1783.0972 1-4 EEL = 24364.0508 VDWAALS = 52634.2468 EELEC = -485362.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 146053.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318211.0996 EKtot = 78448.7529 EPtot = -396659.8526 BOND = 1400.0221 ANGLE = 3745.2008 DIHED = 5386.3171 1-4 NB = 1777.5533 1-4 EEL = 24313.3577 VDWAALS = 52790.6490 EELEC = -486072.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 146054.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318210.1382 EKtot = 77980.4010 EPtot = -396190.5392 BOND = 1367.1789 ANGLE = 3743.6965 DIHED = 5370.2797 1-4 NB = 1782.8289 1-4 EEL = 24399.3437 VDWAALS = 52956.4201 EELEC = -485810.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 146055.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318209.4233 EKtot = 77959.2661 EPtot = -396168.6893 BOND = 1371.4541 ANGLE = 3667.2220 DIHED = 5404.4020 1-4 NB = 1763.7529 1-4 EEL = 24351.5211 VDWAALS = 52018.3570 EELEC = -484745.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 146056.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318207.8237 EKtot = 77877.8423 EPtot = -396085.6660 BOND = 1407.6796 ANGLE = 3728.5336 DIHED = 5354.8027 1-4 NB = 1792.0250 1-4 EEL = 24354.2777 VDWAALS = 51650.7021 EELEC = -484373.6867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 146057.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318210.2871 EKtot = 78273.6948 EPtot = -396483.9820 BOND = 1345.0972 ANGLE = 3713.4986 DIHED = 5350.5296 1-4 NB = 1793.4777 1-4 EEL = 24353.5373 VDWAALS = 52659.3693 EELEC = -485699.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 146058.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318208.9662 EKtot = 77892.1669 EPtot = -396101.1332 BOND = 1338.9295 ANGLE = 3707.7687 DIHED = 5345.9770 1-4 NB = 1802.7083 1-4 EEL = 24428.3454 VDWAALS = 52535.3345 EELEC = -485260.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 146059.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318209.6579 EKtot = 77991.9837 EPtot = -396201.6416 BOND = 1402.6462 ANGLE = 3735.7928 DIHED = 5433.8427 1-4 NB = 1793.2830 1-4 EEL = 24397.4602 VDWAALS = 53055.5018 EELEC = -486020.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 146060.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318209.7872 EKtot = 77944.2660 EPtot = -396154.0532 BOND = 1419.9518 ANGLE = 3701.8897 DIHED = 5409.5493 1-4 NB = 1760.8988 1-4 EEL = 24347.7887 VDWAALS = 52696.4653 EELEC = -485490.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 146061.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318208.6230 EKtot = 77881.3952 EPtot = -396090.0182 BOND = 1455.7806 ANGLE = 3713.5965 DIHED = 5411.0537 1-4 NB = 1795.9185 1-4 EEL = 24289.8261 VDWAALS = 52932.7748 EELEC = -485688.9684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 146062.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318210.1073 EKtot = 78077.8412 EPtot = -396287.9484 BOND = 1381.2297 ANGLE = 3753.0692 DIHED = 5389.0045 1-4 NB = 1807.2740 1-4 EEL = 24399.3545 VDWAALS = 52719.8792 EELEC = -485737.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 146063.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318210.6802 EKtot = 78341.5591 EPtot = -396552.2393 BOND = 1407.2591 ANGLE = 3700.5380 DIHED = 5374.0475 1-4 NB = 1763.2220 1-4 EEL = 24419.6982 VDWAALS = 52538.6676 EELEC = -485755.6716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 146064.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318209.0107 EKtot = 78009.6106 EPtot = -396218.6213 BOND = 1409.5867 ANGLE = 3677.1187 DIHED = 5374.6938 1-4 NB = 1791.0237 1-4 EEL = 24381.9186 VDWAALS = 52825.0648 EELEC = -485678.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 146065.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318210.9082 EKtot = 78230.7437 EPtot = -396441.6519 BOND = 1446.5536 ANGLE = 3763.7562 DIHED = 5357.5165 1-4 NB = 1778.1958 1-4 EEL = 24305.7766 VDWAALS = 52353.8269 EELEC = -485447.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 146066.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318209.5942 EKtot = 78183.6659 EPtot = -396393.2601 BOND = 1423.2100 ANGLE = 3745.6405 DIHED = 5416.8842 1-4 NB = 1797.1309 1-4 EEL = 24369.3000 VDWAALS = 52419.2305 EELEC = -485564.6562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 146067.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318210.0267 EKtot = 78114.8670 EPtot = -396324.8937 BOND = 1391.7077 ANGLE = 3776.8864 DIHED = 5394.1313 1-4 NB = 1761.6789 1-4 EEL = 24330.4145 VDWAALS = 52332.7523 EELEC = -485312.4647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 146068.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318210.2864 EKtot = 78285.6833 EPtot = -396495.9696 BOND = 1410.3223 ANGLE = 3668.4741 DIHED = 5417.5921 1-4 NB = 1778.0144 1-4 EEL = 24373.3489 VDWAALS = 52739.7992 EELEC = -485883.5207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 146069.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318209.6733 EKtot = 78120.6941 EPtot = -396330.3674 BOND = 1336.4551 ANGLE = 3749.4824 DIHED = 5404.5444 1-4 NB = 1771.6204 1-4 EEL = 24360.9213 VDWAALS = 52219.8353 EELEC = -485173.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 146070.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318211.2326 EKtot = 78487.5402 EPtot = -396698.7728 BOND = 1386.5594 ANGLE = 3760.3509 DIHED = 5362.8519 1-4 NB = 1794.5047 1-4 EEL = 24358.7996 VDWAALS = 52815.9459 EELEC = -486177.7852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 146071.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318211.5950 EKtot = 78157.4344 EPtot = -396369.0295 BOND = 1375.9332 ANGLE = 3694.8811 DIHED = 5365.2607 1-4 NB = 1811.3105 1-4 EEL = 24418.0366 VDWAALS = 52224.5097 EELEC = -485258.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 146072.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318210.2859 EKtot = 78271.6877 EPtot = -396481.9736 BOND = 1424.2796 ANGLE = 3741.5670 DIHED = 5405.8698 1-4 NB = 1762.9495 1-4 EEL = 24343.4641 VDWAALS = 52993.8007 EELEC = -486153.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 146073.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318208.4586 EKtot = 77989.1143 EPtot = -396197.5729 BOND = 1355.2988 ANGLE = 3713.1253 DIHED = 5406.7074 1-4 NB = 1781.5222 1-4 EEL = 24386.4558 VDWAALS = 52656.4428 EELEC = -485497.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 146074.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318211.2402 EKtot = 78390.4164 EPtot = -396601.6566 BOND = 1431.3174 ANGLE = 3724.2772 DIHED = 5413.2772 1-4 NB = 1752.8200 1-4 EEL = 24305.4341 VDWAALS = 52679.9208 EELEC = -485908.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 146075.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318210.4768 EKtot = 77964.8393 EPtot = -396175.3160 BOND = 1399.7517 ANGLE = 3685.6184 DIHED = 5383.3985 1-4 NB = 1755.4206 1-4 EEL = 24363.5971 VDWAALS = 52461.8703 EELEC = -485224.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 146076.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318209.2204 EKtot = 78093.1516 EPtot = -396302.3720 BOND = 1425.1424 ANGLE = 3696.4082 DIHED = 5397.4768 1-4 NB = 1776.0106 1-4 EEL = 24352.0573 VDWAALS = 52197.1386 EELEC = -485146.6058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2038E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 146077.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318208.3444 EKtot = 77938.1357 EPtot = -396146.4801 BOND = 1358.5747 ANGLE = 3763.8394 DIHED = 5366.8165 1-4 NB = 1775.7393 1-4 EEL = 24403.4132 VDWAALS = 52788.5957 EELEC = -485603.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 146078.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318208.8480 EKtot = 78106.0348 EPtot = -396314.8827 BOND = 1414.2804 ANGLE = 3701.8257 DIHED = 5394.8727 1-4 NB = 1793.6272 1-4 EEL = 24387.0740 VDWAALS = 52327.8252 EELEC = -485334.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 146079.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318208.8061 EKtot = 78370.9282 EPtot = -396579.7343 BOND = 1406.1239 ANGLE = 3638.1267 DIHED = 5396.6167 1-4 NB = 1792.2101 1-4 EEL = 24424.2001 VDWAALS = 53006.7782 EELEC = -486243.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 146080.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318209.8870 EKtot = 77797.8604 EPtot = -396007.7475 BOND = 1350.2586 ANGLE = 3762.2912 DIHED = 5404.5388 1-4 NB = 1783.4850 1-4 EEL = 24352.0455 VDWAALS = 51848.6891 EELEC = -484509.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 146081.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318210.2092 EKtot = 78278.1817 EPtot = -396488.3909 BOND = 1383.0775 ANGLE = 3729.5983 DIHED = 5379.5452 1-4 NB = 1786.7625 1-4 EEL = 24366.0354 VDWAALS = 52972.6625 EELEC = -486106.0722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 146082.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318209.9170 EKtot = 78328.0212 EPtot = -396537.9382 BOND = 1387.8141 ANGLE = 3696.8295 DIHED = 5399.5320 1-4 NB = 1785.4141 1-4 EEL = 24398.9965 VDWAALS = 52843.7554 EELEC = -486050.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 146083.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318208.7914 EKtot = 77888.9776 EPtot = -396097.7690 BOND = 1402.9388 ANGLE = 3728.9738 DIHED = 5369.4933 1-4 NB = 1794.6749 1-4 EEL = 24441.8466 VDWAALS = 52261.0333 EELEC = -485096.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 146084.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318209.2044 EKtot = 78078.8153 EPtot = -396288.0198 BOND = 1421.5722 ANGLE = 3733.4526 DIHED = 5413.7767 1-4 NB = 1753.4565 1-4 EEL = 24339.9941 VDWAALS = 52138.8262 EELEC = -485089.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 146085.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318208.4757 EKtot = 78087.8711 EPtot = -396296.3468 BOND = 1412.7470 ANGLE = 3717.3471 DIHED = 5398.8036 1-4 NB = 1813.9607 1-4 EEL = 24354.5256 VDWAALS = 52316.6870 EELEC = -485310.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 146086.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318209.1576 EKtot = 78075.0781 EPtot = -396284.2357 BOND = 1382.5956 ANGLE = 3693.8853 DIHED = 5376.0228 1-4 NB = 1795.7801 1-4 EEL = 24316.4940 VDWAALS = 52077.3813 EELEC = -484926.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 146087.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318208.7393 EKtot = 78250.0912 EPtot = -396458.8305 BOND = 1370.4844 ANGLE = 3657.5598 DIHED = 5397.4666 1-4 NB = 1789.1841 1-4 EEL = 24407.0555 VDWAALS = 52984.6097 EELEC = -486065.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 146088.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318209.3212 EKtot = 78056.6007 EPtot = -396265.9220 BOND = 1426.6193 ANGLE = 3694.6484 DIHED = 5423.3208 1-4 NB = 1781.8473 1-4 EEL = 24292.6693 VDWAALS = 52264.2497 EELEC = -485149.2767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 146089.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318208.7480 EKtot = 78319.1440 EPtot = -396527.8920 BOND = 1375.7475 ANGLE = 3746.8859 DIHED = 5388.9113 1-4 NB = 1762.3741 1-4 EEL = 24277.6629 VDWAALS = 52151.4914 EELEC = -485230.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 146090.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318208.6958 EKtot = 78107.1328 EPtot = -396315.8286 BOND = 1378.5978 ANGLE = 3681.4610 DIHED = 5370.7819 1-4 NB = 1788.6536 1-4 EEL = 24389.5520 VDWAALS = 52110.3205 EELEC = -485035.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 146091.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318208.5770 EKtot = 78326.9478 EPtot = -396535.5248 BOND = 1405.3366 ANGLE = 3754.6078 DIHED = 5373.3113 1-4 NB = 1781.5253 1-4 EEL = 24342.6353 VDWAALS = 53339.8855 EELEC = -486532.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 146092.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318208.6713 EKtot = 78000.7603 EPtot = -396209.4316 BOND = 1378.3065 ANGLE = 3731.3391 DIHED = 5406.3579 1-4 NB = 1776.2256 1-4 EEL = 24382.6933 VDWAALS = 52206.0769 EELEC = -485090.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 146093.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318209.6275 EKtot = 78088.3502 EPtot = -396297.9777 BOND = 1393.8184 ANGLE = 3717.9539 DIHED = 5397.8744 1-4 NB = 1797.5702 1-4 EEL = 24383.5001 VDWAALS = 52795.3978 EELEC = -485784.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 146094.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318210.2266 EKtot = 78172.5985 EPtot = -396382.8251 BOND = 1468.9853 ANGLE = 3653.8186 DIHED = 5375.8193 1-4 NB = 1755.7139 1-4 EEL = 24350.0228 VDWAALS = 52158.5328 EELEC = -485145.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 146095.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318207.1269 EKtot = 77842.9529 EPtot = -396050.0798 BOND = 1401.8817 ANGLE = 3699.8930 DIHED = 5392.5357 1-4 NB = 1792.4580 1-4 EEL = 24356.1846 VDWAALS = 52647.5213 EELEC = -485340.5541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 146096.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318209.5533 EKtot = 78199.4487 EPtot = -396409.0020 BOND = 1363.4113 ANGLE = 3665.4495 DIHED = 5378.1933 1-4 NB = 1832.2856 1-4 EEL = 24462.7283 VDWAALS = 52065.9701 EELEC = -485177.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 146097.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318208.6849 EKtot = 78159.4602 EPtot = -396368.1451 BOND = 1369.3173 ANGLE = 3685.9868 DIHED = 5381.7452 1-4 NB = 1822.3385 1-4 EEL = 24436.2055 VDWAALS = 52550.9826 EELEC = -485614.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 146098.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318209.6893 EKtot = 78250.2557 EPtot = -396459.9450 BOND = 1371.3784 ANGLE = 3737.4917 DIHED = 5391.8433 1-4 NB = 1790.1142 1-4 EEL = 24363.4681 VDWAALS = 52035.2828 EELEC = -485149.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 146099.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318210.1681 EKtot = 78149.4401 EPtot = -396359.6082 BOND = 1373.3049 ANGLE = 3719.9050 DIHED = 5354.6230 1-4 NB = 1795.7394 1-4 EEL = 24362.1077 VDWAALS = 52277.8834 EELEC = -485243.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 146100.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318209.1409 EKtot = 78018.6248 EPtot = -396227.7657 BOND = 1431.5859 ANGLE = 3693.5030 DIHED = 5368.2352 1-4 NB = 1749.8642 1-4 EEL = 24406.4415 VDWAALS = 51591.0626 EELEC = -484468.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 146101.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318211.2863 EKtot = 78449.2741 EPtot = -396660.5604 BOND = 1382.4280 ANGLE = 3594.9689 DIHED = 5383.7251 1-4 NB = 1814.8744 1-4 EEL = 24391.4073 VDWAALS = 53057.7743 EELEC = -486285.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 146102.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318209.3277 EKtot = 77983.8868 EPtot = -396193.2144 BOND = 1449.9503 ANGLE = 3639.7548 DIHED = 5371.2304 1-4 NB = 1765.9758 1-4 EEL = 24312.0396 VDWAALS = 51806.6816 EELEC = -484538.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 146103.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318209.8139 EKtot = 78064.7318 EPtot = -396274.5457 BOND = 1362.3408 ANGLE = 3696.9673 DIHED = 5401.1556 1-4 NB = 1787.4076 1-4 EEL = 24313.2591 VDWAALS = 52350.6934 EELEC = -485186.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 146104.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318209.8368 EKtot = 78340.5456 EPtot = -396550.3824 BOND = 1377.2468 ANGLE = 3680.3514 DIHED = 5355.7205 1-4 NB = 1793.0783 1-4 EEL = 24360.4758 VDWAALS = 52798.6091 EELEC = -485915.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 146105.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318209.5131 EKtot = 78303.3129 EPtot = -396512.8260 BOND = 1368.8977 ANGLE = 3748.6361 DIHED = 5404.2710 1-4 NB = 1795.6133 1-4 EEL = 24337.9652 VDWAALS = 52328.7601 EELEC = -485496.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 146106.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318210.4492 EKtot = 78054.7234 EPtot = -396265.1727 BOND = 1410.3419 ANGLE = 3720.1506 DIHED = 5404.6246 1-4 NB = 1782.9185 1-4 EEL = 24365.5520 VDWAALS = 52728.4888 EELEC = -485677.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 146107.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318209.1104 EKtot = 78025.7198 EPtot = -396234.8302 BOND = 1422.2128 ANGLE = 3684.7988 DIHED = 5391.8963 1-4 NB = 1785.8185 1-4 EEL = 24358.1901 VDWAALS = 52162.9141 EELEC = -485040.6608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 146108.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318209.6823 EKtot = 78078.9846 EPtot = -396288.6670 BOND = 1339.2827 ANGLE = 3682.6876 DIHED = 5405.7674 1-4 NB = 1775.9776 1-4 EEL = 24309.0373 VDWAALS = 52953.4470 EELEC = -485754.8666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 146109.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318209.2279 EKtot = 77972.3263 EPtot = -396181.5542 BOND = 1350.3170 ANGLE = 3749.6134 DIHED = 5405.4144 1-4 NB = 1793.8994 1-4 EEL = 24382.5456 VDWAALS = 52734.7145 EELEC = -485598.0585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 146110.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318210.1400 EKtot = 78147.3077 EPtot = -396357.4477 BOND = 1393.0852 ANGLE = 3739.1223 DIHED = 5361.5868 1-4 NB = 1777.8505 1-4 EEL = 24310.0127 VDWAALS = 51987.0565 EELEC = -484926.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 146111.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318210.3103 EKtot = 78401.1868 EPtot = -396611.4970 BOND = 1341.9765 ANGLE = 3702.0247 DIHED = 5375.3420 1-4 NB = 1787.4479 1-4 EEL = 24377.9588 VDWAALS = 52715.9950 EELEC = -485912.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 146112.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318210.1522 EKtot = 78017.6575 EPtot = -396227.8097 BOND = 1356.8259 ANGLE = 3695.9118 DIHED = 5373.5024 1-4 NB = 1775.1352 1-4 EEL = 24369.7915 VDWAALS = 52447.3231 EELEC = -485246.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 146113.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318211.4723 EKtot = 78417.9412 EPtot = -396629.4135 BOND = 1382.2538 ANGLE = 3728.7497 DIHED = 5400.9222 1-4 NB = 1765.1731 1-4 EEL = 24321.4412 VDWAALS = 52096.2840 EELEC = -485324.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 146114.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318209.8058 EKtot = 77839.4834 EPtot = -396049.2892 BOND = 1355.5257 ANGLE = 3748.6397 DIHED = 5374.8056 1-4 NB = 1802.7028 1-4 EEL = 24377.4706 VDWAALS = 52029.0607 EELEC = -484737.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 146115.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318209.0571 EKtot = 77767.0467 EPtot = -395976.1038 BOND = 1363.9429 ANGLE = 3763.4981 DIHED = 5367.0979 1-4 NB = 1804.2359 1-4 EEL = 24315.6483 VDWAALS = 52208.1604 EELEC = -484798.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 146116.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318211.3763 EKtot = 78361.6569 EPtot = -396573.0332 BOND = 1356.9162 ANGLE = 3680.9663 DIHED = 5395.2873 1-4 NB = 1775.9009 1-4 EEL = 24310.5350 VDWAALS = 52910.5537 EELEC = -486003.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 146117.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318210.6987 EKtot = 78277.8406 EPtot = -396488.5393 BOND = 1321.6379 ANGLE = 3707.4106 DIHED = 5361.3962 1-4 NB = 1806.5275 1-4 EEL = 24341.4129 VDWAALS = 52854.9999 EELEC = -485881.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 146118.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318208.7279 EKtot = 78049.0502 EPtot = -396257.7781 BOND = 1427.0060 ANGLE = 3681.9623 DIHED = 5381.9834 1-4 NB = 1756.4337 1-4 EEL = 24302.8313 VDWAALS = 52584.2210 EELEC = -485392.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 146119.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318209.9013 EKtot = 78032.9916 EPtot = -396242.8929 BOND = 1374.7857 ANGLE = 3686.2745 DIHED = 5355.1894 1-4 NB = 1783.4626 1-4 EEL = 24396.2904 VDWAALS = 52380.7675 EELEC = -485219.6631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 146120.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -318209.8304 EKtot = 77660.5261 EPtot = -395870.3565 BOND = 1374.3727 ANGLE = 3746.8536 DIHED = 5348.9300 1-4 NB = 1780.8675 1-4 EEL = 24308.7395 VDWAALS = 52251.7533 EELEC = -484681.8731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 146121.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318210.2692 EKtot = 77961.9930 EPtot = -396172.2622 BOND = 1345.9778 ANGLE = 3714.9344 DIHED = 5352.4294 1-4 NB = 1801.0852 1-4 EEL = 24339.2662 VDWAALS = 52319.1988 EELEC = -485045.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 146122.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318210.1171 EKtot = 78338.1026 EPtot = -396548.2197 BOND = 1381.0496 ANGLE = 3693.5822 DIHED = 5355.7219 1-4 NB = 1766.8905 1-4 EEL = 24347.3929 VDWAALS = 53019.2507 EELEC = -486112.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 146123.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318209.8428 EKtot = 78230.6027 EPtot = -396440.4455 BOND = 1392.0628 ANGLE = 3740.4649 DIHED = 5362.6296 1-4 NB = 1770.8750 1-4 EEL = 24323.4247 VDWAALS = 52931.5199 EELEC = -485961.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 146124.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318210.5013 EKtot = 78164.6038 EPtot = -396375.1050 BOND = 1398.1427 ANGLE = 3633.6111 DIHED = 5361.8611 1-4 NB = 1788.7764 1-4 EEL = 24429.4644 VDWAALS = 52659.5359 EELEC = -485646.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 146125.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318210.5617 EKtot = 78424.5015 EPtot = -396635.0633 BOND = 1437.4100 ANGLE = 3692.0898 DIHED = 5370.4958 1-4 NB = 1788.1013 1-4 EEL = 24344.9037 VDWAALS = 51779.1650 EELEC = -485047.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 146126.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318210.8841 EKtot = 77977.9417 EPtot = -396188.8259 BOND = 1353.6743 ANGLE = 3702.7578 DIHED = 5386.5699 1-4 NB = 1763.1041 1-4 EEL = 24310.4711 VDWAALS = 52349.8587 EELEC = -485055.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 146127.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318209.4887 EKtot = 78176.2000 EPtot = -396385.6887 BOND = 1368.0457 ANGLE = 3636.7465 DIHED = 5379.0620 1-4 NB = 1809.8286 1-4 EEL = 24403.0248 VDWAALS = 52648.6993 EELEC = -485631.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 146128.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318209.0289 EKtot = 77853.9814 EPtot = -396063.0103 BOND = 1425.3077 ANGLE = 3738.0627 DIHED = 5389.1588 1-4 NB = 1759.5955 1-4 EEL = 24353.5847 VDWAALS = 52893.4243 EELEC = -485622.1439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 146129.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318210.6666 EKtot = 77997.2008 EPtot = -396207.8674 BOND = 1430.5911 ANGLE = 3591.1092 DIHED = 5369.7147 1-4 NB = 1764.4340 1-4 EEL = 24374.9413 VDWAALS = 52350.4876 EELEC = -485089.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 146130.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318209.5500 EKtot = 78260.3760 EPtot = -396469.9260 BOND = 1381.9396 ANGLE = 3714.3014 DIHED = 5355.6991 1-4 NB = 1778.4119 1-4 EEL = 24385.6079 VDWAALS = 52507.6085 EELEC = -485593.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 146131.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318210.7436 EKtot = 78071.5043 EPtot = -396282.2479 BOND = 1400.7642 ANGLE = 3702.1777 DIHED = 5433.6403 1-4 NB = 1773.1547 1-4 EEL = 24335.4090 VDWAALS = 52231.6827 EELEC = -485159.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 146132.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318210.6582 EKtot = 77779.6711 EPtot = -395990.3293 BOND = 1375.8771 ANGLE = 3601.0651 DIHED = 5350.4563 1-4 NB = 1797.3886 1-4 EEL = 24407.3647 VDWAALS = 52322.2121 EELEC = -484844.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 146133.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318209.5019 EKtot = 77981.9781 EPtot = -396191.4800 BOND = 1413.2044 ANGLE = 3701.5274 DIHED = 5345.8247 1-4 NB = 1772.6177 1-4 EEL = 24335.7893 VDWAALS = 52792.7927 EELEC = -485553.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 146134.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318208.1007 EKtot = 77789.0902 EPtot = -395997.1910 BOND = 1388.6960 ANGLE = 3791.6648 DIHED = 5418.1544 1-4 NB = 1773.7078 1-4 EEL = 24395.6405 VDWAALS = 52003.6450 EELEC = -484768.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 146135.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318211.9207 EKtot = 78104.0031 EPtot = -396315.9239 BOND = 1372.1970 ANGLE = 3679.0880 DIHED = 5385.7424 1-4 NB = 1776.7308 1-4 EEL = 24371.7281 VDWAALS = 52284.5567 EELEC = -485185.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 146136.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318210.8739 EKtot = 78168.9682 EPtot = -396379.8421 BOND = 1427.3832 ANGLE = 3657.6550 DIHED = 5399.6807 1-4 NB = 1781.2794 1-4 EEL = 24375.3484 VDWAALS = 52230.7702 EELEC = -485251.9590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 146137.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318209.9974 EKtot = 78215.8855 EPtot = -396425.8828 BOND = 1369.1017 ANGLE = 3649.3625 DIHED = 5370.4164 1-4 NB = 1778.1144 1-4 EEL = 24406.6826 VDWAALS = 52205.6353 EELEC = -485205.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 146138.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318209.2118 EKtot = 78007.4148 EPtot = -396216.6265 BOND = 1453.6574 ANGLE = 3631.5958 DIHED = 5376.4382 1-4 NB = 1754.1460 1-4 EEL = 24346.7659 VDWAALS = 52233.0613 EELEC = -485012.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 146139.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318211.6198 EKtot = 78203.7198 EPtot = -396415.3397 BOND = 1339.0745 ANGLE = 3728.0625 DIHED = 5318.8919 1-4 NB = 1779.1143 1-4 EEL = 24437.8013 VDWAALS = 52288.9893 EELEC = -485307.2735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7947E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 146140.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318209.0047 EKtot = 78014.7105 EPtot = -396223.7153 BOND = 1418.3877 ANGLE = 3736.2797 DIHED = 5395.9496 1-4 NB = 1785.4425 1-4 EEL = 24374.4213 VDWAALS = 52667.2843 EELEC = -485601.4803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 146141.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318209.4900 EKtot = 78149.6829 EPtot = -396359.1729 BOND = 1364.3444 ANGLE = 3788.3462 DIHED = 5399.9428 1-4 NB = 1769.4855 1-4 EEL = 24376.0199 VDWAALS = 52480.6279 EELEC = -485537.9397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 146142.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318210.2291 EKtot = 78005.3718 EPtot = -396215.6009 BOND = 1386.0724 ANGLE = 3646.4215 DIHED = 5429.2904 1-4 NB = 1794.2680 1-4 EEL = 24357.0111 VDWAALS = 52550.7050 EELEC = -485379.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 146143.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318211.7683 EKtot = 78400.2718 EPtot = -396612.0401 BOND = 1363.8698 ANGLE = 3701.8165 DIHED = 5409.6339 1-4 NB = 1768.4965 1-4 EEL = 24382.2808 VDWAALS = 52477.7889 EELEC = -485715.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 146144.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318211.0071 EKtot = 78075.1741 EPtot = -396286.1812 BOND = 1370.1639 ANGLE = 3698.6270 DIHED = 5381.3650 1-4 NB = 1805.2171 1-4 EEL = 24396.5801 VDWAALS = 51894.8386 EELEC = -484832.9729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 146145.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318210.4007 EKtot = 77921.2485 EPtot = -396131.6492 BOND = 1382.7489 ANGLE = 3696.8740 DIHED = 5448.3507 1-4 NB = 1779.3581 1-4 EEL = 24383.4126 VDWAALS = 52797.5694 EELEC = -485619.9631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 146146.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318209.9442 EKtot = 78123.8901 EPtot = -396333.8342 BOND = 1396.9652 ANGLE = 3661.9191 DIHED = 5381.0567 1-4 NB = 1783.5713 1-4 EEL = 24340.3255 VDWAALS = 52433.3844 EELEC = -485331.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 146147.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318211.7087 EKtot = 78070.9246 EPtot = -396282.6333 BOND = 1344.7023 ANGLE = 3678.4122 DIHED = 5366.2845 1-4 NB = 1797.9324 1-4 EEL = 24402.6735 VDWAALS = 52929.9231 EELEC = -485802.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 146148.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318210.9059 EKtot = 78084.5756 EPtot = -396295.4816 BOND = 1380.8273 ANGLE = 3735.7619 DIHED = 5376.4991 1-4 NB = 1811.7181 1-4 EEL = 24417.3831 VDWAALS = 52731.0769 EELEC = -485748.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 146149.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318208.2002 EKtot = 77744.6788 EPtot = -395952.8790 BOND = 1341.8599 ANGLE = 3721.8185 DIHED = 5395.3559 1-4 NB = 1804.1526 1-4 EEL = 24444.5057 VDWAALS = 52458.8376 EELEC = -485119.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 146150.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318210.2071 EKtot = 78150.1591 EPtot = -396360.3662 BOND = 1359.7598 ANGLE = 3661.6711 DIHED = 5414.5565 1-4 NB = 1778.7088 1-4 EEL = 24397.3845 VDWAALS = 52255.6038 EELEC = -485228.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 146151.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318210.4738 EKtot = 78228.8908 EPtot = -396439.3645 BOND = 1432.2102 ANGLE = 3718.7041 DIHED = 5384.4136 1-4 NB = 1782.6955 1-4 EEL = 24408.2228 VDWAALS = 52736.1192 EELEC = -485901.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 146152.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318210.2534 EKtot = 78291.9249 EPtot = -396502.1782 BOND = 1456.1914 ANGLE = 3694.0289 DIHED = 5374.4946 1-4 NB = 1802.0945 1-4 EEL = 24449.1195 VDWAALS = 52634.1240 EELEC = -485912.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 146153.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318209.2657 EKtot = 78249.1243 EPtot = -396458.3900 BOND = 1417.3373 ANGLE = 3695.7839 DIHED = 5379.8708 1-4 NB = 1778.2955 1-4 EEL = 24373.5192 VDWAALS = 51726.1470 EELEC = -484829.3437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 146154.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318209.6461 EKtot = 78343.9582 EPtot = -396553.6043 BOND = 1383.2353 ANGLE = 3755.9236 DIHED = 5396.6113 1-4 NB = 1764.4949 1-4 EEL = 24365.7782 VDWAALS = 52674.1363 EELEC = -485893.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 146155.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318209.0168 EKtot = 77848.6431 EPtot = -396057.6599 BOND = 1368.8675 ANGLE = 3761.4702 DIHED = 5376.1929 1-4 NB = 1820.1598 1-4 EEL = 24390.6478 VDWAALS = 52691.7943 EELEC = -485466.7926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 146156.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318209.9441 EKtot = 78268.1821 EPtot = -396478.1262 BOND = 1383.7543 ANGLE = 3736.8624 DIHED = 5387.5738 1-4 NB = 1796.6841 1-4 EEL = 24409.9930 VDWAALS = 52916.4834 EELEC = -486109.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 146157.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318212.0696 EKtot = 78203.8295 EPtot = -396415.8991 BOND = 1380.7583 ANGLE = 3633.4133 DIHED = 5406.1163 1-4 NB = 1797.4700 1-4 EEL = 24386.9828 VDWAALS = 52422.6099 EELEC = -485443.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 146158.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318211.5171 EKtot = 77874.0928 EPtot = -396085.6099 BOND = 1363.7573 ANGLE = 3709.0386 DIHED = 5370.5432 1-4 NB = 1796.3785 1-4 EEL = 24368.9800 VDWAALS = 52546.3103 EELEC = -485240.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 146159.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318209.3974 EKtot = 78179.2432 EPtot = -396388.6405 BOND = 1397.7025 ANGLE = 3726.0545 DIHED = 5362.5093 1-4 NB = 1797.2736 1-4 EEL = 24356.0991 VDWAALS = 52850.6583 EELEC = -485878.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 146160.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318211.0387 EKtot = 78204.7154 EPtot = -396415.7541 BOND = 1472.8618 ANGLE = 3696.2894 DIHED = 5382.2473 1-4 NB = 1760.6338 1-4 EEL = 24322.5070 VDWAALS = 52127.9367 EELEC = -485178.2300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 146161.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318210.9349 EKtot = 77939.9640 EPtot = -396150.8989 BOND = 1417.5709 ANGLE = 3744.4264 DIHED = 5364.2201 1-4 NB = 1769.4436 1-4 EEL = 24329.1976 VDWAALS = 52058.0700 EELEC = -484833.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 146162.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318211.0039 EKtot = 78046.7103 EPtot = -396257.7142 BOND = 1375.3786 ANGLE = 3711.3896 DIHED = 5400.6512 1-4 NB = 1806.1763 1-4 EEL = 24417.5492 VDWAALS = 52907.8642 EELEC = -485876.7234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 146163.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318211.3703 EKtot = 78441.4582 EPtot = -396652.8285 BOND = 1332.7345 ANGLE = 3732.6380 DIHED = 5362.8821 1-4 NB = 1782.6622 1-4 EEL = 24386.0224 VDWAALS = 52363.0412 EELEC = -485612.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 146164.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318208.4440 EKtot = 77793.7042 EPtot = -396002.1483 BOND = 1403.1124 ANGLE = 3786.4666 DIHED = 5390.2046 1-4 NB = 1813.2066 1-4 EEL = 24387.0463 VDWAALS = 52598.8737 EELEC = -485381.0585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 146165.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318210.0041 EKtot = 78155.1020 EPtot = -396365.1061 BOND = 1397.3987 ANGLE = 3701.2717 DIHED = 5377.7269 1-4 NB = 1801.4394 1-4 EEL = 24375.6828 VDWAALS = 52148.5888 EELEC = -485167.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 146166.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318209.7291 EKtot = 77862.3517 EPtot = -396072.0808 BOND = 1387.0146 ANGLE = 3634.3678 DIHED = 5384.3051 1-4 NB = 1791.4865 1-4 EEL = 24421.2811 VDWAALS = 51926.3549 EELEC = -484616.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 146167.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318210.2750 EKtot = 78145.9903 EPtot = -396356.2653 BOND = 1353.2367 ANGLE = 3647.9993 DIHED = 5363.6208 1-4 NB = 1780.8153 1-4 EEL = 24362.7911 VDWAALS = 52709.1270 EELEC = -485573.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 146168.000 TEMP(K) = 299.23 PRESS = 0.0 Etot = -318207.7953 EKtot = 77497.8903 EPtot = -395705.6856 BOND = 1419.6393 ANGLE = 3748.7355 DIHED = 5407.7067 1-4 NB = 1804.1956 1-4 EEL = 24426.2206 VDWAALS = 51865.7838 EELEC = -484377.9671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 146169.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318208.4036 EKtot = 77988.1297 EPtot = -396196.5334 BOND = 1402.8347 ANGLE = 3688.5114 DIHED = 5416.3892 1-4 NB = 1772.8112 1-4 EEL = 24326.6211 VDWAALS = 52111.7805 EELEC = -484915.4816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 146170.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318209.7539 EKtot = 78213.6381 EPtot = -396423.3921 BOND = 1410.0435 ANGLE = 3706.3394 DIHED = 5378.7326 1-4 NB = 1794.8259 1-4 EEL = 24383.8532 VDWAALS = 52331.3631 EELEC = -485428.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 146171.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -318207.9673 EKtot = 77638.4945 EPtot = -395846.4618 BOND = 1384.3820 ANGLE = 3664.6815 DIHED = 5415.4725 1-4 NB = 1795.1476 1-4 EEL = 24443.4071 VDWAALS = 52237.2963 EELEC = -484786.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 146172.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318209.7649 EKtot = 77867.2534 EPtot = -396077.0182 BOND = 1402.5251 ANGLE = 3721.4375 DIHED = 5380.5295 1-4 NB = 1759.8331 1-4 EEL = 24289.2263 VDWAALS = 52762.9232 EELEC = -485393.4928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 146173.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318207.7022 EKtot = 78102.0307 EPtot = -396309.7330 BOND = 1441.9271 ANGLE = 3729.0111 DIHED = 5397.6648 1-4 NB = 1775.6697 1-4 EEL = 24400.8709 VDWAALS = 52667.1041 EELEC = -485721.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 146174.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318209.5664 EKtot = 78187.0100 EPtot = -396396.5764 BOND = 1373.8630 ANGLE = 3795.1119 DIHED = 5368.4587 1-4 NB = 1820.5846 1-4 EEL = 24351.5139 VDWAALS = 52817.6843 EELEC = -485923.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 146175.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318209.9514 EKtot = 77785.5062 EPtot = -395995.4577 BOND = 1368.9633 ANGLE = 3796.3708 DIHED = 5371.3288 1-4 NB = 1778.1657 1-4 EEL = 24377.7300 VDWAALS = 52633.8176 EELEC = -485321.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 146176.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318209.7396 EKtot = 77969.9379 EPtot = -396179.6775 BOND = 1350.8863 ANGLE = 3732.3108 DIHED = 5353.1190 1-4 NB = 1804.8944 1-4 EEL = 24434.7497 VDWAALS = 52544.3553 EELEC = -485399.9929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 146177.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318209.8721 EKtot = 77867.0681 EPtot = -396076.9402 BOND = 1411.2862 ANGLE = 3754.6170 DIHED = 5384.6785 1-4 NB = 1762.9100 1-4 EEL = 24322.8515 VDWAALS = 52849.2000 EELEC = -485562.4834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 146178.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318211.3417 EKtot = 78186.7258 EPtot = -396398.0675 BOND = 1385.6332 ANGLE = 3796.3404 DIHED = 5420.1104 1-4 NB = 1765.2641 1-4 EEL = 24343.4273 VDWAALS = 53101.1616 EELEC = -486210.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 146179.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318210.6383 EKtot = 77938.0015 EPtot = -396148.6398 BOND = 1390.2966 ANGLE = 3690.1879 DIHED = 5365.1707 1-4 NB = 1776.2231 1-4 EEL = 24394.5275 VDWAALS = 52875.8232 EELEC = -485640.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 146180.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318210.6107 EKtot = 77956.1083 EPtot = -396166.7189 BOND = 1408.1721 ANGLE = 3692.4670 DIHED = 5415.2144 1-4 NB = 1801.2623 1-4 EEL = 24308.5827 VDWAALS = 52524.2734 EELEC = -485316.6910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 146181.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318210.6278 EKtot = 78077.4485 EPtot = -396288.0763 BOND = 1336.6364 ANGLE = 3751.3936 DIHED = 5401.9666 1-4 NB = 1773.6422 1-4 EEL = 24451.3349 VDWAALS = 52385.0306 EELEC = -485388.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 146182.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318210.7012 EKtot = 78121.0134 EPtot = -396331.7145 BOND = 1408.4307 ANGLE = 3769.2837 DIHED = 5390.7164 1-4 NB = 1776.2948 1-4 EEL = 24355.4043 VDWAALS = 52200.9283 EELEC = -485232.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 146183.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318211.0089 EKtot = 77813.2286 EPtot = -396024.2375 BOND = 1345.0710 ANGLE = 3706.6677 DIHED = 5396.9621 1-4 NB = 1787.3665 1-4 EEL = 24393.3590 VDWAALS = 51917.7171 EELEC = -484571.3809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 146184.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318212.0187 EKtot = 77984.2788 EPtot = -396196.2976 BOND = 1384.7039 ANGLE = 3700.6130 DIHED = 5409.0007 1-4 NB = 1762.3960 1-4 EEL = 24422.2599 VDWAALS = 52285.6340 EELEC = -485160.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 146185.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318210.7185 EKtot = 78205.9355 EPtot = -396416.6540 BOND = 1376.1075 ANGLE = 3738.3191 DIHED = 5371.5587 1-4 NB = 1808.4480 1-4 EEL = 24419.1281 VDWAALS = 52363.0635 EELEC = -485493.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 146186.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318210.5373 EKtot = 78117.0483 EPtot = -396327.5855 BOND = 1368.6039 ANGLE = 3646.4175 DIHED = 5395.1734 1-4 NB = 1799.6123 1-4 EEL = 24397.4933 VDWAALS = 53001.2718 EELEC = -485936.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 146187.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318211.8622 EKtot = 78335.3391 EPtot = -396547.2013 BOND = 1395.8834 ANGLE = 3759.7540 DIHED = 5411.3000 1-4 NB = 1759.3313 1-4 EEL = 24308.1690 VDWAALS = 52648.3725 EELEC = -485830.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6789E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 146188.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318210.0907 EKtot = 78127.0379 EPtot = -396337.1286 BOND = 1408.8903 ANGLE = 3739.8016 DIHED = 5387.5643 1-4 NB = 1791.5688 1-4 EEL = 24364.7552 VDWAALS = 52193.9011 EELEC = -485223.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 146189.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318209.6733 EKtot = 78061.2305 EPtot = -396270.9039 BOND = 1390.8116 ANGLE = 3720.3429 DIHED = 5389.1468 1-4 NB = 1764.6663 1-4 EEL = 24330.2380 VDWAALS = 52463.3117 EELEC = -485329.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 146190.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318210.7474 EKtot = 78287.0725 EPtot = -396497.8199 BOND = 1382.9684 ANGLE = 3796.3225 DIHED = 5396.9777 1-4 NB = 1753.8893 1-4 EEL = 24300.7147 VDWAALS = 52272.3836 EELEC = -485401.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 146191.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318210.6611 EKtot = 77933.9293 EPtot = -396144.5905 BOND = 1375.8394 ANGLE = 3736.3316 DIHED = 5354.0314 1-4 NB = 1779.7482 1-4 EEL = 24277.6294 VDWAALS = 52481.0856 EELEC = -485149.2561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 146192.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -318209.2645 EKtot = 77639.3162 EPtot = -395848.5807 BOND = 1368.0021 ANGLE = 3746.5538 DIHED = 5363.9326 1-4 NB = 1775.4213 1-4 EEL = 24317.8904 VDWAALS = 52037.8591 EELEC = -484458.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 146193.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318210.0380 EKtot = 78049.1629 EPtot = -396259.2010 BOND = 1456.4931 ANGLE = 3691.0171 DIHED = 5359.6084 1-4 NB = 1766.0256 1-4 EEL = 24313.6715 VDWAALS = 52217.3499 EELEC = -485063.3666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 146194.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318210.1640 EKtot = 77984.8077 EPtot = -396194.9717 BOND = 1370.4045 ANGLE = 3730.4140 DIHED = 5448.2074 1-4 NB = 1796.3992 1-4 EEL = 24393.0066 VDWAALS = 52603.5633 EELEC = -485536.9667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 146195.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318210.1992 EKtot = 77972.3321 EPtot = -396182.5314 BOND = 1364.7721 ANGLE = 3736.3104 DIHED = 5414.7213 1-4 NB = 1789.1947 1-4 EEL = 24290.4046 VDWAALS = 52723.3162 EELEC = -485501.2507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 146196.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318210.7036 EKtot = 78192.3364 EPtot = -396403.0399 BOND = 1407.1851 ANGLE = 3668.7736 DIHED = 5414.2919 1-4 NB = 1777.2869 1-4 EEL = 24381.5457 VDWAALS = 52589.4985 EELEC = -485641.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 146197.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318209.9982 EKtot = 78254.4995 EPtot = -396464.4977 BOND = 1429.2118 ANGLE = 3719.9557 DIHED = 5357.6068 1-4 NB = 1789.7884 1-4 EEL = 24386.0197 VDWAALS = 52646.4077 EELEC = -485793.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 146198.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318210.0275 EKtot = 77877.4735 EPtot = -396087.5010 BOND = 1366.9762 ANGLE = 3694.5594 DIHED = 5385.5124 1-4 NB = 1768.5932 1-4 EEL = 24307.1633 VDWAALS = 52997.9158 EELEC = -485608.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 146199.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318208.4028 EKtot = 78018.0955 EPtot = -396226.4983 BOND = 1357.2909 ANGLE = 3814.5922 DIHED = 5364.0784 1-4 NB = 1787.1482 1-4 EEL = 24283.1234 VDWAALS = 52926.6718 EELEC = -485759.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 146200.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318210.9778 EKtot = 78004.8838 EPtot = -396215.8616 BOND = 1436.7209 ANGLE = 3690.3816 DIHED = 5358.7157 1-4 NB = 1827.9451 1-4 EEL = 24451.9782 VDWAALS = 52263.2555 EELEC = -485244.8585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 146201.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318210.7129 EKtot = 78191.0969 EPtot = -396401.8098 BOND = 1373.8418 ANGLE = 3697.7585 DIHED = 5392.1579 1-4 NB = 1827.3093 1-4 EEL = 24448.3541 VDWAALS = 52270.7685 EELEC = -485412.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 146202.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318211.3522 EKtot = 78133.0643 EPtot = -396344.4165 BOND = 1426.3616 ANGLE = 3627.6372 DIHED = 5359.5730 1-4 NB = 1761.7358 1-4 EEL = 24387.0308 VDWAALS = 52132.8675 EELEC = -485039.6225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 146203.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318209.7775 EKtot = 78014.8217 EPtot = -396224.5992 BOND = 1427.1305 ANGLE = 3716.6734 DIHED = 5377.1818 1-4 NB = 1783.2451 1-4 EEL = 24341.2515 VDWAALS = 52805.4672 EELEC = -485675.5488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 146204.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318211.5564 EKtot = 78348.6966 EPtot = -396560.2529 BOND = 1398.4911 ANGLE = 3673.6141 DIHED = 5367.7038 1-4 NB = 1788.3160 1-4 EEL = 24389.7576 VDWAALS = 52360.8592 EELEC = -485538.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 146205.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318210.7536 EKtot = 78374.1105 EPtot = -396584.8641 BOND = 1433.5625 ANGLE = 3698.7298 DIHED = 5409.4850 1-4 NB = 1785.2267 1-4 EEL = 24300.9734 VDWAALS = 52576.8862 EELEC = -485789.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 146206.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318209.9352 EKtot = 78427.1962 EPtot = -396637.1314 BOND = 1360.2125 ANGLE = 3734.8213 DIHED = 5441.7705 1-4 NB = 1769.7197 1-4 EEL = 24357.5310 VDWAALS = 52608.3661 EELEC = -485909.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 146207.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318211.4551 EKtot = 78376.6008 EPtot = -396588.0559 BOND = 1402.9368 ANGLE = 3673.6706 DIHED = 5421.2869 1-4 NB = 1791.2347 1-4 EEL = 24403.1752 VDWAALS = 52810.7006 EELEC = -486091.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 146208.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318211.6058 EKtot = 78197.2887 EPtot = -396408.8945 BOND = 1410.4721 ANGLE = 3590.7940 DIHED = 5375.1008 1-4 NB = 1763.9230 1-4 EEL = 24287.0214 VDWAALS = 52326.0009 EELEC = -485162.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 146209.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318209.6233 EKtot = 78028.6132 EPtot = -396238.2365 BOND = 1391.9100 ANGLE = 3732.9540 DIHED = 5393.6080 1-4 NB = 1803.4024 1-4 EEL = 24370.1391 VDWAALS = 51928.6341 EELEC = -484858.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 146210.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318211.3862 EKtot = 77768.8056 EPtot = -395980.1918 BOND = 1417.1045 ANGLE = 3773.9372 DIHED = 5371.3917 1-4 NB = 1792.5735 1-4 EEL = 24437.1011 VDWAALS = 52656.4091 EELEC = -485428.7089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 146211.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318209.9585 EKtot = 77884.3171 EPtot = -396094.2757 BOND = 1397.0911 ANGLE = 3741.3651 DIHED = 5372.2198 1-4 NB = 1763.3665 1-4 EEL = 24351.0234 VDWAALS = 52456.7438 EELEC = -485176.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 146212.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318212.2944 EKtot = 78337.7341 EPtot = -396550.0285 BOND = 1379.5578 ANGLE = 3727.0333 DIHED = 5391.0959 1-4 NB = 1791.3027 1-4 EEL = 24383.1210 VDWAALS = 52598.9155 EELEC = -485821.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 146213.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318211.6091 EKtot = 78228.5660 EPtot = -396440.1751 BOND = 1394.8286 ANGLE = 3690.0197 DIHED = 5367.4270 1-4 NB = 1790.5149 1-4 EEL = 24403.7464 VDWAALS = 52120.8028 EELEC = -485207.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 146214.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318210.4544 EKtot = 78124.0060 EPtot = -396334.4605 BOND = 1453.7096 ANGLE = 3751.1807 DIHED = 5364.9438 1-4 NB = 1772.5604 1-4 EEL = 24298.8984 VDWAALS = 52554.8779 EELEC = -485530.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 146215.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318210.8636 EKtot = 78296.2693 EPtot = -396507.1329 BOND = 1410.7432 ANGLE = 3687.1998 DIHED = 5344.4923 1-4 NB = 1789.4368 1-4 EEL = 24460.0184 VDWAALS = 52358.9738 EELEC = -485557.9973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 146216.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318209.2226 EKtot = 78154.7226 EPtot = -396363.9452 BOND = 1415.2923 ANGLE = 3777.8239 DIHED = 5389.9563 1-4 NB = 1768.4449 1-4 EEL = 24357.5248 VDWAALS = 52653.7784 EELEC = -485726.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 146217.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318209.8687 EKtot = 77942.9859 EPtot = -396152.8546 BOND = 1364.5265 ANGLE = 3839.9770 DIHED = 5345.9373 1-4 NB = 1811.1101 1-4 EEL = 24387.6325 VDWAALS = 52585.7434 EELEC = -485487.7815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 146218.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318210.5888 EKtot = 78101.2926 EPtot = -396311.8814 BOND = 1369.4932 ANGLE = 3819.1516 DIHED = 5369.7041 1-4 NB = 1824.9125 1-4 EEL = 24434.7384 VDWAALS = 51992.7556 EELEC = -485122.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 146219.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318211.0909 EKtot = 78452.5378 EPtot = -396663.6286 BOND = 1368.3477 ANGLE = 3761.0152 DIHED = 5358.2674 1-4 NB = 1792.6988 1-4 EEL = 24405.5312 VDWAALS = 52219.3189 EELEC = -485568.8079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 146220.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318210.3803 EKtot = 78061.7684 EPtot = -396272.1487 BOND = 1370.1830 ANGLE = 3692.2709 DIHED = 5330.9054 1-4 NB = 1801.3349 1-4 EEL = 24393.5822 VDWAALS = 52556.9085 EELEC = -485417.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 146221.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318211.3376 EKtot = 78313.5909 EPtot = -396524.9285 BOND = 1431.1322 ANGLE = 3733.1665 DIHED = 5339.2538 1-4 NB = 1753.6644 1-4 EEL = 24327.2629 VDWAALS = 52441.5972 EELEC = -485551.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 146222.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318211.1304 EKtot = 78297.1897 EPtot = -396508.3201 BOND = 1416.4172 ANGLE = 3735.7197 DIHED = 5373.5566 1-4 NB = 1771.7547 1-4 EEL = 24372.4194 VDWAALS = 52446.3160 EELEC = -485624.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6952E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 146223.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318209.1826 EKtot = 77947.0764 EPtot = -396156.2589 BOND = 1398.2326 ANGLE = 3798.5309 DIHED = 5417.0971 1-4 NB = 1785.0207 1-4 EEL = 24322.8470 VDWAALS = 52530.4092 EELEC = -485408.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 146224.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318210.5672 EKtot = 78344.7339 EPtot = -396555.3011 BOND = 1370.8607 ANGLE = 3720.2665 DIHED = 5369.0473 1-4 NB = 1839.6813 1-4 EEL = 24455.0765 VDWAALS = 52703.8098 EELEC = -486014.0431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 146225.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318210.1089 EKtot = 78178.9721 EPtot = -396389.0811 BOND = 1361.2904 ANGLE = 3690.1250 DIHED = 5365.3849 1-4 NB = 1812.3243 1-4 EEL = 24412.4454 VDWAALS = 52860.2966 EELEC = -485890.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 146226.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318210.3627 EKtot = 78058.8441 EPtot = -396269.2069 BOND = 1369.7356 ANGLE = 3774.1875 DIHED = 5425.9354 1-4 NB = 1823.2421 1-4 EEL = 24375.9393 VDWAALS = 52662.5503 EELEC = -485700.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 146227.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318210.8208 EKtot = 78014.0555 EPtot = -396224.8763 BOND = 1323.8121 ANGLE = 3731.5940 DIHED = 5432.9638 1-4 NB = 1762.8476 1-4 EEL = 24441.9738 VDWAALS = 52150.3486 EELEC = -485068.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 146228.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318208.8108 EKtot = 77895.5694 EPtot = -396104.3803 BOND = 1361.8397 ANGLE = 3761.5070 DIHED = 5368.8421 1-4 NB = 1790.0615 1-4 EEL = 24402.6711 VDWAALS = 51976.0346 EELEC = -484765.3362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 146229.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318210.4780 EKtot = 77961.4522 EPtot = -396171.9302 BOND = 1403.8218 ANGLE = 3705.1284 DIHED = 5368.8301 1-4 NB = 1813.6870 1-4 EEL = 24397.2598 VDWAALS = 52654.2010 EELEC = -485514.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 146230.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318211.6187 EKtot = 78126.0063 EPtot = -396337.6251 BOND = 1422.1376 ANGLE = 3705.8368 DIHED = 5373.2283 1-4 NB = 1787.5300 1-4 EEL = 24352.7182 VDWAALS = 52696.7916 EELEC = -485675.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 146231.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318211.3544 EKtot = 78174.6331 EPtot = -396385.9875 BOND = 1391.0071 ANGLE = 3666.0628 DIHED = 5352.4091 1-4 NB = 1808.3267 1-4 EEL = 24345.3472 VDWAALS = 52830.6872 EELEC = -485779.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 146232.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318210.6244 EKtot = 78228.2482 EPtot = -396438.8726 BOND = 1360.5050 ANGLE = 3753.2516 DIHED = 5361.9228 1-4 NB = 1780.7010 1-4 EEL = 24388.3990 VDWAALS = 52057.1260 EELEC = -485140.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 146233.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318210.2759 EKtot = 78216.7080 EPtot = -396426.9839 BOND = 1395.5801 ANGLE = 3732.6094 DIHED = 5362.9454 1-4 NB = 1809.8468 1-4 EEL = 24478.5780 VDWAALS = 52495.7055 EELEC = -485702.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 146234.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318211.5226 EKtot = 77979.7790 EPtot = -396191.3016 BOND = 1429.6042 ANGLE = 3789.2276 DIHED = 5385.2236 1-4 NB = 1774.3010 1-4 EEL = 24357.9647 VDWAALS = 52432.1422 EELEC = -485359.7649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 146235.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318211.3918 EKtot = 78230.3836 EPtot = -396441.7754 BOND = 1405.6956 ANGLE = 3788.5481 DIHED = 5375.5394 1-4 NB = 1785.6461 1-4 EEL = 24434.3046 VDWAALS = 52336.2321 EELEC = -485567.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 146236.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318210.8405 EKtot = 78276.5593 EPtot = -396487.3997 BOND = 1421.0865 ANGLE = 3810.9223 DIHED = 5411.4522 1-4 NB = 1784.3183 1-4 EEL = 24327.7153 VDWAALS = 52504.2716 EELEC = -485747.1660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 146237.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318210.9903 EKtot = 78290.1551 EPtot = -396501.1454 BOND = 1368.6989 ANGLE = 3784.6595 DIHED = 5413.5617 1-4 NB = 1779.5334 1-4 EEL = 24365.2287 VDWAALS = 52331.5895 EELEC = -485544.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 146238.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318209.3613 EKtot = 78037.6074 EPtot = -396246.9686 BOND = 1399.7000 ANGLE = 3773.8433 DIHED = 5382.9493 1-4 NB = 1778.1567 1-4 EEL = 24402.2877 VDWAALS = 52330.0073 EELEC = -485313.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 146239.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318210.6781 EKtot = 77975.8077 EPtot = -396186.4858 BOND = 1404.4530 ANGLE = 3747.1583 DIHED = 5375.6180 1-4 NB = 1794.8599 1-4 EEL = 24347.8508 VDWAALS = 52598.3501 EELEC = -485454.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 146240.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318210.0085 EKtot = 78012.7790 EPtot = -396222.7875 BOND = 1408.3163 ANGLE = 3672.4283 DIHED = 5370.4547 1-4 NB = 1795.7275 1-4 EEL = 24339.2782 VDWAALS = 52639.0679 EELEC = -485448.0603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 146241.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318209.7105 EKtot = 78236.3201 EPtot = -396446.0306 BOND = 1411.6575 ANGLE = 3748.7904 DIHED = 5364.6323 1-4 NB = 1796.2667 1-4 EEL = 24279.4453 VDWAALS = 52637.5404 EELEC = -485684.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 146242.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318209.7306 EKtot = 78097.1162 EPtot = -396306.8468 BOND = 1443.5751 ANGLE = 3660.5459 DIHED = 5373.2087 1-4 NB = 1796.5709 1-4 EEL = 24465.0838 VDWAALS = 52299.6181 EELEC = -485345.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 146243.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318209.3920 EKtot = 78162.2435 EPtot = -396371.6355 BOND = 1431.5818 ANGLE = 3668.2293 DIHED = 5361.5557 1-4 NB = 1790.7123 1-4 EEL = 24409.0550 VDWAALS = 52603.7553 EELEC = -485636.5249 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) = 146244.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318209.4243 EKtot = 78043.1448 EPtot = -396252.5691 BOND = 1418.9000 ANGLE = 3756.6367 DIHED = 5400.7209 1-4 NB = 1797.0555 1-4 EEL = 24394.9605 VDWAALS = 52374.0239 EELEC = -485394.8666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 146245.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318210.1447 EKtot = 77991.3980 EPtot = -396201.5427 BOND = 1406.1622 ANGLE = 3778.1764 DIHED = 5424.4213 1-4 NB = 1774.6300 1-4 EEL = 24342.6403 VDWAALS = 52809.7875 EELEC = -485737.3604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 146246.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318210.0934 EKtot = 77923.9471 EPtot = -396134.0404 BOND = 1424.5053 ANGLE = 3686.5054 DIHED = 5401.0468 1-4 NB = 1820.5897 1-4 EEL = 24474.3707 VDWAALS = 52811.9198 EELEC = -485752.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 146247.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318209.9000 EKtot = 78162.2053 EPtot = -396372.1053 BOND = 1368.2229 ANGLE = 3662.1486 DIHED = 5376.9563 1-4 NB = 1818.6193 1-4 EEL = 24448.9830 VDWAALS = 52772.0846 EELEC = -485819.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 146248.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318208.9909 EKtot = 77919.5691 EPtot = -396128.5600 BOND = 1378.7630 ANGLE = 3793.3973 DIHED = 5363.2527 1-4 NB = 1794.7168 1-4 EEL = 24385.7588 VDWAALS = 52853.3369 EELEC = -485697.7855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 146249.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318208.3195 EKtot = 78200.5641 EPtot = -396408.8836 BOND = 1401.4049 ANGLE = 3764.8259 DIHED = 5373.5009 1-4 NB = 1775.0891 1-4 EEL = 24389.5623 VDWAALS = 52782.5466 EELEC = -485895.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 146250.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318210.1702 EKtot = 78270.8547 EPtot = -396481.0249 BOND = 1349.9680 ANGLE = 3805.1117 DIHED = 5381.4363 1-4 NB = 1777.5629 1-4 EEL = 24306.6896 VDWAALS = 52634.2127 EELEC = -485736.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 146251.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318209.4626 EKtot = 77967.7598 EPtot = -396177.2224 BOND = 1363.3280 ANGLE = 3720.7334 DIHED = 5400.7886 1-4 NB = 1806.3764 1-4 EEL = 24388.4782 VDWAALS = 52617.4379 EELEC = -485474.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 146252.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318210.5881 EKtot = 78240.4212 EPtot = -396451.0094 BOND = 1394.5351 ANGLE = 3684.4571 DIHED = 5368.7883 1-4 NB = 1804.0148 1-4 EEL = 24362.5908 VDWAALS = 52726.5572 EELEC = -485791.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 146253.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318209.9338 EKtot = 78064.8697 EPtot = -396274.8035 BOND = 1446.6069 ANGLE = 3681.0654 DIHED = 5404.9385 1-4 NB = 1771.6762 1-4 EEL = 24406.6585 VDWAALS = 52615.5327 EELEC = -485601.2817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 146254.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318209.5518 EKtot = 77980.6410 EPtot = -396190.1928 BOND = 1433.8901 ANGLE = 3796.8067 DIHED = 5368.2310 1-4 NB = 1771.6524 1-4 EEL = 24341.2403 VDWAALS = 52565.1736 EELEC = -485467.1869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 146255.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318210.2225 EKtot = 77873.8963 EPtot = -396084.1188 BOND = 1434.2159 ANGLE = 3759.9122 DIHED = 5313.6188 1-4 NB = 1799.6214 1-4 EEL = 24406.1675 VDWAALS = 52397.3840 EELEC = -485195.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 146256.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318209.2401 EKtot = 78134.5482 EPtot = -396343.7883 BOND = 1410.7625 ANGLE = 3756.3337 DIHED = 5406.2624 1-4 NB = 1800.2059 1-4 EEL = 24396.3087 VDWAALS = 52561.7474 EELEC = -485675.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 146257.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318211.0561 EKtot = 78267.6478 EPtot = -396478.7039 BOND = 1405.0359 ANGLE = 3617.0493 DIHED = 5360.9939 1-4 NB = 1816.5076 1-4 EEL = 24402.4821 VDWAALS = 51813.9670 EELEC = -484894.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 146258.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318210.5505 EKtot = 78074.0193 EPtot = -396284.5698 BOND = 1417.5908 ANGLE = 3684.0881 DIHED = 5366.2309 1-4 NB = 1793.7140 1-4 EEL = 24379.9835 VDWAALS = 52409.3159 EELEC = -485335.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 146259.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318210.2650 EKtot = 78160.1999 EPtot = -396370.4649 BOND = 1408.4072 ANGLE = 3763.2484 DIHED = 5383.2617 1-4 NB = 1788.7039 1-4 EEL = 24351.9024 VDWAALS = 52142.2237 EELEC = -485208.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 146260.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318210.3630 EKtot = 78152.3263 EPtot = -396362.6893 BOND = 1361.8262 ANGLE = 3706.4690 DIHED = 5400.4135 1-4 NB = 1779.8375 1-4 EEL = 24402.1142 VDWAALS = 52284.5917 EELEC = -485297.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 146261.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318209.0451 EKtot = 77862.5069 EPtot = -396071.5520 BOND = 1370.8065 ANGLE = 3769.4409 DIHED = 5390.1528 1-4 NB = 1761.8594 1-4 EEL = 24376.6348 VDWAALS = 52269.0633 EELEC = -485009.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 146262.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318208.4954 EKtot = 77921.5536 EPtot = -396130.0491 BOND = 1404.0217 ANGLE = 3795.1643 DIHED = 5383.6603 1-4 NB = 1822.5609 1-4 EEL = 24420.2583 VDWAALS = 51984.6548 EELEC = -484940.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 146263.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318207.7864 EKtot = 77953.8474 EPtot = -396161.6338 BOND = 1393.9187 ANGLE = 3753.8339 DIHED = 5354.6563 1-4 NB = 1786.9685 1-4 EEL = 24367.7253 VDWAALS = 52751.7274 EELEC = -485570.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 146264.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318210.6253 EKtot = 78488.3836 EPtot = -396699.0089 BOND = 1358.3979 ANGLE = 3722.7131 DIHED = 5385.4800 1-4 NB = 1782.6295 1-4 EEL = 24392.9311 VDWAALS = 52752.4225 EELEC = -486093.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 146265.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318208.7204 EKtot = 77980.4426 EPtot = -396189.1629 BOND = 1334.9925 ANGLE = 3765.7397 DIHED = 5381.3346 1-4 NB = 1794.0490 1-4 EEL = 24447.0081 VDWAALS = 52105.2262 EELEC = -485017.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 146266.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318209.7992 EKtot = 77825.4737 EPtot = -396035.2729 BOND = 1416.5905 ANGLE = 3726.9769 DIHED = 5387.4726 1-4 NB = 1772.5285 1-4 EEL = 24376.8998 VDWAALS = 51801.0088 EELEC = -484516.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 146267.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318210.6840 EKtot = 78418.6013 EPtot = -396629.2854 BOND = 1332.5202 ANGLE = 3793.2467 DIHED = 5410.2124 1-4 NB = 1776.5621 1-4 EEL = 24357.9556 VDWAALS = 52867.5630 EELEC = -486167.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 146268.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318208.4127 EKtot = 78257.8987 EPtot = -396466.3113 BOND = 1420.1715 ANGLE = 3770.6612 DIHED = 5398.1191 1-4 NB = 1752.4909 1-4 EEL = 24344.4179 VDWAALS = 52792.8478 EELEC = -485945.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 146269.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318210.8330 EKtot = 78252.5718 EPtot = -396463.4048 BOND = 1392.9809 ANGLE = 3706.0720 DIHED = 5389.5488 1-4 NB = 1768.7520 1-4 EEL = 24341.6785 VDWAALS = 52278.3620 EELEC = -485340.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 146270.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318208.4817 EKtot = 77992.4802 EPtot = -396200.9619 BOND = 1403.6302 ANGLE = 3724.8750 DIHED = 5385.6690 1-4 NB = 1747.5447 1-4 EEL = 24375.9173 VDWAALS = 51749.8051 EELEC = -484588.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 146271.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318209.7680 EKtot = 78018.1090 EPtot = -396227.8769 BOND = 1403.3647 ANGLE = 3736.8820 DIHED = 5371.1329 1-4 NB = 1787.6125 1-4 EEL = 24406.6867 VDWAALS = 52546.9167 EELEC = -485480.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 146272.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318210.6713 EKtot = 78214.6588 EPtot = -396425.3301 BOND = 1387.8607 ANGLE = 3640.6060 DIHED = 5411.3607 1-4 NB = 1781.4842 1-4 EEL = 24429.3516 VDWAALS = 51920.1788 EELEC = -484996.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 146273.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318210.8373 EKtot = 78096.5055 EPtot = -396307.3429 BOND = 1395.1826 ANGLE = 3703.3951 DIHED = 5373.0334 1-4 NB = 1819.7644 1-4 EEL = 24352.8476 VDWAALS = 52410.1037 EELEC = -485361.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 146274.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318210.3197 EKtot = 78107.6283 EPtot = -396317.9480 BOND = 1359.7938 ANGLE = 3720.9552 DIHED = 5406.1644 1-4 NB = 1801.5682 1-4 EEL = 24438.4729 VDWAALS = 52685.1784 EELEC = -485730.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 146275.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318209.4246 EKtot = 78093.9585 EPtot = -396303.3830 BOND = 1401.4496 ANGLE = 3688.9753 DIHED = 5359.4229 1-4 NB = 1780.6467 1-4 EEL = 24411.6628 VDWAALS = 53058.2506 EELEC = -486003.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 146276.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318209.5052 EKtot = 77998.0211 EPtot = -396207.5262 BOND = 1427.3766 ANGLE = 3688.6268 DIHED = 5411.0759 1-4 NB = 1799.7171 1-4 EEL = 24413.6526 VDWAALS = 51803.0326 EELEC = -484751.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 146277.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318209.4719 EKtot = 78319.7482 EPtot = -396529.2201 BOND = 1355.6200 ANGLE = 3627.1002 DIHED = 5393.8115 1-4 NB = 1810.9153 1-4 EEL = 24423.7556 VDWAALS = 53106.2925 EELEC = -486246.7153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 146278.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318211.1144 EKtot = 78249.5483 EPtot = -396460.6627 BOND = 1417.9785 ANGLE = 3703.0450 DIHED = 5357.9199 1-4 NB = 1794.3117 1-4 EEL = 24332.6210 VDWAALS = 52327.3031 EELEC = -485393.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 146279.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318210.1152 EKtot = 78171.1252 EPtot = -396381.2404 BOND = 1416.7514 ANGLE = 3700.1890 DIHED = 5418.1262 1-4 NB = 1772.3219 1-4 EEL = 24402.9899 VDWAALS = 52182.6130 EELEC = -485274.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7405E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 146280.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318209.1870 EKtot = 78096.8410 EPtot = -396306.0280 BOND = 1365.9966 ANGLE = 3693.9473 DIHED = 5370.7160 1-4 NB = 1802.6912 1-4 EEL = 24379.3634 VDWAALS = 51502.4626 EELEC = -484421.2051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 146281.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318207.1669 EKtot = 78077.4325 EPtot = -396284.5995 BOND = 1446.9749 ANGLE = 3706.5129 DIHED = 5378.3261 1-4 NB = 1769.8153 1-4 EEL = 24409.4022 VDWAALS = 52555.4139 EELEC = -485551.0448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 146282.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318209.2729 EKtot = 78166.1153 EPtot = -396375.3881 BOND = 1416.6284 ANGLE = 3776.5940 DIHED = 5392.1927 1-4 NB = 1807.6541 1-4 EEL = 24441.0019 VDWAALS = 52688.7286 EELEC = -485898.1877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 146283.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318208.7535 EKtot = 77825.0073 EPtot = -396033.7608 BOND = 1419.5712 ANGLE = 3728.2572 DIHED = 5368.5502 1-4 NB = 1788.1980 1-4 EEL = 24375.9891 VDWAALS = 52461.2148 EELEC = -485175.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 146284.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318210.5266 EKtot = 78116.9895 EPtot = -396327.5161 BOND = 1424.0867 ANGLE = 3744.4361 DIHED = 5356.3595 1-4 NB = 1777.4535 1-4 EEL = 24396.8055 VDWAALS = 52408.1868 EELEC = -485434.8442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 146285.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318209.3920 EKtot = 78326.2361 EPtot = -396535.6281 BOND = 1395.7730 ANGLE = 3729.9045 DIHED = 5407.6277 1-4 NB = 1818.2150 1-4 EEL = 24421.4477 VDWAALS = 52497.3807 EELEC = -485805.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 146286.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318209.0972 EKtot = 77852.8083 EPtot = -396061.9055 BOND = 1415.6239 ANGLE = 3727.5983 DIHED = 5405.7493 1-4 NB = 1802.0139 1-4 EEL = 24333.6006 VDWAALS = 52994.6625 EELEC = -485741.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 146287.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318209.6303 EKtot = 77968.2098 EPtot = -396177.8401 BOND = 1358.4738 ANGLE = 3738.5812 DIHED = 5346.6071 1-4 NB = 1785.1674 1-4 EEL = 24374.0054 VDWAALS = 52825.8858 EELEC = -485606.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 146288.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318209.5632 EKtot = 78176.2206 EPtot = -396385.7839 BOND = 1372.2064 ANGLE = 3676.8484 DIHED = 5404.1316 1-4 NB = 1810.5853 1-4 EEL = 24441.3492 VDWAALS = 53037.9432 EELEC = -486128.8479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 146289.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318208.6290 EKtot = 77863.2290 EPtot = -396071.8580 BOND = 1350.2960 ANGLE = 3767.6864 DIHED = 5385.8529 1-4 NB = 1793.2916 1-4 EEL = 24358.9210 VDWAALS = 52544.4111 EELEC = -485272.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 146290.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318210.1581 EKtot = 78113.4958 EPtot = -396323.6539 BOND = 1413.1953 ANGLE = 3742.3960 DIHED = 5379.5112 1-4 NB = 1774.7387 1-4 EEL = 24394.5889 VDWAALS = 52260.2022 EELEC = -485288.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 146291.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318209.4554 EKtot = 78109.2863 EPtot = -396318.7417 BOND = 1347.6061 ANGLE = 3766.8908 DIHED = 5428.4388 1-4 NB = 1795.3357 1-4 EEL = 24338.4112 VDWAALS = 52999.8026 EELEC = -485995.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 146292.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318209.7502 EKtot = 78028.1503 EPtot = -396237.9005 BOND = 1456.1548 ANGLE = 3749.0955 DIHED = 5410.3805 1-4 NB = 1749.6734 1-4 EEL = 24292.3815 VDWAALS = 52909.1469 EELEC = -485804.7331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 146293.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318209.1962 EKtot = 77933.4379 EPtot = -396142.6341 BOND = 1389.1778 ANGLE = 3680.0574 DIHED = 5434.9268 1-4 NB = 1780.0424 1-4 EEL = 24373.9356 VDWAALS = 52088.0923 EELEC = -484888.8664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 146294.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318209.3303 EKtot = 78285.8990 EPtot = -396495.2293 BOND = 1389.2911 ANGLE = 3726.3580 DIHED = 5378.5210 1-4 NB = 1786.6236 1-4 EEL = 24337.8909 VDWAALS = 52208.2976 EELEC = -485322.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 146295.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318209.3496 EKtot = 78011.4675 EPtot = -396220.8172 BOND = 1362.1324 ANGLE = 3683.9630 DIHED = 5396.3918 1-4 NB = 1787.4863 1-4 EEL = 24383.9807 VDWAALS = 52312.7029 EELEC = -485147.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 146296.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318208.6896 EKtot = 77796.1375 EPtot = -396004.8271 BOND = 1350.0117 ANGLE = 3730.1505 DIHED = 5363.1737 1-4 NB = 1795.8409 1-4 EEL = 24427.0676 VDWAALS = 52499.6991 EELEC = -485170.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 146297.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318210.2239 EKtot = 78349.3388 EPtot = -396559.5628 BOND = 1360.4022 ANGLE = 3743.6467 DIHED = 5447.2921 1-4 NB = 1781.0806 1-4 EEL = 24374.3170 VDWAALS = 52628.6225 EELEC = -485894.9240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 146298.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318210.8931 EKtot = 77968.5515 EPtot = -396179.4446 BOND = 1380.9504 ANGLE = 3653.1336 DIHED = 5357.1532 1-4 NB = 1812.7796 1-4 EEL = 24363.5559 VDWAALS = 52815.7610 EELEC = -485562.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 146299.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318209.6855 EKtot = 77853.8833 EPtot = -396063.5688 BOND = 1409.7159 ANGLE = 3635.5232 DIHED = 5339.6442 1-4 NB = 1795.9334 1-4 EEL = 24390.7642 VDWAALS = 52449.0636 EELEC = -485084.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9502E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 146300.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318208.5984 EKtot = 78316.7389 EPtot = -396525.3373 BOND = 1319.4750 ANGLE = 3742.4275 DIHED = 5367.9685 1-4 NB = 1792.8977 1-4 EEL = 24368.1756 VDWAALS = 52455.9649 EELEC = -485572.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 146301.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318209.1423 EKtot = 78185.2830 EPtot = -396394.4254 BOND = 1399.5471 ANGLE = 3689.5356 DIHED = 5351.6611 1-4 NB = 1814.4135 1-4 EEL = 24419.3974 VDWAALS = 52549.7176 EELEC = -485618.6977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 146302.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318209.3548 EKtot = 78153.7741 EPtot = -396363.1289 BOND = 1373.1151 ANGLE = 3715.8559 DIHED = 5358.4022 1-4 NB = 1789.0538 1-4 EEL = 24327.3844 VDWAALS = 51992.2299 EELEC = -484919.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 146303.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318210.2951 EKtot = 78035.0822 EPtot = -396245.3773 BOND = 1369.9862 ANGLE = 3690.7033 DIHED = 5368.1026 1-4 NB = 1793.3023 1-4 EEL = 24333.2765 VDWAALS = 53311.3338 EELEC = -486112.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 146304.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -318209.5777 EKtot = 77668.5972 EPtot = -395878.1749 BOND = 1387.9399 ANGLE = 3641.4897 DIHED = 5406.2652 1-4 NB = 1784.2335 1-4 EEL = 24374.3120 VDWAALS = 52201.8986 EELEC = -484674.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 146305.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318209.8400 EKtot = 77865.9474 EPtot = -396075.7874 BOND = 1354.0199 ANGLE = 3747.7607 DIHED = 5365.7339 1-4 NB = 1766.3744 1-4 EEL = 24367.6938 VDWAALS = 52630.1995 EELEC = -485307.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 146306.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318209.3334 EKtot = 77848.1304 EPtot = -396057.4638 BOND = 1422.2592 ANGLE = 3696.6071 DIHED = 5420.3758 1-4 NB = 1781.0488 1-4 EEL = 24415.6074 VDWAALS = 51943.3577 EELEC = -484736.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 146307.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318210.2689 EKtot = 78089.6830 EPtot = -396299.9519 BOND = 1366.6257 ANGLE = 3745.4198 DIHED = 5371.0929 1-4 NB = 1797.8186 1-4 EEL = 24357.8736 VDWAALS = 52030.4467 EELEC = -484969.2292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 146308.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318209.8339 EKtot = 78388.6110 EPtot = -396598.4449 BOND = 1357.9201 ANGLE = 3723.5626 DIHED = 5381.2525 1-4 NB = 1791.5307 1-4 EEL = 24377.0262 VDWAALS = 52451.3360 EELEC = -485681.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7408E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 146309.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318207.6785 EKtot = 78098.1660 EPtot = -396305.8445 BOND = 1452.0037 ANGLE = 3648.5439 DIHED = 5376.5157 1-4 NB = 1799.8376 1-4 EEL = 24356.7626 VDWAALS = 52138.8469 EELEC = -485078.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 146310.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318210.5632 EKtot = 78309.4756 EPtot = -396520.0388 BOND = 1384.2887 ANGLE = 3691.7637 DIHED = 5379.0989 1-4 NB = 1768.4174 1-4 EEL = 24365.0588 VDWAALS = 52032.0051 EELEC = -485140.6714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 146311.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318210.3219 EKtot = 78061.2048 EPtot = -396271.5267 BOND = 1408.8515 ANGLE = 3696.3277 DIHED = 5412.7850 1-4 NB = 1775.5966 1-4 EEL = 24366.7411 VDWAALS = 52441.6678 EELEC = -485373.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 146312.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318211.2735 EKtot = 78163.9886 EPtot = -396375.2621 BOND = 1369.1193 ANGLE = 3740.2003 DIHED = 5390.5852 1-4 NB = 1814.1036 1-4 EEL = 24423.3329 VDWAALS = 52698.2287 EELEC = -485810.8320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 146313.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318212.0569 EKtot = 78163.3584 EPtot = -396375.4152 BOND = 1419.9502 ANGLE = 3699.6608 DIHED = 5365.2545 1-4 NB = 1776.4351 1-4 EEL = 24413.3996 VDWAALS = 52168.1964 EELEC = -485218.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 146314.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318210.2939 EKtot = 78200.0159 EPtot = -396410.3098 BOND = 1379.8480 ANGLE = 3568.9180 DIHED = 5380.5542 1-4 NB = 1787.7179 1-4 EEL = 24476.6441 VDWAALS = 52415.3834 EELEC = -485419.3755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 146315.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318208.1713 EKtot = 78030.3678 EPtot = -396238.5391 BOND = 1348.3474 ANGLE = 3703.1112 DIHED = 5362.2520 1-4 NB = 1785.5882 1-4 EEL = 24417.7849 VDWAALS = 52579.0529 EELEC = -485434.6755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 146316.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318210.5861 EKtot = 78198.9059 EPtot = -396409.4920 BOND = 1348.9929 ANGLE = 3666.4965 DIHED = 5385.9908 1-4 NB = 1823.4351 1-4 EEL = 24373.2341 VDWAALS = 52518.4047 EELEC = -485526.0460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 146317.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318211.0857 EKtot = 78007.6490 EPtot = -396218.7347 BOND = 1393.2958 ANGLE = 3746.2181 DIHED = 5347.2062 1-4 NB = 1795.9897 1-4 EEL = 24382.9981 VDWAALS = 52796.0779 EELEC = -485680.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 146318.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318210.3995 EKtot = 78145.2582 EPtot = -396355.6576 BOND = 1409.1776 ANGLE = 3677.1836 DIHED = 5381.0593 1-4 NB = 1789.9723 1-4 EEL = 24348.5651 VDWAALS = 52353.9107 EELEC = -485315.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 146319.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318209.6759 EKtot = 78144.7758 EPtot = -396354.4517 BOND = 1411.4303 ANGLE = 3762.8161 DIHED = 5354.6632 1-4 NB = 1773.3181 1-4 EEL = 24375.0854 VDWAALS = 52764.3156 EELEC = -485796.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 146320.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318210.0321 EKtot = 78118.7753 EPtot = -396328.8074 BOND = 1394.4734 ANGLE = 3768.4831 DIHED = 5370.0794 1-4 NB = 1781.1489 1-4 EEL = 24212.4810 VDWAALS = 53105.4558 EELEC = -485960.9291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 146321.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318209.4807 EKtot = 78105.3050 EPtot = -396314.7856 BOND = 1389.4657 ANGLE = 3745.0205 DIHED = 5397.2527 1-4 NB = 1793.4083 1-4 EEL = 24319.7850 VDWAALS = 51810.0071 EELEC = -484769.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 146322.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318210.8615 EKtot = 78215.4356 EPtot = -396426.2972 BOND = 1389.3091 ANGLE = 3750.2181 DIHED = 5423.1500 1-4 NB = 1770.3281 1-4 EEL = 24401.4943 VDWAALS = 52957.8566 EELEC = -486118.6534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 146323.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318208.7988 EKtot = 78015.3199 EPtot = -396224.1186 BOND = 1448.1561 ANGLE = 3729.9757 DIHED = 5440.1324 1-4 NB = 1772.5081 1-4 EEL = 24309.9580 VDWAALS = 52557.7342 EELEC = -485482.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 146324.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318209.8291 EKtot = 78149.6522 EPtot = -396359.4813 BOND = 1405.5039 ANGLE = 3790.3141 DIHED = 5388.7729 1-4 NB = 1783.4686 1-4 EEL = 24364.9889 VDWAALS = 52639.8848 EELEC = -485732.4145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 146325.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318210.5921 EKtot = 77981.6555 EPtot = -396192.2477 BOND = 1415.0309 ANGLE = 3751.0018 DIHED = 5423.4118 1-4 NB = 1802.1683 1-4 EEL = 24344.8901 VDWAALS = 52428.5609 EELEC = -485357.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 146326.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318210.1945 EKtot = 78254.4873 EPtot = -396464.6818 BOND = 1423.7548 ANGLE = 3704.0680 DIHED = 5397.8376 1-4 NB = 1770.9839 1-4 EEL = 24440.2740 VDWAALS = 51891.9905 EELEC = -485093.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 146327.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318209.8576 EKtot = 78001.1634 EPtot = -396211.0211 BOND = 1423.7875 ANGLE = 3676.3879 DIHED = 5379.9210 1-4 NB = 1802.2889 1-4 EEL = 24401.3865 VDWAALS = 52488.2010 EELEC = -485382.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 146328.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318209.5256 EKtot = 77842.3544 EPtot = -396051.8799 BOND = 1397.8138 ANGLE = 3669.2133 DIHED = 5341.5571 1-4 NB = 1799.9965 1-4 EEL = 24372.9428 VDWAALS = 52454.5599 EELEC = -485087.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 146329.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318209.8258 EKtot = 78095.5905 EPtot = -396305.4162 BOND = 1406.1272 ANGLE = 3649.6812 DIHED = 5369.8650 1-4 NB = 1761.4350 1-4 EEL = 24339.8165 VDWAALS = 52383.1654 EELEC = -485215.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 146330.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318210.5459 EKtot = 78374.4478 EPtot = -396584.9937 BOND = 1386.6363 ANGLE = 3707.0564 DIHED = 5369.2409 1-4 NB = 1772.7012 1-4 EEL = 24370.7348 VDWAALS = 52215.0061 EELEC = -485406.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 146331.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318209.4847 EKtot = 78141.6256 EPtot = -396351.1103 BOND = 1381.8072 ANGLE = 3734.3883 DIHED = 5359.8687 1-4 NB = 1795.3456 1-4 EEL = 24343.9309 VDWAALS = 52588.7944 EELEC = -485555.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3831E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 146332.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318210.1519 EKtot = 78194.7966 EPtot = -396404.9485 BOND = 1428.0358 ANGLE = 3720.7881 DIHED = 5398.4636 1-4 NB = 1782.3862 1-4 EEL = 24331.6752 VDWAALS = 52208.6176 EELEC = -485274.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 146333.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318210.2343 EKtot = 78024.3696 EPtot = -396234.6039 BOND = 1364.6637 ANGLE = 3746.2986 DIHED = 5379.4734 1-4 NB = 1830.6167 1-4 EEL = 24379.5152 VDWAALS = 52458.7358 EELEC = -485393.9074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 146334.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318208.7229 EKtot = 78052.3319 EPtot = -396261.0549 BOND = 1362.5859 ANGLE = 3727.1577 DIHED = 5406.0073 1-4 NB = 1765.4803 1-4 EEL = 24341.1462 VDWAALS = 52393.1355 EELEC = -485256.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 146335.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318210.8808 EKtot = 78351.0047 EPtot = -396561.8855 BOND = 1397.1173 ANGLE = 3707.0064 DIHED = 5402.7458 1-4 NB = 1787.4848 1-4 EEL = 24367.2367 VDWAALS = 52046.1011 EELEC = -485269.5775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 146336.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318210.6834 EKtot = 78073.8955 EPtot = -396284.5790 BOND = 1400.7489 ANGLE = 3665.3170 DIHED = 5396.2888 1-4 NB = 1804.1363 1-4 EEL = 24408.4638 VDWAALS = 52922.5538 EELEC = -485882.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 146337.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318210.1339 EKtot = 78241.1816 EPtot = -396451.3155 BOND = 1427.0121 ANGLE = 3594.5623 DIHED = 5356.7640 1-4 NB = 1743.2112 1-4 EEL = 24336.6926 VDWAALS = 53054.8585 EELEC = -485964.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 146338.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318210.0466 EKtot = 78247.2113 EPtot = -396457.2579 BOND = 1398.6253 ANGLE = 3683.2800 DIHED = 5373.3074 1-4 NB = 1810.4039 1-4 EEL = 24363.0612 VDWAALS = 53012.7435 EELEC = -486098.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 146339.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318210.2697 EKtot = 78399.2112 EPtot = -396609.4809 BOND = 1465.7676 ANGLE = 3614.6479 DIHED = 5385.6815 1-4 NB = 1778.9496 1-4 EEL = 24269.6389 VDWAALS = 52283.9603 EELEC = -485408.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 146340.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318208.6809 EKtot = 78088.9738 EPtot = -396297.6547 BOND = 1417.3026 ANGLE = 3664.8782 DIHED = 5387.9339 1-4 NB = 1775.2844 1-4 EEL = 24295.8615 VDWAALS = 53150.5800 EELEC = -485989.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 146341.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318209.1876 EKtot = 78177.4825 EPtot = -396386.6701 BOND = 1412.9100 ANGLE = 3687.3641 DIHED = 5386.1656 1-4 NB = 1812.2407 1-4 EEL = 24377.3268 VDWAALS = 52922.6891 EELEC = -485985.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 146342.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318209.4126 EKtot = 78073.8582 EPtot = -396283.2708 BOND = 1350.5595 ANGLE = 3711.4009 DIHED = 5379.7178 1-4 NB = 1784.4558 1-4 EEL = 24369.9172 VDWAALS = 52372.8088 EELEC = -485252.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 146343.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318208.6061 EKtot = 78160.3528 EPtot = -396368.9589 BOND = 1368.2287 ANGLE = 3674.8661 DIHED = 5424.7371 1-4 NB = 1777.3787 1-4 EEL = 24404.0159 VDWAALS = 52536.9117 EELEC = -485555.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 146344.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318207.4872 EKtot = 77984.5886 EPtot = -396192.0758 BOND = 1387.5920 ANGLE = 3698.7632 DIHED = 5399.0166 1-4 NB = 1784.8155 1-4 EEL = 24363.7555 VDWAALS = 52597.7605 EELEC = -485423.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 146345.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318210.7437 EKtot = 78231.5352 EPtot = -396442.2789 BOND = 1325.1566 ANGLE = 3734.2592 DIHED = 5374.6859 1-4 NB = 1811.4107 1-4 EEL = 24471.7089 VDWAALS = 52332.3217 EELEC = -485491.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 146346.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318210.3181 EKtot = 77898.9372 EPtot = -396109.2553 BOND = 1365.7317 ANGLE = 3704.3418 DIHED = 5393.2674 1-4 NB = 1768.9171 1-4 EEL = 24380.9643 VDWAALS = 52028.7061 EELEC = -484751.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 146347.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318209.0204 EKtot = 78248.0140 EPtot = -396457.0344 BOND = 1382.6731 ANGLE = 3763.0220 DIHED = 5370.8112 1-4 NB = 1743.2373 1-4 EEL = 24372.7392 VDWAALS = 52547.6465 EELEC = -485637.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 146348.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318209.4863 EKtot = 77901.0344 EPtot = -396110.5206 BOND = 1373.0455 ANGLE = 3766.2584 DIHED = 5428.8965 1-4 NB = 1786.7410 1-4 EEL = 24373.9633 VDWAALS = 52371.9512 EELEC = -485211.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 146349.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318208.6283 EKtot = 78107.1437 EPtot = -396315.7720 BOND = 1420.5703 ANGLE = 3744.4188 DIHED = 5373.2473 1-4 NB = 1779.8703 1-4 EEL = 24405.2644 VDWAALS = 52641.3897 EELEC = -485680.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 146350.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318208.4693 EKtot = 78211.7037 EPtot = -396420.1729 BOND = 1405.6286 ANGLE = 3669.7941 DIHED = 5421.8004 1-4 NB = 1786.3946 1-4 EEL = 24417.8639 VDWAALS = 52508.6709 EELEC = -485630.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 146351.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318210.4159 EKtot = 78249.5786 EPtot = -396459.9945 BOND = 1421.5168 ANGLE = 3720.0132 DIHED = 5411.4826 1-4 NB = 1784.8633 1-4 EEL = 24290.0633 VDWAALS = 52788.4722 EELEC = -485876.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 146352.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318209.1454 EKtot = 78054.4489 EPtot = -396263.5942 BOND = 1359.7215 ANGLE = 3662.5378 DIHED = 5430.7218 1-4 NB = 1786.1811 1-4 EEL = 24348.3288 VDWAALS = 52186.9255 EELEC = -485038.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 146353.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318208.3499 EKtot = 77814.9672 EPtot = -396023.3170 BOND = 1448.4010 ANGLE = 3747.4943 DIHED = 5385.2199 1-4 NB = 1783.8296 1-4 EEL = 24342.7571 VDWAALS = 52571.1847 EELEC = -485302.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 146354.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318209.0481 EKtot = 77902.6108 EPtot = -396111.6589 BOND = 1372.3580 ANGLE = 3660.0948 DIHED = 5402.7204 1-4 NB = 1787.6971 1-4 EEL = 24362.3785 VDWAALS = 52791.3640 EELEC = -485488.2717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9984E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 146355.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318208.3740 EKtot = 78111.0874 EPtot = -396319.4614 BOND = 1449.5437 ANGLE = 3650.0819 DIHED = 5336.1690 1-4 NB = 1760.2691 1-4 EEL = 24391.9874 VDWAALS = 52335.8859 EELEC = -485243.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 146356.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318207.8406 EKtot = 78056.3784 EPtot = -396264.2190 BOND = 1418.6926 ANGLE = 3731.9116 DIHED = 5376.4342 1-4 NB = 1751.3696 1-4 EEL = 24373.9125 VDWAALS = 52455.9183 EELEC = -485372.4577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 146357.000 TEMP(K) = 299.33 PRESS = 0.0 Etot = -318207.6598 EKtot = 77525.5812 EPtot = -395733.2410 BOND = 1419.3828 ANGLE = 3770.1350 DIHED = 5391.1047 1-4 NB = 1803.7440 1-4 EEL = 24322.9829 VDWAALS = 52655.2036 EELEC = -485095.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 146358.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318208.7376 EKtot = 77950.9037 EPtot = -396159.6413 BOND = 1395.6773 ANGLE = 3746.5695 DIHED = 5371.5498 1-4 NB = 1767.0846 1-4 EEL = 24344.0547 VDWAALS = 51992.5631 EELEC = -484777.1402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 146359.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318208.8662 EKtot = 78008.9205 EPtot = -396217.7867 BOND = 1359.5083 ANGLE = 3677.0272 DIHED = 5435.1590 1-4 NB = 1785.4410 1-4 EEL = 24346.7337 VDWAALS = 52297.8371 EELEC = -485119.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 146360.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318208.5221 EKtot = 78315.0628 EPtot = -396523.5849 BOND = 1395.2177 ANGLE = 3660.8041 DIHED = 5385.0846 1-4 NB = 1831.2635 1-4 EEL = 24393.3725 VDWAALS = 52951.4543 EELEC = -486140.7816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 146361.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318208.7603 EKtot = 78098.8998 EPtot = -396307.6601 BOND = 1422.1308 ANGLE = 3691.9177 DIHED = 5405.3934 1-4 NB = 1777.9434 1-4 EEL = 24405.7406 VDWAALS = 52473.8814 EELEC = -485484.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 146362.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318208.5125 EKtot = 78010.6074 EPtot = -396219.1199 BOND = 1398.7714 ANGLE = 3751.2174 DIHED = 5374.1482 1-4 NB = 1746.8091 1-4 EEL = 24374.6185 VDWAALS = 52714.3123 EELEC = -485578.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 146363.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318208.5959 EKtot = 77931.3076 EPtot = -396139.9035 BOND = 1378.6090 ANGLE = 3765.3526 DIHED = 5414.7884 1-4 NB = 1796.6323 1-4 EEL = 24376.6530 VDWAALS = 52461.8143 EELEC = -485333.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 146364.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318208.1665 EKtot = 78151.7904 EPtot = -396359.9569 BOND = 1420.6219 ANGLE = 3695.0798 DIHED = 5388.7365 1-4 NB = 1807.1910 1-4 EEL = 24374.4171 VDWAALS = 52872.5635 EELEC = -485918.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 146365.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318207.5323 EKtot = 78293.5130 EPtot = -396501.0453 BOND = 1412.3219 ANGLE = 3718.6146 DIHED = 5412.2331 1-4 NB = 1731.7140 1-4 EEL = 24259.0182 VDWAALS = 52203.8394 EELEC = -485238.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 146366.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318207.2210 EKtot = 77974.8206 EPtot = -396182.0416 BOND = 1386.4698 ANGLE = 3678.4842 DIHED = 5371.9261 1-4 NB = 1770.8021 1-4 EEL = 24337.8712 VDWAALS = 53012.4843 EELEC = -485740.0791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 146367.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318210.0415 EKtot = 78200.1334 EPtot = -396410.1749 BOND = 1431.5929 ANGLE = 3633.4175 DIHED = 5354.1549 1-4 NB = 1802.6921 1-4 EEL = 24350.1424 VDWAALS = 52522.0274 EELEC = -485504.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 146368.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -318209.8380 EKtot = 78534.9131 EPtot = -396744.7512 BOND = 1334.0703 ANGLE = 3762.7354 DIHED = 5385.7335 1-4 NB = 1825.9624 1-4 EEL = 24408.1679 VDWAALS = 52729.9980 EELEC = -486191.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 146369.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318210.5383 EKtot = 78227.5214 EPtot = -396438.0597 BOND = 1408.1936 ANGLE = 3700.8238 DIHED = 5359.7928 1-4 NB = 1813.2106 1-4 EEL = 24373.2893 VDWAALS = 52673.1545 EELEC = -485766.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 146370.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318210.0960 EKtot = 78146.9223 EPtot = -396357.0184 BOND = 1351.9078 ANGLE = 3668.7522 DIHED = 5404.0254 1-4 NB = 1797.6630 1-4 EEL = 24340.7022 VDWAALS = 52610.3342 EELEC = -485530.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 146371.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318209.3522 EKtot = 77947.8894 EPtot = -396157.2416 BOND = 1378.4032 ANGLE = 3701.5314 DIHED = 5347.3622 1-4 NB = 1768.9479 1-4 EEL = 24362.1172 VDWAALS = 52421.1568 EELEC = -485136.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 146372.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318208.7142 EKtot = 78111.7352 EPtot = -396320.4495 BOND = 1351.1565 ANGLE = 3718.0135 DIHED = 5344.9611 1-4 NB = 1787.8325 1-4 EEL = 24371.5154 VDWAALS = 52427.1389 EELEC = -485321.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 146373.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318208.7219 EKtot = 78107.1136 EPtot = -396315.8355 BOND = 1374.1457 ANGLE = 3643.4342 DIHED = 5369.1922 1-4 NB = 1820.7814 1-4 EEL = 24366.4444 VDWAALS = 52290.0804 EELEC = -485179.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 146374.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318209.4377 EKtot = 78081.6102 EPtot = -396291.0479 BOND = 1408.2691 ANGLE = 3699.2511 DIHED = 5388.7336 1-4 NB = 1765.0204 1-4 EEL = 24348.0294 VDWAALS = 52408.1649 EELEC = -485308.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 146375.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318208.0961 EKtot = 78004.3193 EPtot = -396212.4155 BOND = 1373.4635 ANGLE = 3814.9933 DIHED = 5351.8173 1-4 NB = 1776.4845 1-4 EEL = 24374.1650 VDWAALS = 51960.7708 EELEC = -484864.1099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 146376.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318208.4995 EKtot = 77838.3192 EPtot = -396046.8187 BOND = 1366.7827 ANGLE = 3749.3864 DIHED = 5419.9982 1-4 NB = 1802.4038 1-4 EEL = 24350.5632 VDWAALS = 52321.7179 EELEC = -485057.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 146377.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318207.9581 EKtot = 78137.0404 EPtot = -396344.9985 BOND = 1391.1709 ANGLE = 3757.8748 DIHED = 5430.5980 1-4 NB = 1788.8467 1-4 EEL = 24306.1406 VDWAALS = 52453.0471 EELEC = -485472.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 146378.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318209.5500 EKtot = 77922.2089 EPtot = -396131.7589 BOND = 1339.4331 ANGLE = 3734.1164 DIHED = 5365.9170 1-4 NB = 1831.4764 1-4 EEL = 24419.9281 VDWAALS = 52357.4511 EELEC = -485180.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 146379.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318211.1403 EKtot = 78380.2806 EPtot = -396591.4209 BOND = 1407.6662 ANGLE = 3714.4403 DIHED = 5378.3254 1-4 NB = 1773.3426 1-4 EEL = 24340.3808 VDWAALS = 52008.3458 EELEC = -485213.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 146380.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318210.0135 EKtot = 78172.5353 EPtot = -396382.5488 BOND = 1422.3619 ANGLE = 3667.7104 DIHED = 5384.8216 1-4 NB = 1759.7449 1-4 EEL = 24310.9162 VDWAALS = 52327.4237 EELEC = -485255.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 146381.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318209.3002 EKtot = 78080.0162 EPtot = -396289.3164 BOND = 1408.5114 ANGLE = 3749.2565 DIHED = 5401.5572 1-4 NB = 1786.0107 1-4 EEL = 24356.3467 VDWAALS = 52068.7795 EELEC = -485059.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 146382.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318210.9805 EKtot = 78274.1976 EPtot = -396485.1781 BOND = 1459.1796 ANGLE = 3627.2800 DIHED = 5347.9424 1-4 NB = 1815.3326 1-4 EEL = 24421.2929 VDWAALS = 52486.0047 EELEC = -485642.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 146383.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318210.2580 EKtot = 78064.7413 EPtot = -396274.9993 BOND = 1420.2359 ANGLE = 3668.4653 DIHED = 5355.8217 1-4 NB = 1785.5748 1-4 EEL = 24373.1299 VDWAALS = 51995.5497 EELEC = -484873.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 146384.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318211.0475 EKtot = 78075.9880 EPtot = -396287.0355 BOND = 1361.9193 ANGLE = 3682.3328 DIHED = 5354.7504 1-4 NB = 1793.2090 1-4 EEL = 24408.5686 VDWAALS = 52939.5715 EELEC = -485827.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 146385.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318209.2320 EKtot = 78288.5429 EPtot = -396497.7749 BOND = 1374.2563 ANGLE = 3702.2237 DIHED = 5424.0619 1-4 NB = 1808.3584 1-4 EEL = 24384.7774 VDWAALS = 52693.4931 EELEC = -485884.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 146386.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318209.6490 EKtot = 78003.6882 EPtot = -396213.3372 BOND = 1372.7791 ANGLE = 3676.4990 DIHED = 5392.5538 1-4 NB = 1802.0990 1-4 EEL = 24384.5185 VDWAALS = 52284.9415 EELEC = -485126.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 146387.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318211.2937 EKtot = 78210.2026 EPtot = -396421.4963 BOND = 1427.5979 ANGLE = 3670.2831 DIHED = 5360.4952 1-4 NB = 1803.8709 1-4 EEL = 24352.2183 VDWAALS = 52337.5417 EELEC = -485373.5032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 146388.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318210.5801 EKtot = 78038.1827 EPtot = -396248.7628 BOND = 1434.7687 ANGLE = 3726.2754 DIHED = 5372.6352 1-4 NB = 1788.3145 1-4 EEL = 24344.4318 VDWAALS = 52172.0261 EELEC = -485087.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 146389.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318209.8545 EKtot = 77994.7328 EPtot = -396204.5872 BOND = 1382.1475 ANGLE = 3732.1229 DIHED = 5354.8211 1-4 NB = 1802.5763 1-4 EEL = 24350.1236 VDWAALS = 52476.7504 EELEC = -485303.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 146390.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318210.5124 EKtot = 77939.7186 EPtot = -396150.2311 BOND = 1455.2555 ANGLE = 3772.2950 DIHED = 5382.8539 1-4 NB = 1778.6263 1-4 EEL = 24378.5775 VDWAALS = 52003.5486 EELEC = -484921.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 146391.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318210.7773 EKtot = 78203.0166 EPtot = -396413.7939 BOND = 1373.4559 ANGLE = 3715.1452 DIHED = 5378.6037 1-4 NB = 1757.3533 1-4 EEL = 24351.2066 VDWAALS = 52344.2644 EELEC = -485333.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 146392.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318210.9884 EKtot = 77787.8971 EPtot = -395998.8855 BOND = 1378.7101 ANGLE = 3732.9322 DIHED = 5357.3634 1-4 NB = 1789.1893 1-4 EEL = 24329.0079 VDWAALS = 52098.5523 EELEC = -484684.6407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 146393.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318209.3325 EKtot = 78035.9550 EPtot = -396245.2875 BOND = 1413.4478 ANGLE = 3685.0699 DIHED = 5344.2419 1-4 NB = 1751.6529 1-4 EEL = 24273.1538 VDWAALS = 52514.5902 EELEC = -485227.4440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 146394.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318209.8604 EKtot = 78089.0891 EPtot = -396298.9495 BOND = 1424.1424 ANGLE = 3714.0860 DIHED = 5366.8979 1-4 NB = 1770.5232 1-4 EEL = 24410.4837 VDWAALS = 52202.2609 EELEC = -485187.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 146395.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318209.5242 EKtot = 77959.2131 EPtot = -396168.7373 BOND = 1407.7711 ANGLE = 3726.3330 DIHED = 5348.9246 1-4 NB = 1794.5940 1-4 EEL = 24375.3254 VDWAALS = 52734.7762 EELEC = -485556.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 146396.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318211.0647 EKtot = 78270.1604 EPtot = -396481.2251 BOND = 1382.2665 ANGLE = 3712.7210 DIHED = 5375.8538 1-4 NB = 1805.0963 1-4 EEL = 24408.8661 VDWAALS = 52467.6007 EELEC = -485633.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 146397.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318209.8645 EKtot = 78114.2081 EPtot = -396324.0726 BOND = 1402.6559 ANGLE = 3739.6334 DIHED = 5347.3981 1-4 NB = 1786.8306 1-4 EEL = 24366.5043 VDWAALS = 52700.3302 EELEC = -485667.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6449E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 146398.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318210.6814 EKtot = 78298.1368 EPtot = -396508.8182 BOND = 1354.9894 ANGLE = 3786.4653 DIHED = 5362.3631 1-4 NB = 1781.4211 1-4 EEL = 24352.0768 VDWAALS = 52543.4036 EELEC = -485689.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 146399.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318209.8840 EKtot = 78084.6972 EPtot = -396294.5812 BOND = 1409.6987 ANGLE = 3785.8487 DIHED = 5334.9689 1-4 NB = 1777.9112 1-4 EEL = 24447.4904 VDWAALS = 52830.4559 EELEC = -485880.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 146400.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318210.1000 EKtot = 78023.3825 EPtot = -396233.4825 BOND = 1410.5053 ANGLE = 3615.7147 DIHED = 5389.8607 1-4 NB = 1809.3212 1-4 EEL = 24395.4996 VDWAALS = 52190.7169 EELEC = -485045.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 146401.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318210.2120 EKtot = 78042.1007 EPtot = -396252.3128 BOND = 1352.6833 ANGLE = 3780.1680 DIHED = 5409.7305 1-4 NB = 1764.2782 1-4 EEL = 24397.3203 VDWAALS = 51969.0714 EELEC = -484925.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 146402.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318211.1703 EKtot = 78107.8098 EPtot = -396318.9801 BOND = 1371.5074 ANGLE = 3706.3600 DIHED = 5356.0606 1-4 NB = 1782.7033 1-4 EEL = 24331.5677 VDWAALS = 52257.9279 EELEC = -485125.1068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 146403.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318210.1944 EKtot = 77871.0886 EPtot = -396081.2829 BOND = 1355.7448 ANGLE = 3738.0843 DIHED = 5330.2002 1-4 NB = 1803.4696 1-4 EEL = 24394.4873 VDWAALS = 52291.2046 EELEC = -484994.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 146404.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318210.6176 EKtot = 78065.0835 EPtot = -396275.7011 BOND = 1368.5858 ANGLE = 3812.4174 DIHED = 5357.0356 1-4 NB = 1778.5201 1-4 EEL = 24372.9231 VDWAALS = 52762.4348 EELEC = -485727.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 146405.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318210.5204 EKtot = 78213.9790 EPtot = -396424.4994 BOND = 1395.6774 ANGLE = 3781.0935 DIHED = 5389.9125 1-4 NB = 1784.3080 1-4 EEL = 24338.3250 VDWAALS = 52645.1862 EELEC = -485759.0020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 146406.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318210.1761 EKtot = 78059.8751 EPtot = -396270.0512 BOND = 1373.7958 ANGLE = 3749.1447 DIHED = 5417.8838 1-4 NB = 1812.7154 1-4 EEL = 24424.7728 VDWAALS = 52509.1772 EELEC = -485557.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 146407.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318209.9720 EKtot = 78338.4226 EPtot = -396548.3946 BOND = 1424.9710 ANGLE = 3708.3406 DIHED = 5337.3882 1-4 NB = 1779.4543 1-4 EEL = 24382.7792 VDWAALS = 52800.8468 EELEC = -485982.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 146408.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318209.0747 EKtot = 78188.7898 EPtot = -396397.8644 BOND = 1390.3082 ANGLE = 3732.2578 DIHED = 5373.9291 1-4 NB = 1749.3465 1-4 EEL = 24325.9115 VDWAALS = 51977.6821 EELEC = -484947.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 146409.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318210.0293 EKtot = 78295.0229 EPtot = -396505.0522 BOND = 1374.3678 ANGLE = 3702.3162 DIHED = 5409.9997 1-4 NB = 1745.4775 1-4 EEL = 24328.2760 VDWAALS = 52351.7051 EELEC = -485417.1944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 146410.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318209.2988 EKtot = 77938.6451 EPtot = -396147.9439 BOND = 1380.7107 ANGLE = 3703.3035 DIHED = 5363.0610 1-4 NB = 1785.2252 1-4 EEL = 24478.0647 VDWAALS = 52345.4447 EELEC = -485203.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 146411.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318211.4525 EKtot = 78022.2368 EPtot = -396233.6893 BOND = 1408.5455 ANGLE = 3709.5058 DIHED = 5364.0597 1-4 NB = 1764.6488 1-4 EEL = 24381.8492 VDWAALS = 52163.2673 EELEC = -485025.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 146412.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318210.2465 EKtot = 78145.2971 EPtot = -396355.5436 BOND = 1390.6382 ANGLE = 3683.1591 DIHED = 5398.8687 1-4 NB = 1768.2126 1-4 EEL = 24388.8153 VDWAALS = 52921.4484 EELEC = -485906.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 146413.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318210.3441 EKtot = 77955.4446 EPtot = -396165.7887 BOND = 1349.4489 ANGLE = 3706.2207 DIHED = 5382.8832 1-4 NB = 1767.3229 1-4 EEL = 24378.5469 VDWAALS = 52233.7388 EELEC = -484983.9501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 146414.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318210.2657 EKtot = 78054.6651 EPtot = -396264.9308 BOND = 1373.4384 ANGLE = 3732.8736 DIHED = 5373.1378 1-4 NB = 1813.1239 1-4 EEL = 24402.1956 VDWAALS = 52241.4121 EELEC = -485201.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 146415.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318210.5435 EKtot = 78293.5084 EPtot = -396504.0519 BOND = 1466.4907 ANGLE = 3707.2631 DIHED = 5347.7069 1-4 NB = 1764.1433 1-4 EEL = 24440.8914 VDWAALS = 52757.0466 EELEC = -485987.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 146416.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318210.0348 EKtot = 78234.1801 EPtot = -396444.2149 BOND = 1391.7267 ANGLE = 3816.8685 DIHED = 5398.6504 1-4 NB = 1787.1263 1-4 EEL = 24403.3155 VDWAALS = 52198.3786 EELEC = -485440.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 146417.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318211.2986 EKtot = 78253.4839 EPtot = -396464.7825 BOND = 1385.5317 ANGLE = 3696.0237 DIHED = 5384.2285 1-4 NB = 1793.7095 1-4 EEL = 24294.5749 VDWAALS = 52124.1623 EELEC = -485143.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 146418.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318211.0734 EKtot = 77947.6352 EPtot = -396158.7086 BOND = 1303.6754 ANGLE = 3733.2404 DIHED = 5342.9979 1-4 NB = 1831.4147 1-4 EEL = 24461.0078 VDWAALS = 52479.2180 EELEC = -485310.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 146419.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318209.6818 EKtot = 78027.7108 EPtot = -396237.3926 BOND = 1460.9982 ANGLE = 3688.7998 DIHED = 5387.0017 1-4 NB = 1794.1320 1-4 EEL = 24354.1693 VDWAALS = 52444.9422 EELEC = -485367.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 146420.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318209.1032 EKtot = 78003.4691 EPtot = -396212.5723 BOND = 1383.3179 ANGLE = 3751.9365 DIHED = 5401.1973 1-4 NB = 1778.8876 1-4 EEL = 24340.1569 VDWAALS = 52863.9982 EELEC = -485732.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 146421.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318209.6918 EKtot = 78261.8051 EPtot = -396471.4970 BOND = 1409.9043 ANGLE = 3805.3754 DIHED = 5368.5264 1-4 NB = 1786.7927 1-4 EEL = 24353.6664 VDWAALS = 52573.8073 EELEC = -485769.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 146422.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318209.9510 EKtot = 78193.2799 EPtot = -396403.2309 BOND = 1370.9464 ANGLE = 3668.5879 DIHED = 5398.2730 1-4 NB = 1810.3429 1-4 EEL = 24437.8085 VDWAALS = 52058.8054 EELEC = -485147.9950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 146423.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318208.4879 EKtot = 77962.6855 EPtot = -396171.1734 BOND = 1442.9427 ANGLE = 3833.5090 DIHED = 5431.4979 1-4 NB = 1747.0911 1-4 EEL = 24341.7906 VDWAALS = 53186.3333 EELEC = -486154.3381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 146424.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318208.9334 EKtot = 78170.3097 EPtot = -396379.2431 BOND = 1394.1926 ANGLE = 3748.7989 DIHED = 5382.0714 1-4 NB = 1798.6054 1-4 EEL = 24335.3907 VDWAALS = 53039.0289 EELEC = -486077.3311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 146425.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318210.7811 EKtot = 78170.7404 EPtot = -396381.5215 BOND = 1334.4837 ANGLE = 3779.9794 DIHED = 5391.3631 1-4 NB = 1814.7183 1-4 EEL = 24411.4783 VDWAALS = 51988.4377 EELEC = -485101.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 146426.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318210.6675 EKtot = 78316.5797 EPtot = -396527.2472 BOND = 1399.3294 ANGLE = 3696.6065 DIHED = 5396.4115 1-4 NB = 1784.8320 1-4 EEL = 24408.0183 VDWAALS = 53079.8352 EELEC = -486292.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 146427.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318210.2399 EKtot = 78379.5901 EPtot = -396589.8300 BOND = 1377.1599 ANGLE = 3725.4739 DIHED = 5390.5525 1-4 NB = 1797.8820 1-4 EEL = 24331.0414 VDWAALS = 52558.7201 EELEC = -485770.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 146428.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318208.3631 EKtot = 78019.4654 EPtot = -396227.8286 BOND = 1408.9050 ANGLE = 3744.1211 DIHED = 5379.2070 1-4 NB = 1798.2157 1-4 EEL = 24398.0131 VDWAALS = 52213.7984 EELEC = -485170.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 146429.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318208.8233 EKtot = 78032.7591 EPtot = -396241.5824 BOND = 1377.9861 ANGLE = 3807.7529 DIHED = 5375.3049 1-4 NB = 1776.4174 1-4 EEL = 24365.1673 VDWAALS = 52209.9162 EELEC = -485154.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 146430.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318210.8186 EKtot = 78097.7056 EPtot = -396308.5242 BOND = 1418.6703 ANGLE = 3792.3141 DIHED = 5405.8234 1-4 NB = 1745.5067 1-4 EEL = 24322.9925 VDWAALS = 52853.1949 EELEC = -485847.0261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 146431.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318209.4600 EKtot = 78157.4373 EPtot = -396366.8973 BOND = 1427.8380 ANGLE = 3708.8217 DIHED = 5375.6888 1-4 NB = 1781.5640 1-4 EEL = 24396.6953 VDWAALS = 52442.1368 EELEC = -485499.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 146432.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318209.7179 EKtot = 77913.0526 EPtot = -396122.7704 BOND = 1372.7555 ANGLE = 3771.9024 DIHED = 5353.2683 1-4 NB = 1798.2781 1-4 EEL = 24397.1760 VDWAALS = 52983.3101 EELEC = -485799.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 146433.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318210.4931 EKtot = 78006.0026 EPtot = -396216.4957 BOND = 1387.6037 ANGLE = 3757.6454 DIHED = 5374.1118 1-4 NB = 1796.9544 1-4 EEL = 24422.9228 VDWAALS = 52715.4109 EELEC = -485671.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 146434.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318207.5158 EKtot = 77849.7401 EPtot = -396057.2559 BOND = 1390.3742 ANGLE = 3763.2959 DIHED = 5400.0193 1-4 NB = 1810.7076 1-4 EEL = 24405.4666 VDWAALS = 52091.9963 EELEC = -484919.1158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3272E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 146435.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318208.7042 EKtot = 78111.1740 EPtot = -396319.8781 BOND = 1430.5411 ANGLE = 3701.5221 DIHED = 5413.5488 1-4 NB = 1779.7312 1-4 EEL = 24411.2608 VDWAALS = 52319.2233 EELEC = -485375.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 146436.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318209.4195 EKtot = 78267.0222 EPtot = -396476.4418 BOND = 1387.5179 ANGLE = 3747.8053 DIHED = 5380.7229 1-4 NB = 1810.9677 1-4 EEL = 24357.3709 VDWAALS = 52531.1070 EELEC = -485691.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 146437.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318209.7745 EKtot = 78045.3531 EPtot = -396255.1277 BOND = 1471.4785 ANGLE = 3703.5951 DIHED = 5405.3092 1-4 NB = 1790.5460 1-4 EEL = 24327.6871 VDWAALS = 52864.9225 EELEC = -485818.6661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 146438.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318208.9896 EKtot = 78028.6494 EPtot = -396237.6390 BOND = 1404.6536 ANGLE = 3765.1506 DIHED = 5424.5120 1-4 NB = 1770.5567 1-4 EEL = 24400.0068 VDWAALS = 52381.6711 EELEC = -485384.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 146439.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318209.9240 EKtot = 78220.9517 EPtot = -396430.8756 BOND = 1381.2995 ANGLE = 3875.2378 DIHED = 5414.6573 1-4 NB = 1803.2558 1-4 EEL = 24359.7083 VDWAALS = 53097.8736 EELEC = -486362.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 146440.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318208.5573 EKtot = 77865.3733 EPtot = -396073.9306 BOND = 1419.7874 ANGLE = 3874.7099 DIHED = 5413.0981 1-4 NB = 1776.1176 1-4 EEL = 24430.0373 VDWAALS = 53149.3493 EELEC = -486137.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 146441.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318207.0757 EKtot = 77977.3431 EPtot = -396184.4188 BOND = 1426.0637 ANGLE = 3785.9813 DIHED = 5379.3676 1-4 NB = 1790.7416 1-4 EEL = 24359.8480 VDWAALS = 52472.1005 EELEC = -485398.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 146442.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318208.8120 EKtot = 77960.8520 EPtot = -396169.6640 BOND = 1387.9436 ANGLE = 3837.2043 DIHED = 5372.0279 1-4 NB = 1799.0482 1-4 EEL = 24418.7347 VDWAALS = 52403.7370 EELEC = -485388.3597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 146443.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318208.5047 EKtot = 77966.4020 EPtot = -396174.9067 BOND = 1388.6473 ANGLE = 3738.1033 DIHED = 5385.7693 1-4 NB = 1775.0173 1-4 EEL = 24359.0832 VDWAALS = 51819.5718 EELEC = -484641.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 146444.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318210.8493 EKtot = 77927.9830 EPtot = -396138.8322 BOND = 1408.5203 ANGLE = 3733.4271 DIHED = 5397.9556 1-4 NB = 1790.0245 1-4 EEL = 24345.1407 VDWAALS = 52390.5147 EELEC = -485204.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 146445.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318210.3949 EKtot = 77975.9397 EPtot = -396186.3346 BOND = 1467.2779 ANGLE = 3647.0486 DIHED = 5400.2576 1-4 NB = 1777.6906 1-4 EEL = 24325.3519 VDWAALS = 52025.5866 EELEC = -484829.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 146446.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318209.6904 EKtot = 78075.0576 EPtot = -396284.7480 BOND = 1406.5168 ANGLE = 3779.9846 DIHED = 5370.8350 1-4 NB = 1764.5632 1-4 EEL = 24396.3301 VDWAALS = 52768.4815 EELEC = -485771.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 146447.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318210.4318 EKtot = 77980.9212 EPtot = -396191.3530 BOND = 1367.0213 ANGLE = 3768.3432 DIHED = 5377.0173 1-4 NB = 1784.0961 1-4 EEL = 24341.7444 VDWAALS = 51810.4507 EELEC = -484640.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 146448.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318210.4932 EKtot = 77881.6945 EPtot = -396092.1876 BOND = 1443.9801 ANGLE = 3799.2162 DIHED = 5390.1709 1-4 NB = 1782.3398 1-4 EEL = 24350.1180 VDWAALS = 52425.8390 EELEC = -485283.8516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 146449.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318209.6995 EKtot = 78127.8954 EPtot = -396337.5949 BOND = 1362.0017 ANGLE = 3722.7786 DIHED = 5341.4143 1-4 NB = 1810.8856 1-4 EEL = 24401.4222 VDWAALS = 52493.4613 EELEC = -485469.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 146450.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318210.9675 EKtot = 78006.3418 EPtot = -396217.3093 BOND = 1363.7881 ANGLE = 3762.9759 DIHED = 5374.0555 1-4 NB = 1780.4965 1-4 EEL = 24364.6580 VDWAALS = 52028.3959 EELEC = -484891.6793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 146451.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318210.3663 EKtot = 78429.0607 EPtot = -396639.4270 BOND = 1394.2201 ANGLE = 3792.8069 DIHED = 5386.1018 1-4 NB = 1763.9243 1-4 EEL = 24358.3164 VDWAALS = 52993.0837 EELEC = -486327.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 146452.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318210.9480 EKtot = 78404.6360 EPtot = -396615.5840 BOND = 1345.9767 ANGLE = 3773.5283 DIHED = 5379.9463 1-4 NB = 1798.6477 1-4 EEL = 24368.8864 VDWAALS = 52422.1550 EELEC = -485704.7244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 146453.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318210.6482 EKtot = 78203.2374 EPtot = -396413.8856 BOND = 1407.7978 ANGLE = 3753.1049 DIHED = 5361.7790 1-4 NB = 1792.1845 1-4 EEL = 24407.5325 VDWAALS = 52704.1571 EELEC = -485840.4414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 146454.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318212.1580 EKtot = 78467.1703 EPtot = -396679.3283 BOND = 1377.8519 ANGLE = 3758.0699 DIHED = 5384.4053 1-4 NB = 1798.6905 1-4 EEL = 24445.6791 VDWAALS = 52398.5343 EELEC = -485842.5593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 146455.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318209.6740 EKtot = 78044.8696 EPtot = -396254.5435 BOND = 1403.8500 ANGLE = 3830.7804 DIHED = 5366.6275 1-4 NB = 1798.6455 1-4 EEL = 24327.0485 VDWAALS = 52460.3582 EELEC = -485441.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 146456.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318210.9557 EKtot = 78178.4239 EPtot = -396389.3797 BOND = 1457.4173 ANGLE = 3762.4876 DIHED = 5356.4240 1-4 NB = 1774.4100 1-4 EEL = 24382.1658 VDWAALS = 52344.5664 EELEC = -485466.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 146457.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318209.1279 EKtot = 78188.2315 EPtot = -396397.3594 BOND = 1439.5763 ANGLE = 3738.5588 DIHED = 5378.0764 1-4 NB = 1803.3864 1-4 EEL = 24381.8184 VDWAALS = 52653.6633 EELEC = -485792.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 146458.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318210.6380 EKtot = 78372.4035 EPtot = -396583.0416 BOND = 1434.3859 ANGLE = 3730.1338 DIHED = 5381.9413 1-4 NB = 1793.0484 1-4 EEL = 24349.9063 VDWAALS = 52589.1480 EELEC = -485861.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 146459.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318210.8281 EKtot = 78198.7935 EPtot = -396409.6216 BOND = 1451.8853 ANGLE = 3778.6718 DIHED = 5383.4800 1-4 NB = 1783.8852 1-4 EEL = 24330.1824 VDWAALS = 52433.8219 EELEC = -485571.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 146460.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318211.7553 EKtot = 78233.1736 EPtot = -396444.9288 BOND = 1391.1449 ANGLE = 3713.8136 DIHED = 5404.0134 1-4 NB = 1782.9792 1-4 EEL = 24368.7145 VDWAALS = 52971.4812 EELEC = -486077.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 146461.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318210.3907 EKtot = 78076.6296 EPtot = -396287.0203 BOND = 1446.0594 ANGLE = 3697.1248 DIHED = 5408.7471 1-4 NB = 1794.4697 1-4 EEL = 24395.7979 VDWAALS = 52842.2680 EELEC = -485871.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 146462.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318209.9113 EKtot = 78069.0125 EPtot = -396278.9237 BOND = 1439.7847 ANGLE = 3734.4616 DIHED = 5370.2176 1-4 NB = 1815.7130 1-4 EEL = 24380.7493 VDWAALS = 52669.5245 EELEC = -485689.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 146463.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318209.8430 EKtot = 78031.9261 EPtot = -396241.7691 BOND = 1393.6997 ANGLE = 3710.5772 DIHED = 5405.4876 1-4 NB = 1807.6987 1-4 EEL = 24384.4602 VDWAALS = 52529.4249 EELEC = -485473.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 146464.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318210.8422 EKtot = 78339.8193 EPtot = -396550.6615 BOND = 1426.6785 ANGLE = 3649.4861 DIHED = 5368.9604 1-4 NB = 1789.2977 1-4 EEL = 24409.4096 VDWAALS = 52597.0006 EELEC = -485791.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 146465.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318208.6502 EKtot = 77788.2865 EPtot = -395996.9366 BOND = 1447.7801 ANGLE = 3792.1197 DIHED = 5407.0102 1-4 NB = 1799.4694 1-4 EEL = 24384.4631 VDWAALS = 52505.3657 EELEC = -485333.1448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 146466.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318211.8714 EKtot = 78212.4598 EPtot = -396424.3312 BOND = 1374.2103 ANGLE = 3730.5771 DIHED = 5392.2646 1-4 NB = 1808.9987 1-4 EEL = 24422.0299 VDWAALS = 52922.3630 EELEC = -486074.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 146467.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318209.7473 EKtot = 78113.0764 EPtot = -396322.8237 BOND = 1411.2207 ANGLE = 3758.8702 DIHED = 5378.4702 1-4 NB = 1795.5097 1-4 EEL = 24370.4128 VDWAALS = 52468.9629 EELEC = -485506.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 146468.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318208.9774 EKtot = 78102.5758 EPtot = -396311.5532 BOND = 1414.3562 ANGLE = 3709.7552 DIHED = 5343.6123 1-4 NB = 1804.1729 1-4 EEL = 24368.6909 VDWAALS = 52376.2079 EELEC = -485328.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 146469.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318210.5622 EKtot = 77912.8262 EPtot = -396123.3884 BOND = 1396.4878 ANGLE = 3720.9997 DIHED = 5415.1714 1-4 NB = 1793.9592 1-4 EEL = 24389.9332 VDWAALS = 52398.1652 EELEC = -485238.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 146470.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318210.9264 EKtot = 78023.3790 EPtot = -396234.3054 BOND = 1397.8752 ANGLE = 3648.6090 DIHED = 5397.4105 1-4 NB = 1789.8517 1-4 EEL = 24325.6111 VDWAALS = 53027.3255 EELEC = -485820.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 146471.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318208.6432 EKtot = 78179.3084 EPtot = -396387.9516 BOND = 1371.0775 ANGLE = 3736.3124 DIHED = 5354.8394 1-4 NB = 1824.0260 1-4 EEL = 24387.2040 VDWAALS = 52692.8089 EELEC = -485754.2198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 146472.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318209.8247 EKtot = 78245.7987 EPtot = -396455.6234 BOND = 1416.5952 ANGLE = 3720.1976 DIHED = 5351.4370 1-4 NB = 1782.3700 1-4 EEL = 24438.6294 VDWAALS = 52445.3440 EELEC = -485610.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 146473.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318210.4061 EKtot = 78005.9577 EPtot = -396216.3638 BOND = 1354.2921 ANGLE = 3700.9295 DIHED = 5409.8151 1-4 NB = 1809.2902 1-4 EEL = 24415.5356 VDWAALS = 52608.6789 EELEC = -485514.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 146474.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318209.3989 EKtot = 78123.6351 EPtot = -396333.0341 BOND = 1398.1750 ANGLE = 3769.3374 DIHED = 5393.8772 1-4 NB = 1781.6246 1-4 EEL = 24379.1840 VDWAALS = 52038.7684 EELEC = -485094.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 146475.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318208.9848 EKtot = 77766.3039 EPtot = -395975.2887 BOND = 1404.9721 ANGLE = 3788.6293 DIHED = 5372.6745 1-4 NB = 1767.8980 1-4 EEL = 24376.6399 VDWAALS = 52237.9942 EELEC = -484924.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1621E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 146476.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318209.8702 EKtot = 77806.6860 EPtot = -396016.5562 BOND = 1395.8547 ANGLE = 3769.5347 DIHED = 5389.9261 1-4 NB = 1813.4334 1-4 EEL = 24379.5903 VDWAALS = 52182.7091 EELEC = -484947.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 146477.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318209.2149 EKtot = 78255.2141 EPtot = -396464.4290 BOND = 1410.2769 ANGLE = 3727.5027 DIHED = 5397.3260 1-4 NB = 1829.4918 1-4 EEL = 24340.1369 VDWAALS = 52425.4072 EELEC = -485594.5705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 146478.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318208.8910 EKtot = 78146.7651 EPtot = -396355.6561 BOND = 1442.1724 ANGLE = 3707.2690 DIHED = 5370.0435 1-4 NB = 1782.7530 1-4 EEL = 24297.2048 VDWAALS = 52322.5895 EELEC = -485277.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 146479.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318210.7342 EKtot = 78149.6381 EPtot = -396360.3723 BOND = 1370.6173 ANGLE = 3613.7424 DIHED = 5361.1033 1-4 NB = 1797.9400 1-4 EEL = 24368.0489 VDWAALS = 52689.8840 EELEC = -485561.7082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 146480.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318210.9207 EKtot = 78117.3053 EPtot = -396328.2260 BOND = 1352.7375 ANGLE = 3665.2243 DIHED = 5395.0677 1-4 NB = 1775.7595 1-4 EEL = 24387.7976 VDWAALS = 52430.0423 EELEC = -485334.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6481E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 146481.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318209.8123 EKtot = 77983.3088 EPtot = -396193.1211 BOND = 1463.1966 ANGLE = 3623.6619 DIHED = 5400.7749 1-4 NB = 1766.2929 1-4 EEL = 24356.5479 VDWAALS = 53011.0380 EELEC = -485814.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 146482.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318210.4854 EKtot = 78283.8640 EPtot = -396494.3493 BOND = 1372.0025 ANGLE = 3719.3879 DIHED = 5359.5645 1-4 NB = 1749.7409 1-4 EEL = 24389.4356 VDWAALS = 52555.3485 EELEC = -485639.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 146483.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318209.8806 EKtot = 78408.8760 EPtot = -396618.7565 BOND = 1405.7108 ANGLE = 3760.3680 DIHED = 5389.5678 1-4 NB = 1775.1682 1-4 EEL = 24358.1131 VDWAALS = 52935.2519 EELEC = -486242.9363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 146484.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318209.3867 EKtot = 78156.9305 EPtot = -396366.3172 BOND = 1425.2285 ANGLE = 3750.2132 DIHED = 5401.4702 1-4 NB = 1754.4562 1-4 EEL = 24318.7908 VDWAALS = 52731.7773 EELEC = -485748.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 146485.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318208.8505 EKtot = 78103.9340 EPtot = -396312.7846 BOND = 1396.8341 ANGLE = 3719.5549 DIHED = 5376.9852 1-4 NB = 1794.1601 1-4 EEL = 24447.1466 VDWAALS = 52145.9046 EELEC = -485193.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 146486.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318210.9562 EKtot = 78219.5200 EPtot = -396430.4761 BOND = 1429.7907 ANGLE = 3654.1651 DIHED = 5382.2162 1-4 NB = 1784.0307 1-4 EEL = 24407.3949 VDWAALS = 52424.7191 EELEC = -485512.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3663E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 146487.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318209.0393 EKtot = 78144.3208 EPtot = -396353.3601 BOND = 1399.3153 ANGLE = 3770.1521 DIHED = 5391.4444 1-4 NB = 1769.8131 1-4 EEL = 24317.4740 VDWAALS = 52224.6831 EELEC = -485226.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 146488.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318209.6454 EKtot = 78237.0416 EPtot = -396446.6870 BOND = 1400.6359 ANGLE = 3717.9593 DIHED = 5348.0123 1-4 NB = 1807.1978 1-4 EEL = 24394.2822 VDWAALS = 52696.3757 EELEC = -485811.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 146489.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318211.0710 EKtot = 78327.1294 EPtot = -396538.2004 BOND = 1366.9564 ANGLE = 3706.7365 DIHED = 5414.5392 1-4 NB = 1793.4765 1-4 EEL = 24347.4882 VDWAALS = 52424.4870 EELEC = -485591.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 146490.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -318208.7556 EKtot = 77699.9311 EPtot = -395908.6867 BOND = 1391.1852 ANGLE = 3795.2470 DIHED = 5406.9350 1-4 NB = 1783.4403 1-4 EEL = 24319.4956 VDWAALS = 52079.7703 EELEC = -484684.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 146491.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318210.5663 EKtot = 78112.8052 EPtot = -396323.3715 BOND = 1394.3748 ANGLE = 3716.9870 DIHED = 5331.3717 1-4 NB = 1769.0311 1-4 EEL = 24310.9971 VDWAALS = 52280.1727 EELEC = -485126.3058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 146492.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318210.9963 EKtot = 78096.7125 EPtot = -396307.7088 BOND = 1330.6667 ANGLE = 3759.6556 DIHED = 5332.9922 1-4 NB = 1799.2612 1-4 EEL = 24350.2497 VDWAALS = 52604.3743 EELEC = -485484.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 146493.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318209.8657 EKtot = 78286.5389 EPtot = -396496.4046 BOND = 1426.2395 ANGLE = 3625.4885 DIHED = 5336.9960 1-4 NB = 1796.4688 1-4 EEL = 24306.6344 VDWAALS = 52853.6803 EELEC = -485841.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 146494.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318210.5740 EKtot = 78034.9310 EPtot = -396245.5050 BOND = 1386.8032 ANGLE = 3754.5274 DIHED = 5347.8607 1-4 NB = 1798.1824 1-4 EEL = 24401.9797 VDWAALS = 52433.5704 EELEC = -485368.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 146495.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318210.8681 EKtot = 78138.9390 EPtot = -396349.8071 BOND = 1368.9783 ANGLE = 3677.1422 DIHED = 5373.7997 1-4 NB = 1804.5006 1-4 EEL = 24397.6189 VDWAALS = 52473.1293 EELEC = -485444.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 146496.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318208.7247 EKtot = 78034.4695 EPtot = -396243.1942 BOND = 1409.8288 ANGLE = 3720.7706 DIHED = 5369.4352 1-4 NB = 1779.1568 1-4 EEL = 24391.8852 VDWAALS = 52373.8476 EELEC = -485288.1183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 146497.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318208.9945 EKtot = 78023.6626 EPtot = -396232.6570 BOND = 1427.0223 ANGLE = 3685.3840 DIHED = 5339.1198 1-4 NB = 1762.5258 1-4 EEL = 24353.8688 VDWAALS = 52683.7749 EELEC = -485484.3526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 146498.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318209.5038 EKtot = 78090.6100 EPtot = -396300.1138 BOND = 1364.0748 ANGLE = 3668.2137 DIHED = 5367.9062 1-4 NB = 1799.1240 1-4 EEL = 24372.2818 VDWAALS = 52757.7099 EELEC = -485629.4242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 146499.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318208.9538 EKtot = 77756.0410 EPtot = -395964.9949 BOND = 1431.4023 ANGLE = 3787.2719 DIHED = 5364.4645 1-4 NB = 1746.9359 1-4 EEL = 24295.4232 VDWAALS = 51830.0935 EELEC = -484420.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 146500.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318209.5927 EKtot = 78032.2545 EPtot = -396241.8472 BOND = 1422.4772 ANGLE = 3756.9716 DIHED = 5398.2029 1-4 NB = 1769.5082 1-4 EEL = 24281.8333 VDWAALS = 52128.7702 EELEC = -484999.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 146501.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318209.1369 EKtot = 77819.0095 EPtot = -396028.1464 BOND = 1414.0332 ANGLE = 3738.3281 DIHED = 5371.7220 1-4 NB = 1750.7770 1-4 EEL = 24385.6418 VDWAALS = 52752.9210 EELEC = -485441.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 146502.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318208.4362 EKtot = 78007.8718 EPtot = -396216.3080 BOND = 1395.4304 ANGLE = 3783.5017 DIHED = 5408.0927 1-4 NB = 1792.7617 1-4 EEL = 24404.6423 VDWAALS = 52370.3775 EELEC = -485371.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 146503.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318210.5210 EKtot = 78339.7775 EPtot = -396550.2985 BOND = 1374.6839 ANGLE = 3741.5378 DIHED = 5374.0181 1-4 NB = 1766.8616 1-4 EEL = 24454.1475 VDWAALS = 52002.3131 EELEC = -485263.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 146504.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318210.3146 EKtot = 78106.1706 EPtot = -396316.4851 BOND = 1341.7385 ANGLE = 3678.7988 DIHED = 5360.8706 1-4 NB = 1777.0516 1-4 EEL = 24370.0065 VDWAALS = 52606.0075 EELEC = -485450.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 146505.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318208.5106 EKtot = 78119.1680 EPtot = -396327.6787 BOND = 1331.8639 ANGLE = 3714.5504 DIHED = 5371.9559 1-4 NB = 1792.0844 1-4 EEL = 24342.2456 VDWAALS = 52789.0617 EELEC = -485669.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6659E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 146506.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318209.0802 EKtot = 77820.0838 EPtot = -396029.1640 BOND = 1360.1565 ANGLE = 3719.9000 DIHED = 5375.5410 1-4 NB = 1779.0651 1-4 EEL = 24383.1514 VDWAALS = 52587.1152 EELEC = -485234.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 146507.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318209.9687 EKtot = 78519.0357 EPtot = -396729.0044 BOND = 1354.8815 ANGLE = 3672.9283 DIHED = 5438.9021 1-4 NB = 1769.7610 1-4 EEL = 24418.3598 VDWAALS = 52716.2899 EELEC = -486100.1269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 146508.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318209.8346 EKtot = 77900.7289 EPtot = -396110.5635 BOND = 1427.5576 ANGLE = 3670.3087 DIHED = 5427.9368 1-4 NB = 1776.8874 1-4 EEL = 24329.3006 VDWAALS = 52542.5207 EELEC = -485285.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 146509.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318208.8497 EKtot = 77711.3746 EPtot = -395920.2242 BOND = 1425.3497 ANGLE = 3710.9614 DIHED = 5374.3339 1-4 NB = 1761.9266 1-4 EEL = 24340.9407 VDWAALS = 51698.1427 EELEC = -484231.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 146510.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318210.2665 EKtot = 78165.4587 EPtot = -396375.7252 BOND = 1353.0201 ANGLE = 3729.9735 DIHED = 5410.4637 1-4 NB = 1785.9322 1-4 EEL = 24351.6207 VDWAALS = 52823.8974 EELEC = -485830.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 146511.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318210.8083 EKtot = 78235.0280 EPtot = -396445.8363 BOND = 1384.7285 ANGLE = 3635.0881 DIHED = 5407.0788 1-4 NB = 1791.7392 1-4 EEL = 24358.1229 VDWAALS = 52754.3241 EELEC = -485776.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 146512.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318210.0635 EKtot = 78250.1849 EPtot = -396460.2484 BOND = 1391.2480 ANGLE = 3738.9125 DIHED = 5371.2442 1-4 NB = 1799.7532 1-4 EEL = 24397.6680 VDWAALS = 52013.3074 EELEC = -485172.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 146513.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318208.1092 EKtot = 78006.7939 EPtot = -396214.9031 BOND = 1385.5278 ANGLE = 3686.9131 DIHED = 5382.9573 1-4 NB = 1793.8417 1-4 EEL = 24339.8484 VDWAALS = 52462.9303 EELEC = -485266.9217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 146514.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318209.7912 EKtot = 78170.5536 EPtot = -396380.3448 BOND = 1327.5697 ANGLE = 3725.7703 DIHED = 5356.4123 1-4 NB = 1798.7841 1-4 EEL = 24366.5845 VDWAALS = 52189.4936 EELEC = -485144.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 146515.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318207.7556 EKtot = 78031.9984 EPtot = -396239.7540 BOND = 1441.5405 ANGLE = 3658.3969 DIHED = 5377.6014 1-4 NB = 1734.4523 1-4 EEL = 24376.9071 VDWAALS = 52375.3603 EELEC = -485204.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 146516.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318209.6653 EKtot = 77935.7216 EPtot = -396145.3868 BOND = 1413.2530 ANGLE = 3773.5507 DIHED = 5401.3792 1-4 NB = 1763.3466 1-4 EEL = 24316.7729 VDWAALS = 52367.3613 EELEC = -485181.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 146517.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318209.0454 EKtot = 78106.4307 EPtot = -396315.4761 BOND = 1368.1314 ANGLE = 3668.0130 DIHED = 5397.2704 1-4 NB = 1763.2634 1-4 EEL = 24401.6061 VDWAALS = 52619.3828 EELEC = -485533.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3452E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 146518.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318210.0175 EKtot = 77955.7427 EPtot = -396165.7602 BOND = 1351.3013 ANGLE = 3752.6564 DIHED = 5355.2093 1-4 NB = 1800.1473 1-4 EEL = 24426.7267 VDWAALS = 52990.4487 EELEC = -485842.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 146519.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -318208.6563 EKtot = 77613.6866 EPtot = -395822.3429 BOND = 1337.9837 ANGLE = 3804.0756 DIHED = 5389.5458 1-4 NB = 1779.8878 1-4 EEL = 24377.3321 VDWAALS = 52059.7442 EELEC = -484570.9120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 146520.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318209.8285 EKtot = 78313.8565 EPtot = -396523.6850 BOND = 1387.5353 ANGLE = 3701.4558 DIHED = 5411.9185 1-4 NB = 1788.0508 1-4 EEL = 24389.1265 VDWAALS = 52250.0056 EELEC = -485451.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 146521.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318210.9171 EKtot = 77858.8493 EPtot = -396069.7665 BOND = 1384.3330 ANGLE = 3632.4477 DIHED = 5388.4682 1-4 NB = 1766.2101 1-4 EEL = 24344.7432 VDWAALS = 52412.5651 EELEC = -484998.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 146522.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318209.6445 EKtot = 78261.0656 EPtot = -396470.7101 BOND = 1374.6301 ANGLE = 3721.7071 DIHED = 5391.8404 1-4 NB = 1777.3956 1-4 EEL = 24424.1573 VDWAALS = 52873.4085 EELEC = -486033.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 146523.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318209.1383 EKtot = 78035.8020 EPtot = -396244.9403 BOND = 1352.7773 ANGLE = 3742.5793 DIHED = 5362.7518 1-4 NB = 1794.2612 1-4 EEL = 24331.3927 VDWAALS = 52786.8867 EELEC = -485615.5893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 146524.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318209.1738 EKtot = 78050.3698 EPtot = -396259.5436 BOND = 1403.5956 ANGLE = 3756.7132 DIHED = 5397.4029 1-4 NB = 1760.4518 1-4 EEL = 24296.1419 VDWAALS = 52624.1985 EELEC = -485498.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 146525.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318209.0706 EKtot = 77981.2353 EPtot = -396190.3059 BOND = 1425.0932 ANGLE = 3721.4646 DIHED = 5420.1641 1-4 NB = 1804.7739 1-4 EEL = 24359.9297 VDWAALS = 52645.8221 EELEC = -485567.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 146526.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318209.3534 EKtot = 78286.2230 EPtot = -396495.5764 BOND = 1367.6838 ANGLE = 3711.1371 DIHED = 5396.4859 1-4 NB = 1799.1835 1-4 EEL = 24369.6474 VDWAALS = 52483.8768 EELEC = -485623.5909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 146527.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318208.4267 EKtot = 77897.3982 EPtot = -396105.8249 BOND = 1382.4626 ANGLE = 3758.1568 DIHED = 5366.3770 1-4 NB = 1770.3744 1-4 EEL = 24345.8880 VDWAALS = 52215.3238 EELEC = -484944.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 146528.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318209.0567 EKtot = 78184.0436 EPtot = -396393.1003 BOND = 1371.7544 ANGLE = 3676.5230 DIHED = 5353.1143 1-4 NB = 1769.9803 1-4 EEL = 24319.8060 VDWAALS = 52054.2666 EELEC = -484938.5447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 146529.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318209.8194 EKtot = 78009.5399 EPtot = -396219.3593 BOND = 1389.9483 ANGLE = 3687.6615 DIHED = 5432.8164 1-4 NB = 1748.2358 1-4 EEL = 24344.6832 VDWAALS = 52757.2504 EELEC = -485579.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 146530.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318209.4928 EKtot = 78035.7471 EPtot = -396245.2399 BOND = 1373.2298 ANGLE = 3681.3150 DIHED = 5398.4709 1-4 NB = 1784.7951 1-4 EEL = 24395.2112 VDWAALS = 52825.0723 EELEC = -485703.3343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 146531.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318211.5785 EKtot = 78248.4766 EPtot = -396460.0551 BOND = 1373.0614 ANGLE = 3784.9198 DIHED = 5398.3394 1-4 NB = 1775.4020 1-4 EEL = 24372.3186 VDWAALS = 52431.8455 EELEC = -485595.9418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 146532.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318208.4224 EKtot = 77724.3183 EPtot = -395932.7407 BOND = 1421.7964 ANGLE = 3759.5438 DIHED = 5418.9905 1-4 NB = 1797.5139 1-4 EEL = 24334.4170 VDWAALS = 52505.5932 EELEC = -485170.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 146533.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318208.2399 EKtot = 77674.5804 EPtot = -395882.8203 BOND = 1385.6368 ANGLE = 3765.4942 DIHED = 5338.6574 1-4 NB = 1770.1596 1-4 EEL = 24338.0014 VDWAALS = 51999.1518 EELEC = -484479.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 146534.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318210.0318 EKtot = 78376.8316 EPtot = -396586.8634 BOND = 1291.7336 ANGLE = 3667.6311 DIHED = 5410.2322 1-4 NB = 1795.4424 1-4 EEL = 24362.9198 VDWAALS = 52599.2539 EELEC = -485714.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 146535.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318210.6102 EKtot = 78421.3098 EPtot = -396631.9200 BOND = 1384.4621 ANGLE = 3689.8682 DIHED = 5396.2394 1-4 NB = 1783.0428 1-4 EEL = 24380.9159 VDWAALS = 52633.8124 EELEC = -485900.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 146536.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318209.5494 EKtot = 78216.0412 EPtot = -396425.5905 BOND = 1385.0918 ANGLE = 3687.6988 DIHED = 5360.6289 1-4 NB = 1813.2686 1-4 EEL = 24437.1544 VDWAALS = 52327.5740 EELEC = -485437.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 146537.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318209.1421 EKtot = 78402.0470 EPtot = -396611.1891 BOND = 1409.5529 ANGLE = 3693.6481 DIHED = 5337.6801 1-4 NB = 1794.8284 1-4 EEL = 24412.5211 VDWAALS = 52507.0530 EELEC = -485766.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 146538.000 TEMP(K) = 299.66 PRESS = 0.0 Etot = -318210.2609 EKtot = 77609.2129 EPtot = -395819.4739 BOND = 1448.4122 ANGLE = 3705.4849 DIHED = 5357.4070 1-4 NB = 1774.5484 1-4 EEL = 24344.9125 VDWAALS = 52003.4296 EELEC = -484453.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 146539.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318210.7213 EKtot = 77944.9994 EPtot = -396155.7208 BOND = 1385.2988 ANGLE = 3671.9372 DIHED = 5345.6382 1-4 NB = 1801.3751 1-4 EEL = 24382.1456 VDWAALS = 52595.0117 EELEC = -485337.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 146540.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318210.7257 EKtot = 78101.7656 EPtot = -396312.4913 BOND = 1392.1609 ANGLE = 3716.5238 DIHED = 5409.9239 1-4 NB = 1801.6558 1-4 EEL = 24423.2341 VDWAALS = 52256.3729 EELEC = -485312.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 146541.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318212.3778 EKtot = 78270.7491 EPtot = -396483.1269 BOND = 1348.5818 ANGLE = 3711.2025 DIHED = 5388.1613 1-4 NB = 1803.6102 1-4 EEL = 24378.0219 VDWAALS = 52346.7376 EELEC = -485459.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 146542.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318210.3355 EKtot = 78104.9692 EPtot = -396315.3047 BOND = 1411.5127 ANGLE = 3781.9560 DIHED = 5397.4486 1-4 NB = 1782.2418 1-4 EEL = 24366.6920 VDWAALS = 51861.3880 EELEC = -484916.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 146543.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318211.0267 EKtot = 77883.6300 EPtot = -396094.6567 BOND = 1373.3435 ANGLE = 3667.3379 DIHED = 5400.0953 1-4 NB = 1778.6788 1-4 EEL = 24369.0922 VDWAALS = 52027.2066 EELEC = -484710.4108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 146544.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318211.0498 EKtot = 78068.6509 EPtot = -396279.7007 BOND = 1385.3207 ANGLE = 3656.2883 DIHED = 5376.9640 1-4 NB = 1793.0254 1-4 EEL = 24323.5664 VDWAALS = 52366.4565 EELEC = -485181.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 146545.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318210.3453 EKtot = 78075.8637 EPtot = -396286.2091 BOND = 1365.0893 ANGLE = 3765.6723 DIHED = 5372.9089 1-4 NB = 1803.4417 1-4 EEL = 24416.5199 VDWAALS = 52983.0348 EELEC = -485992.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 146546.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318208.9800 EKtot = 78122.4332 EPtot = -396331.4132 BOND = 1419.9702 ANGLE = 3798.1744 DIHED = 5392.1592 1-4 NB = 1780.2793 1-4 EEL = 24291.1544 VDWAALS = 52570.0095 EELEC = -485583.1601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 146547.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318210.9400 EKtot = 78286.7976 EPtot = -396497.7376 BOND = 1372.9918 ANGLE = 3703.4496 DIHED = 5332.8437 1-4 NB = 1786.1897 1-4 EEL = 24355.5073 VDWAALS = 52482.0780 EELEC = -485530.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 146548.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318209.6616 EKtot = 78187.8903 EPtot = -396397.5519 BOND = 1454.5180 ANGLE = 3695.6458 DIHED = 5336.7518 1-4 NB = 1793.0381 1-4 EEL = 24332.8671 VDWAALS = 52533.7819 EELEC = -485544.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 146549.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318210.1516 EKtot = 77958.0665 EPtot = -396168.2181 BOND = 1382.1577 ANGLE = 3773.8422 DIHED = 5384.6815 1-4 NB = 1783.4924 1-4 EEL = 24330.5463 VDWAALS = 52510.5464 EELEC = -485333.4845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 146550.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318210.7105 EKtot = 77988.1754 EPtot = -396198.8858 BOND = 1405.3180 ANGLE = 3702.3908 DIHED = 5389.1338 1-4 NB = 1794.6621 1-4 EEL = 24369.5485 VDWAALS = 52585.8286 EELEC = -485445.7676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 146551.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318210.2729 EKtot = 78259.6412 EPtot = -396469.9140 BOND = 1416.4400 ANGLE = 3711.7360 DIHED = 5373.9629 1-4 NB = 1770.7454 1-4 EEL = 24369.7631 VDWAALS = 52443.3948 EELEC = -485555.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 146552.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318211.0183 EKtot = 77928.0264 EPtot = -396139.0447 BOND = 1347.7629 ANGLE = 3675.5370 DIHED = 5363.5405 1-4 NB = 1780.2347 1-4 EEL = 24400.0123 VDWAALS = 52376.2391 EELEC = -485082.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 146553.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318209.5068 EKtot = 78351.3111 EPtot = -396560.8180 BOND = 1414.3050 ANGLE = 3691.8216 DIHED = 5403.3204 1-4 NB = 1777.0751 1-4 EEL = 24330.0118 VDWAALS = 52703.9502 EELEC = -485881.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 146554.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318209.4950 EKtot = 78036.4432 EPtot = -396245.9382 BOND = 1390.9334 ANGLE = 3676.0483 DIHED = 5420.7057 1-4 NB = 1797.7362 1-4 EEL = 24434.0840 VDWAALS = 52506.5478 EELEC = -485471.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 146555.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318208.8974 EKtot = 77940.3887 EPtot = -396149.2862 BOND = 1443.1564 ANGLE = 3676.4071 DIHED = 5329.8130 1-4 NB = 1778.8226 1-4 EEL = 24358.6835 VDWAALS = 52242.4330 EELEC = -484978.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 146556.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318211.7055 EKtot = 77996.7715 EPtot = -396208.4770 BOND = 1389.7444 ANGLE = 3690.8138 DIHED = 5365.4944 1-4 NB = 1775.5516 1-4 EEL = 24343.3256 VDWAALS = 52055.2899 EELEC = -484828.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 146557.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318208.8494 EKtot = 78100.6655 EPtot = -396309.5149 BOND = 1389.9227 ANGLE = 3679.5087 DIHED = 5368.3791 1-4 NB = 1776.6740 1-4 EEL = 24332.7883 VDWAALS = 52105.0241 EELEC = -484961.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 146558.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318210.9053 EKtot = 77852.1983 EPtot = -396063.1036 BOND = 1341.2280 ANGLE = 3715.1527 DIHED = 5396.0350 1-4 NB = 1796.0175 1-4 EEL = 24361.5092 VDWAALS = 51998.3426 EELEC = -484671.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 146559.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318211.6707 EKtot = 78135.8252 EPtot = -396347.4960 BOND = 1430.3303 ANGLE = 3711.0595 DIHED = 5402.4324 1-4 NB = 1777.2540 1-4 EEL = 24359.4078 VDWAALS = 52367.7066 EELEC = -485395.6864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 146560.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318211.2438 EKtot = 78053.8761 EPtot = -396265.1199 BOND = 1383.8469 ANGLE = 3674.0274 DIHED = 5374.5672 1-4 NB = 1772.5723 1-4 EEL = 24390.6908 VDWAALS = 52351.8797 EELEC = -485212.7041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 146561.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318209.9759 EKtot = 78230.3367 EPtot = -396440.3126 BOND = 1397.3897 ANGLE = 3690.7065 DIHED = 5364.4239 1-4 NB = 1767.2071 1-4 EEL = 24335.3549 VDWAALS = 52572.8965 EELEC = -485568.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 146562.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318210.6013 EKtot = 78108.8334 EPtot = -396319.4347 BOND = 1383.8533 ANGLE = 3695.3814 DIHED = 5390.3895 1-4 NB = 1772.6446 1-4 EEL = 24372.9900 VDWAALS = 53019.3694 EELEC = -485954.0630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 146563.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318209.6326 EKtot = 78103.3024 EPtot = -396312.9350 BOND = 1360.6541 ANGLE = 3676.3117 DIHED = 5406.0857 1-4 NB = 1805.3198 1-4 EEL = 24380.5584 VDWAALS = 52361.9566 EELEC = -485303.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 146564.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318209.6659 EKtot = 77969.5626 EPtot = -396179.2285 BOND = 1400.0488 ANGLE = 3637.1783 DIHED = 5377.3211 1-4 NB = 1769.8646 1-4 EEL = 24308.2848 VDWAALS = 52328.4611 EELEC = -485000.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 146565.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318210.1068 EKtot = 78403.1684 EPtot = -396613.2752 BOND = 1398.8793 ANGLE = 3782.7542 DIHED = 5354.0885 1-4 NB = 1792.7719 1-4 EEL = 24328.6468 VDWAALS = 52257.5237 EELEC = -485527.9397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 146566.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318210.3687 EKtot = 78197.8754 EPtot = -396408.2441 BOND = 1382.8465 ANGLE = 3616.1754 DIHED = 5369.4785 1-4 NB = 1799.0046 1-4 EEL = 24331.3861 VDWAALS = 52516.5951 EELEC = -485423.7302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 146567.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318211.3721 EKtot = 78227.9228 EPtot = -396439.2949 BOND = 1375.1617 ANGLE = 3711.5393 DIHED = 5392.1571 1-4 NB = 1776.2089 1-4 EEL = 24368.5624 VDWAALS = 52743.0166 EELEC = -485805.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 146568.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318210.9791 EKtot = 77885.3739 EPtot = -396096.3529 BOND = 1386.2229 ANGLE = 3674.3024 DIHED = 5338.0741 1-4 NB = 1764.9777 1-4 EEL = 24368.9880 VDWAALS = 52974.2719 EELEC = -485603.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 146569.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318210.4559 EKtot = 77971.2458 EPtot = -396181.7017 BOND = 1333.7460 ANGLE = 3723.3826 DIHED = 5377.5780 1-4 NB = 1796.7058 1-4 EEL = 24386.9031 VDWAALS = 52235.1811 EELEC = -485035.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 146570.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318210.9440 EKtot = 78080.3755 EPtot = -396291.3194 BOND = 1282.3840 ANGLE = 3693.4083 DIHED = 5411.7711 1-4 NB = 1816.9101 1-4 EEL = 24350.8312 VDWAALS = 52339.9359 EELEC = -485186.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 146571.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318210.2952 EKtot = 78219.1112 EPtot = -396429.4064 BOND = 1381.9817 ANGLE = 3592.9097 DIHED = 5405.2421 1-4 NB = 1781.3881 1-4 EEL = 24358.8476 VDWAALS = 52203.7939 EELEC = -485153.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 146572.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318210.1578 EKtot = 77951.4239 EPtot = -396161.5818 BOND = 1380.4275 ANGLE = 3692.7413 DIHED = 5396.7314 1-4 NB = 1784.8703 1-4 EEL = 24345.4387 VDWAALS = 52465.3686 EELEC = -485227.1597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 146573.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318209.7730 EKtot = 78127.0773 EPtot = -396336.8503 BOND = 1420.6376 ANGLE = 3665.4112 DIHED = 5427.4452 1-4 NB = 1804.6153 1-4 EEL = 24460.6451 VDWAALS = 52447.0230 EELEC = -485562.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 146574.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318211.1470 EKtot = 77732.9208 EPtot = -395944.0678 BOND = 1317.4275 ANGLE = 3553.6221 DIHED = 5433.8051 1-4 NB = 1852.1115 1-4 EEL = 24418.7996 VDWAALS = 52302.4369 EELEC = -484822.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 146575.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318209.3613 EKtot = 78215.0159 EPtot = -396424.3773 BOND = 1389.0188 ANGLE = 3674.1171 DIHED = 5378.5895 1-4 NB = 1787.0221 1-4 EEL = 24353.6087 VDWAALS = 52177.4318 EELEC = -485184.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 146576.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318212.5565 EKtot = 78276.4623 EPtot = -396489.0188 BOND = 1393.3871 ANGLE = 3750.7034 DIHED = 5375.6180 1-4 NB = 1756.1466 1-4 EEL = 24347.5729 VDWAALS = 52090.6688 EELEC = -485203.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 146577.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318211.5209 EKtot = 78192.2684 EPtot = -396403.7893 BOND = 1395.5414 ANGLE = 3611.5498 DIHED = 5379.6168 1-4 NB = 1794.3025 1-4 EEL = 24438.8359 VDWAALS = 52881.3542 EELEC = -485904.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 146578.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318210.5462 EKtot = 78059.9405 EPtot = -396270.4868 BOND = 1379.1348 ANGLE = 3686.6550 DIHED = 5378.7240 1-4 NB = 1803.2553 1-4 EEL = 24316.8026 VDWAALS = 52024.6380 EELEC = -484859.6964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 146579.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318209.1759 EKtot = 77957.7796 EPtot = -396166.9555 BOND = 1396.4245 ANGLE = 3706.5859 DIHED = 5372.5072 1-4 NB = 1781.6596 1-4 EEL = 24365.8677 VDWAALS = 52671.2325 EELEC = -485461.2328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 146580.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318212.2729 EKtot = 78187.0001 EPtot = -396399.2730 BOND = 1371.7920 ANGLE = 3713.0773 DIHED = 5404.7459 1-4 NB = 1800.3339 1-4 EEL = 24331.5859 VDWAALS = 52248.1577 EELEC = -485268.9658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 146581.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318209.9228 EKtot = 78227.4915 EPtot = -396437.4143 BOND = 1355.6825 ANGLE = 3760.1444 DIHED = 5391.6873 1-4 NB = 1781.1894 1-4 EEL = 24369.0477 VDWAALS = 52619.3369 EELEC = -485714.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 146582.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -318210.7406 EKtot = 78661.5559 EPtot = -396872.2965 BOND = 1444.7390 ANGLE = 3694.0156 DIHED = 5381.2382 1-4 NB = 1811.9066 1-4 EEL = 24268.0873 VDWAALS = 52654.3327 EELEC = -486126.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6904E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 146583.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318210.7031 EKtot = 77911.5625 EPtot = -396122.2656 BOND = 1385.2605 ANGLE = 3754.2070 DIHED = 5381.1405 1-4 NB = 1803.5020 1-4 EEL = 24307.2292 VDWAALS = 52597.9209 EELEC = -485351.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 146584.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318210.4641 EKtot = 78273.3987 EPtot = -396483.8628 BOND = 1431.6566 ANGLE = 3685.1136 DIHED = 5412.6026 1-4 NB = 1753.4559 1-4 EEL = 24266.0650 VDWAALS = 52423.9135 EELEC = -485456.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 146585.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318210.9669 EKtot = 78257.0142 EPtot = -396467.9811 BOND = 1409.3429 ANGLE = 3683.7831 DIHED = 5373.6354 1-4 NB = 1764.4297 1-4 EEL = 24344.6429 VDWAALS = 52372.2041 EELEC = -485416.0191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 146586.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318211.0605 EKtot = 77876.3703 EPtot = -396087.4308 BOND = 1396.3173 ANGLE = 3683.9930 DIHED = 5364.7892 1-4 NB = 1786.8607 1-4 EEL = 24427.6216 VDWAALS = 52118.7136 EELEC = -484865.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 146587.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318209.2168 EKtot = 77919.5659 EPtot = -396128.7827 BOND = 1421.7880 ANGLE = 3720.6355 DIHED = 5398.8832 1-4 NB = 1801.1653 1-4 EEL = 24333.9887 VDWAALS = 52337.8100 EELEC = -485143.0535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 146588.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318211.1188 EKtot = 78186.8446 EPtot = -396397.9633 BOND = 1412.5797 ANGLE = 3707.8596 DIHED = 5362.5483 1-4 NB = 1767.6731 1-4 EEL = 24320.0340 VDWAALS = 52767.7940 EELEC = -485736.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 146589.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318208.7628 EKtot = 78071.5572 EPtot = -396280.3200 BOND = 1380.5498 ANGLE = 3800.2904 DIHED = 5353.6947 1-4 NB = 1767.7111 1-4 EEL = 24306.8888 VDWAALS = 52425.2247 EELEC = -485314.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 146590.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318212.1515 EKtot = 78321.3660 EPtot = -396533.5175 BOND = 1351.5687 ANGLE = 3708.5437 DIHED = 5362.9564 1-4 NB = 1771.9933 1-4 EEL = 24295.7036 VDWAALS = 52492.7830 EELEC = -485517.0662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 146591.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318210.9286 EKtot = 78041.0504 EPtot = -396251.9790 BOND = 1406.4562 ANGLE = 3694.9719 DIHED = 5388.8943 1-4 NB = 1774.6469 1-4 EEL = 24312.3485 VDWAALS = 52609.3904 EELEC = -485438.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 146592.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318210.2614 EKtot = 78043.7648 EPtot = -396254.0262 BOND = 1404.5001 ANGLE = 3729.0016 DIHED = 5385.8594 1-4 NB = 1764.7077 1-4 EEL = 24339.5421 VDWAALS = 52406.5236 EELEC = -485284.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 146593.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318212.6588 EKtot = 78159.9339 EPtot = -396372.5928 BOND = 1346.7008 ANGLE = 3719.5551 DIHED = 5347.2125 1-4 NB = 1816.5714 1-4 EEL = 24359.2797 VDWAALS = 51868.0664 EELEC = -484829.9787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 146594.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318207.8963 EKtot = 78012.0239 EPtot = -396219.9202 BOND = 1418.1909 ANGLE = 3688.5538 DIHED = 5377.8463 1-4 NB = 1769.6701 1-4 EEL = 24321.5835 VDWAALS = 52305.4493 EELEC = -485101.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 146595.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318208.7437 EKtot = 78051.6768 EPtot = -396260.4205 BOND = 1404.1264 ANGLE = 3709.1902 DIHED = 5365.7750 1-4 NB = 1814.2365 1-4 EEL = 24394.9376 VDWAALS = 52748.2153 EELEC = -485696.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 146596.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318209.6735 EKtot = 78054.1752 EPtot = -396263.8487 BOND = 1441.5709 ANGLE = 3605.0617 DIHED = 5371.5713 1-4 NB = 1753.9180 1-4 EEL = 24278.8143 VDWAALS = 52609.2268 EELEC = -485324.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 146597.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318209.5304 EKtot = 77900.9214 EPtot = -396110.4519 BOND = 1375.3712 ANGLE = 3738.9070 DIHED = 5356.6461 1-4 NB = 1793.5908 1-4 EEL = 24411.9628 VDWAALS = 52662.2789 EELEC = -485449.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 146598.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318209.9998 EKtot = 77944.6565 EPtot = -396154.6564 BOND = 1375.1913 ANGLE = 3756.3621 DIHED = 5379.3453 1-4 NB = 1776.6898 1-4 EEL = 24207.2043 VDWAALS = 52100.2847 EELEC = -484749.7337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 146599.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318209.8592 EKtot = 78238.0261 EPtot = -396447.8852 BOND = 1390.8684 ANGLE = 3734.9255 DIHED = 5401.9745 1-4 NB = 1797.4654 1-4 EEL = 24348.5581 VDWAALS = 52760.5568 EELEC = -485882.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 146600.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318210.6639 EKtot = 78035.1128 EPtot = -396245.7766 BOND = 1411.8801 ANGLE = 3734.6122 DIHED = 5398.5423 1-4 NB = 1780.6743 1-4 EEL = 24318.3013 VDWAALS = 52424.8252 EELEC = -485314.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 146601.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318209.8164 EKtot = 78071.4734 EPtot = -396281.2898 BOND = 1428.0745 ANGLE = 3752.0779 DIHED = 5393.8237 1-4 NB = 1751.1313 1-4 EEL = 24311.1619 VDWAALS = 52309.8137 EELEC = -485227.3728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 146602.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318210.8337 EKtot = 78066.7142 EPtot = -396277.5479 BOND = 1383.1046 ANGLE = 3743.7698 DIHED = 5381.9899 1-4 NB = 1768.4043 1-4 EEL = 24229.3096 VDWAALS = 52060.1790 EELEC = -484844.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 146603.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318211.6272 EKtot = 78280.1317 EPtot = -396491.7589 BOND = 1352.6835 ANGLE = 3807.9331 DIHED = 5381.9294 1-4 NB = 1807.5858 1-4 EEL = 24336.1601 VDWAALS = 52046.1332 EELEC = -485224.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 146604.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318210.4113 EKtot = 78165.2711 EPtot = -396375.6824 BOND = 1419.7595 ANGLE = 3723.0942 DIHED = 5336.8488 1-4 NB = 1792.2915 1-4 EEL = 24325.6858 VDWAALS = 52753.8289 EELEC = -485727.1911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 146605.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318210.6390 EKtot = 78145.6619 EPtot = -396356.3009 BOND = 1381.9369 ANGLE = 3756.7306 DIHED = 5352.9623 1-4 NB = 1803.6797 1-4 EEL = 24396.5240 VDWAALS = 51823.5859 EELEC = -484871.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 146606.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318209.7789 EKtot = 77979.9738 EPtot = -396189.7527 BOND = 1338.9736 ANGLE = 3686.8124 DIHED = 5336.5472 1-4 NB = 1795.7835 1-4 EEL = 24337.7359 VDWAALS = 52348.5590 EELEC = -485034.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6114E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 146607.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318210.3427 EKtot = 78050.8443 EPtot = -396261.1870 BOND = 1407.5004 ANGLE = 3711.5884 DIHED = 5366.6553 1-4 NB = 1756.3367 1-4 EEL = 24273.4970 VDWAALS = 52528.6551 EELEC = -485305.4200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 146608.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318211.4506 EKtot = 78340.1470 EPtot = -396551.5976 BOND = 1294.6206 ANGLE = 3692.9596 DIHED = 5401.9441 1-4 NB = 1794.9328 1-4 EEL = 24357.5481 VDWAALS = 52733.1493 EELEC = -485826.7522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 146609.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318211.0955 EKtot = 78066.3104 EPtot = -396277.4059 BOND = 1358.9859 ANGLE = 3753.4871 DIHED = 5368.4384 1-4 NB = 1804.4687 1-4 EEL = 24333.5904 VDWAALS = 52420.4997 EELEC = -485316.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 146610.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318211.1260 EKtot = 77915.2807 EPtot = -396126.4067 BOND = 1397.8288 ANGLE = 3643.0153 DIHED = 5391.0205 1-4 NB = 1801.4239 1-4 EEL = 24384.3148 VDWAALS = 52284.7079 EELEC = -485028.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 146611.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318210.8485 EKtot = 78053.0479 EPtot = -396263.8964 BOND = 1373.4002 ANGLE = 3667.3986 DIHED = 5359.1314 1-4 NB = 1822.4099 1-4 EEL = 24328.0991 VDWAALS = 52912.3621 EELEC = -485726.6977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 146612.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318209.3423 EKtot = 78007.3703 EPtot = -396216.7126 BOND = 1417.0587 ANGLE = 3681.0119 DIHED = 5377.6503 1-4 NB = 1796.8039 1-4 EEL = 24345.3001 VDWAALS = 52174.6971 EELEC = -485009.2346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 146613.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318211.5495 EKtot = 78189.5401 EPtot = -396401.0896 BOND = 1368.0866 ANGLE = 3638.4503 DIHED = 5379.0918 1-4 NB = 1760.5621 1-4 EEL = 24319.6146 VDWAALS = 52261.2527 EELEC = -485128.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 146614.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318209.9254 EKtot = 78195.5120 EPtot = -396405.4374 BOND = 1364.0828 ANGLE = 3716.0893 DIHED = 5381.9465 1-4 NB = 1817.4449 1-4 EEL = 24407.2648 VDWAALS = 52343.8874 EELEC = -485436.1530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 146615.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318210.3127 EKtot = 78350.8880 EPtot = -396561.2007 BOND = 1410.1043 ANGLE = 3724.3261 DIHED = 5372.5759 1-4 NB = 1801.0160 1-4 EEL = 24283.0991 VDWAALS = 52126.5793 EELEC = -485278.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 146616.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318209.4537 EKtot = 77953.7387 EPtot = -396163.1923 BOND = 1385.5806 ANGLE = 3716.1870 DIHED = 5403.4798 1-4 NB = 1781.8267 1-4 EEL = 24401.3183 VDWAALS = 52091.4923 EELEC = -484943.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 146617.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318209.7304 EKtot = 77868.7106 EPtot = -396078.4410 BOND = 1417.5305 ANGLE = 3715.1597 DIHED = 5438.0856 1-4 NB = 1779.4220 1-4 EEL = 24275.0290 VDWAALS = 52562.2486 EELEC = -485265.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 146618.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318211.5618 EKtot = 78286.5862 EPtot = -396498.1481 BOND = 1388.1755 ANGLE = 3696.7937 DIHED = 5360.8842 1-4 NB = 1795.5805 1-4 EEL = 24414.7401 VDWAALS = 52247.6634 EELEC = -485401.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 146619.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318210.1587 EKtot = 77991.1993 EPtot = -396201.3580 BOND = 1420.8168 ANGLE = 3759.0735 DIHED = 5383.4524 1-4 NB = 1778.3781 1-4 EEL = 24278.6081 VDWAALS = 52747.8629 EELEC = -485569.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 146620.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318211.0961 EKtot = 78179.0088 EPtot = -396390.1049 BOND = 1362.7473 ANGLE = 3685.9944 DIHED = 5386.2201 1-4 NB = 1796.6448 1-4 EEL = 24411.7204 VDWAALS = 52203.5470 EELEC = -485236.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 146621.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318210.2353 EKtot = 78304.3416 EPtot = -396514.5768 BOND = 1348.6444 ANGLE = 3655.6104 DIHED = 5388.3146 1-4 NB = 1761.2718 1-4 EEL = 24303.7750 VDWAALS = 52779.4156 EELEC = -485751.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 146622.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318209.2084 EKtot = 78336.2570 EPtot = -396545.4653 BOND = 1350.7558 ANGLE = 3738.9553 DIHED = 5371.6115 1-4 NB = 1793.3525 1-4 EEL = 24276.0417 VDWAALS = 52542.7462 EELEC = -485618.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 146623.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318209.8532 EKtot = 77967.1993 EPtot = -396177.0525 BOND = 1345.2751 ANGLE = 3628.6691 DIHED = 5391.2564 1-4 NB = 1795.9594 1-4 EEL = 24321.5315 VDWAALS = 52456.9856 EELEC = -485116.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 146624.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318208.0791 EKtot = 78111.0456 EPtot = -396319.1247 BOND = 1367.7044 ANGLE = 3678.8229 DIHED = 5361.4812 1-4 NB = 1768.9720 1-4 EEL = 24274.7229 VDWAALS = 52664.1059 EELEC = -485434.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 146625.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318209.4156 EKtot = 78214.7170 EPtot = -396424.1326 BOND = 1356.9223 ANGLE = 3707.5895 DIHED = 5375.4161 1-4 NB = 1781.3009 1-4 EEL = 24421.3199 VDWAALS = 52334.8460 EELEC = -485401.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 146626.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318209.7920 EKtot = 78077.3108 EPtot = -396287.1028 BOND = 1351.7865 ANGLE = 3700.1787 DIHED = 5385.6307 1-4 NB = 1779.1221 1-4 EEL = 24333.0214 VDWAALS = 52719.1675 EELEC = -485556.0096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 146627.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318209.1663 EKtot = 78305.5842 EPtot = -396514.7505 BOND = 1411.6651 ANGLE = 3742.7636 DIHED = 5347.5057 1-4 NB = 1788.4518 1-4 EEL = 24332.9402 VDWAALS = 51905.2802 EELEC = -485043.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 146628.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318210.4235 EKtot = 78123.1269 EPtot = -396333.5504 BOND = 1388.6274 ANGLE = 3701.4239 DIHED = 5386.9433 1-4 NB = 1800.6160 1-4 EEL = 24382.0424 VDWAALS = 53162.4411 EELEC = -486155.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2184E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 146629.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318210.4204 EKtot = 78043.6320 EPtot = -396254.0524 BOND = 1352.5292 ANGLE = 3741.8852 DIHED = 5388.9089 1-4 NB = 1777.7581 1-4 EEL = 24368.3944 VDWAALS = 52217.0645 EELEC = -485100.5927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 146630.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318211.6201 EKtot = 78111.7469 EPtot = -396323.3670 BOND = 1423.9581 ANGLE = 3696.5928 DIHED = 5377.1296 1-4 NB = 1783.2835 1-4 EEL = 24352.2806 VDWAALS = 52518.9303 EELEC = -485475.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 146631.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318211.4700 EKtot = 78134.7780 EPtot = -396346.2480 BOND = 1400.8704 ANGLE = 3645.7471 DIHED = 5363.3210 1-4 NB = 1794.0680 1-4 EEL = 24422.2978 VDWAALS = 52408.2697 EELEC = -485380.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 146632.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318208.7229 EKtot = 78029.4629 EPtot = -396238.1858 BOND = 1384.0745 ANGLE = 3732.5555 DIHED = 5343.3352 1-4 NB = 1791.0922 1-4 EEL = 24326.9478 VDWAALS = 52404.2700 EELEC = -485220.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 146633.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318208.8974 EKtot = 78025.6007 EPtot = -396234.4981 BOND = 1397.0323 ANGLE = 3748.8138 DIHED = 5390.9657 1-4 NB = 1794.0726 1-4 EEL = 24342.9996 VDWAALS = 52025.4800 EELEC = -484933.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 146634.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318209.6581 EKtot = 77951.5816 EPtot = -396161.2397 BOND = 1419.5714 ANGLE = 3691.3394 DIHED = 5354.8464 1-4 NB = 1764.3298 1-4 EEL = 24314.8079 VDWAALS = 52116.9273 EELEC = -484823.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 146635.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318210.2290 EKtot = 78189.8454 EPtot = -396400.0744 BOND = 1374.0667 ANGLE = 3707.3470 DIHED = 5391.4555 1-4 NB = 1770.5493 1-4 EEL = 24298.7022 VDWAALS = 52517.0740 EELEC = -485459.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 146636.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318210.7315 EKtot = 78057.9893 EPtot = -396268.7208 BOND = 1364.8804 ANGLE = 3620.4317 DIHED = 5401.4912 1-4 NB = 1776.1949 1-4 EEL = 24374.0349 VDWAALS = 51278.1189 EELEC = -484083.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 146637.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318209.8470 EKtot = 78136.8666 EPtot = -396346.7135 BOND = 1344.8550 ANGLE = 3696.7870 DIHED = 5395.7935 1-4 NB = 1779.0311 1-4 EEL = 24388.4874 VDWAALS = 52250.9392 EELEC = -485202.6066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 146638.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318210.7092 EKtot = 78185.5398 EPtot = -396396.2490 BOND = 1327.7145 ANGLE = 3659.8298 DIHED = 5424.4348 1-4 NB = 1790.6618 1-4 EEL = 24347.9070 VDWAALS = 52199.5925 EELEC = -485146.3893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 146639.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318208.7740 EKtot = 77792.1299 EPtot = -396000.9039 BOND = 1470.6049 ANGLE = 3739.5218 DIHED = 5359.8562 1-4 NB = 1768.7379 1-4 EEL = 24326.5360 VDWAALS = 52358.5891 EELEC = -485024.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 146640.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318208.2586 EKtot = 77973.1633 EPtot = -396181.4219 BOND = 1390.9848 ANGLE = 3730.3285 DIHED = 5400.6516 1-4 NB = 1792.9534 1-4 EEL = 24443.1839 VDWAALS = 52389.2274 EELEC = -485328.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 146641.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318211.3538 EKtot = 78298.5881 EPtot = -396509.9419 BOND = 1357.6620 ANGLE = 3726.7282 DIHED = 5338.7132 1-4 NB = 1771.5796 1-4 EEL = 24388.5106 VDWAALS = 52368.0924 EELEC = -485461.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 146642.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318211.5100 EKtot = 78061.4810 EPtot = -396272.9910 BOND = 1378.3249 ANGLE = 3703.8734 DIHED = 5376.7060 1-4 NB = 1791.3810 1-4 EEL = 24331.0129 VDWAALS = 52067.4639 EELEC = -484921.7530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 146643.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318208.9391 EKtot = 78145.4312 EPtot = -396354.3703 BOND = 1386.6839 ANGLE = 3693.4190 DIHED = 5415.5449 1-4 NB = 1811.8051 1-4 EEL = 24356.0455 VDWAALS = 52911.0066 EELEC = -485928.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 146644.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318209.2741 EKtot = 77907.8110 EPtot = -396117.0851 BOND = 1377.3624 ANGLE = 3715.2923 DIHED = 5400.5075 1-4 NB = 1787.9425 1-4 EEL = 24374.7002 VDWAALS = 52130.2739 EELEC = -484903.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 146645.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318210.2354 EKtot = 78101.8714 EPtot = -396312.1069 BOND = 1401.6735 ANGLE = 3708.7112 DIHED = 5434.0056 1-4 NB = 1785.0469 1-4 EEL = 24393.9769 VDWAALS = 52334.9515 EELEC = -485370.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 146646.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318210.6172 EKtot = 78250.5028 EPtot = -396461.1200 BOND = 1414.0178 ANGLE = 3696.6170 DIHED = 5408.5906 1-4 NB = 1807.2203 1-4 EEL = 24425.0730 VDWAALS = 52839.4892 EELEC = -486052.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 146647.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318209.5665 EKtot = 78011.1237 EPtot = -396220.6902 BOND = 1376.9447 ANGLE = 3757.3609 DIHED = 5397.4517 1-4 NB = 1782.2219 1-4 EEL = 24283.1259 VDWAALS = 52331.5199 EELEC = -485149.3152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 146648.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318209.9498 EKtot = 77973.3676 EPtot = -396183.3173 BOND = 1463.2655 ANGLE = 3713.0967 DIHED = 5399.6498 1-4 NB = 1803.1832 1-4 EEL = 24319.7620 VDWAALS = 52643.2115 EELEC = -485525.4860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 146649.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318210.2452 EKtot = 78086.5347 EPtot = -396296.7799 BOND = 1446.3901 ANGLE = 3756.5633 DIHED = 5422.8653 1-4 NB = 1767.5424 1-4 EEL = 24311.4925 VDWAALS = 52456.1505 EELEC = -485457.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 146650.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318210.5629 EKtot = 78013.7602 EPtot = -396224.3231 BOND = 1397.6993 ANGLE = 3740.9950 DIHED = 5386.5815 1-4 NB = 1786.4766 1-4 EEL = 24451.6954 VDWAALS = 52160.7667 EELEC = -485148.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 146651.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318208.8300 EKtot = 78177.5532 EPtot = -396386.3832 BOND = 1453.8574 ANGLE = 3755.3397 DIHED = 5376.1824 1-4 NB = 1778.8889 1-4 EEL = 24284.5139 VDWAALS = 52386.4067 EELEC = -485421.5722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 146652.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318209.3832 EKtot = 78096.5171 EPtot = -396305.9003 BOND = 1376.4271 ANGLE = 3794.4666 DIHED = 5371.0176 1-4 NB = 1757.7015 1-4 EEL = 24317.6460 VDWAALS = 52513.9387 EELEC = -485437.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 146653.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318209.7677 EKtot = 77964.5585 EPtot = -396174.3262 BOND = 1435.4506 ANGLE = 3752.1888 DIHED = 5355.1579 1-4 NB = 1770.1339 1-4 EEL = 24397.9904 VDWAALS = 52647.4031 EELEC = -485532.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 146654.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318210.1150 EKtot = 77897.9648 EPtot = -396108.0798 BOND = 1393.7179 ANGLE = 3643.2463 DIHED = 5401.1484 1-4 NB = 1790.1238 1-4 EEL = 24344.3480 VDWAALS = 52911.0540 EELEC = -485591.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6475E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 146655.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318208.8993 EKtot = 77851.5054 EPtot = -396060.4047 BOND = 1475.2647 ANGLE = 3690.2886 DIHED = 5364.8251 1-4 NB = 1767.0143 1-4 EEL = 24332.5854 VDWAALS = 52335.1602 EELEC = -485025.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 146656.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318210.6165 EKtot = 78150.9846 EPtot = -396361.6011 BOND = 1392.3486 ANGLE = 3687.9644 DIHED = 5382.5246 1-4 NB = 1776.6998 1-4 EEL = 24367.9114 VDWAALS = 52281.7382 EELEC = -485250.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 146657.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318209.0817 EKtot = 78097.9921 EPtot = -396307.0738 BOND = 1504.8202 ANGLE = 3694.6402 DIHED = 5370.8835 1-4 NB = 1779.2529 1-4 EEL = 24279.8599 VDWAALS = 53146.6800 EELEC = -486083.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 146658.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318210.6109 EKtot = 78080.1000 EPtot = -396290.7109 BOND = 1421.1879 ANGLE = 3669.0680 DIHED = 5367.1772 1-4 NB = 1769.4873 1-4 EEL = 24310.9299 VDWAALS = 51734.5736 EELEC = -484563.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 146659.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318209.2330 EKtot = 78301.6136 EPtot = -396510.8466 BOND = 1454.3979 ANGLE = 3653.8670 DIHED = 5356.8942 1-4 NB = 1806.3529 1-4 EEL = 24381.6644 VDWAALS = 52893.2408 EELEC = -486057.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 146660.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318209.9050 EKtot = 78080.1569 EPtot = -396290.0620 BOND = 1347.7222 ANGLE = 3724.3138 DIHED = 5440.9088 1-4 NB = 1773.2933 1-4 EEL = 24342.0923 VDWAALS = 52313.2278 EELEC = -485231.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 146661.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318210.3218 EKtot = 78124.0241 EPtot = -396334.3459 BOND = 1381.3051 ANGLE = 3725.6916 DIHED = 5416.0380 1-4 NB = 1791.4741 1-4 EEL = 24347.7916 VDWAALS = 52541.7575 EELEC = -485538.4039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 146662.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318208.3900 EKtot = 78027.3554 EPtot = -396235.7454 BOND = 1397.5662 ANGLE = 3675.9287 DIHED = 5396.8279 1-4 NB = 1783.3043 1-4 EEL = 24421.2540 VDWAALS = 52398.5056 EELEC = -485309.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 146663.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318210.4079 EKtot = 78072.6443 EPtot = -396283.0522 BOND = 1390.6557 ANGLE = 3634.1618 DIHED = 5398.3854 1-4 NB = 1816.2528 1-4 EEL = 24416.9599 VDWAALS = 53037.2806 EELEC = -485976.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 146664.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318210.7324 EKtot = 78091.8750 EPtot = -396302.6074 BOND = 1360.9737 ANGLE = 3704.3256 DIHED = 5378.7757 1-4 NB = 1814.8914 1-4 EEL = 24333.1094 VDWAALS = 52295.6668 EELEC = -485190.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 146665.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318209.3296 EKtot = 78078.2955 EPtot = -396287.6251 BOND = 1372.8034 ANGLE = 3739.9545 DIHED = 5336.6117 1-4 NB = 1772.3944 1-4 EEL = 24361.8107 VDWAALS = 52606.9439 EELEC = -485478.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 146666.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318209.1976 EKtot = 78203.6105 EPtot = -396412.8080 BOND = 1432.0541 ANGLE = 3707.5765 DIHED = 5366.6614 1-4 NB = 1728.5308 1-4 EEL = 24308.4579 VDWAALS = 52280.6266 EELEC = -485236.7154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 146667.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318210.8595 EKtot = 78206.7112 EPtot = -396417.5707 BOND = 1414.7617 ANGLE = 3746.1179 DIHED = 5360.2746 1-4 NB = 1780.3637 1-4 EEL = 24294.0002 VDWAALS = 52091.7358 EELEC = -485104.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 146668.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318207.9339 EKtot = 78132.7400 EPtot = -396340.6739 BOND = 1381.7743 ANGLE = 3731.6763 DIHED = 5384.0835 1-4 NB = 1776.8838 1-4 EEL = 24369.0874 VDWAALS = 52732.2723 EELEC = -485716.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 146669.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318209.6641 EKtot = 78112.1646 EPtot = -396321.8287 BOND = 1360.3962 ANGLE = 3638.9321 DIHED = 5390.0784 1-4 NB = 1811.5835 1-4 EEL = 24355.5066 VDWAALS = 52501.3737 EELEC = -485379.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 146670.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318210.1732 EKtot = 78140.2922 EPtot = -396350.4654 BOND = 1409.7426 ANGLE = 3734.5835 DIHED = 5368.7183 1-4 NB = 1784.7825 1-4 EEL = 24325.7534 VDWAALS = 52600.3513 EELEC = -485574.3971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 146671.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318209.3187 EKtot = 77992.3453 EPtot = -396201.6640 BOND = 1370.4843 ANGLE = 3672.9443 DIHED = 5416.1833 1-4 NB = 1775.7156 1-4 EEL = 24405.2001 VDWAALS = 52558.5823 EELEC = -485400.7739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 146672.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318209.9635 EKtot = 78179.7090 EPtot = -396389.6725 BOND = 1347.7321 ANGLE = 3697.8584 DIHED = 5398.4677 1-4 NB = 1782.5329 1-4 EEL = 24423.9048 VDWAALS = 52673.2467 EELEC = -485713.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 146673.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318207.8099 EKtot = 77884.9004 EPtot = -396092.7103 BOND = 1405.6335 ANGLE = 3787.3456 DIHED = 5358.7158 1-4 NB = 1789.1886 1-4 EEL = 24410.7120 VDWAALS = 52405.4819 EELEC = -485249.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 146674.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318209.8635 EKtot = 78113.9140 EPtot = -396323.7775 BOND = 1407.7069 ANGLE = 3749.1119 DIHED = 5393.2433 1-4 NB = 1769.3031 1-4 EEL = 24352.0346 VDWAALS = 52433.2838 EELEC = -485428.4613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 146675.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318209.2943 EKtot = 78145.5188 EPtot = -396354.8131 BOND = 1398.1249 ANGLE = 3671.5911 DIHED = 5356.2140 1-4 NB = 1766.9576 1-4 EEL = 24323.4995 VDWAALS = 52283.3950 EELEC = -485154.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 146676.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318210.4819 EKtot = 78146.7088 EPtot = -396357.1907 BOND = 1395.0694 ANGLE = 3651.0904 DIHED = 5348.7673 1-4 NB = 1789.9612 1-4 EEL = 24330.3168 VDWAALS = 52268.4929 EELEC = -485140.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 146677.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318208.9072 EKtot = 78175.1700 EPtot = -396384.0772 BOND = 1391.6176 ANGLE = 3700.5122 DIHED = 5373.8199 1-4 NB = 1780.2375 1-4 EEL = 24325.4441 VDWAALS = 52573.3602 EELEC = -485529.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 146678.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318208.9455 EKtot = 77859.3775 EPtot = -396068.3230 BOND = 1399.1066 ANGLE = 3735.2434 DIHED = 5387.4887 1-4 NB = 1753.9332 1-4 EEL = 24316.0527 VDWAALS = 52364.5310 EELEC = -485024.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 146679.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318211.0371 EKtot = 78048.7801 EPtot = -396259.8172 BOND = 1447.1907 ANGLE = 3664.0272 DIHED = 5370.8974 1-4 NB = 1757.8066 1-4 EEL = 24404.9624 VDWAALS = 52182.1088 EELEC = -485086.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 146680.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318209.5415 EKtot = 77953.4335 EPtot = -396162.9750 BOND = 1422.2071 ANGLE = 3708.3000 DIHED = 5343.4487 1-4 NB = 1750.0363 1-4 EEL = 24329.9977 VDWAALS = 52515.7666 EELEC = -485232.7313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 146681.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318210.0656 EKtot = 78327.2576 EPtot = -396537.3232 BOND = 1373.5575 ANGLE = 3711.4720 DIHED = 5379.2298 1-4 NB = 1792.1693 1-4 EEL = 24391.7225 VDWAALS = 52606.3959 EELEC = -485791.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 146682.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318210.0331 EKtot = 78113.9872 EPtot = -396324.0202 BOND = 1355.9766 ANGLE = 3676.3935 DIHED = 5389.4650 1-4 NB = 1805.4997 1-4 EEL = 24349.1896 VDWAALS = 52718.5296 EELEC = -485619.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 146683.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318210.1527 EKtot = 77985.4473 EPtot = -396195.6000 BOND = 1372.8903 ANGLE = 3774.3198 DIHED = 5397.4756 1-4 NB = 1755.5340 1-4 EEL = 24269.2251 VDWAALS = 53114.9100 EELEC = -485879.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 146684.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318211.3587 EKtot = 78285.0217 EPtot = -396496.3804 BOND = 1350.9260 ANGLE = 3635.3339 DIHED = 5385.7806 1-4 NB = 1781.7407 1-4 EEL = 24387.1576 VDWAALS = 52940.8058 EELEC = -485978.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 146685.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318210.6960 EKtot = 78400.0523 EPtot = -396610.7483 BOND = 1367.0219 ANGLE = 3646.6443 DIHED = 5387.3897 1-4 NB = 1754.2323 1-4 EEL = 24333.6158 VDWAALS = 51973.4027 EELEC = -485073.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 146686.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318209.7445 EKtot = 78041.8764 EPtot = -396251.6209 BOND = 1393.8279 ANGLE = 3642.2613 DIHED = 5363.2808 1-4 NB = 1758.2782 1-4 EEL = 24365.0356 VDWAALS = 52053.2289 EELEC = -484827.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 146687.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318210.7860 EKtot = 78252.8455 EPtot = -396463.6315 BOND = 1390.2205 ANGLE = 3773.4041 DIHED = 5389.7662 1-4 NB = 1773.2604 1-4 EEL = 24274.6883 VDWAALS = 52532.8897 EELEC = -485597.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 146688.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318209.8868 EKtot = 78121.2573 EPtot = -396331.1441 BOND = 1364.5695 ANGLE = 3706.6641 DIHED = 5361.7460 1-4 NB = 1803.3348 1-4 EEL = 24369.9030 VDWAALS = 52504.4431 EELEC = -485441.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 146689.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318208.5266 EKtot = 78426.6318 EPtot = -396635.1584 BOND = 1438.3671 ANGLE = 3746.9850 DIHED = 5352.7406 1-4 NB = 1754.1681 1-4 EEL = 24280.0058 VDWAALS = 51808.5613 EELEC = -485015.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 146690.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318210.2113 EKtot = 77959.2220 EPtot = -396169.4333 BOND = 1387.7165 ANGLE = 3757.6810 DIHED = 5405.0573 1-4 NB = 1770.0578 1-4 EEL = 24270.7087 VDWAALS = 52751.1986 EELEC = -485511.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 146691.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318210.2500 EKtot = 77928.9591 EPtot = -396139.2091 BOND = 1362.9283 ANGLE = 3753.0956 DIHED = 5395.2977 1-4 NB = 1786.2953 1-4 EEL = 24409.9075 VDWAALS = 51983.4327 EELEC = -484830.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 146692.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318207.5860 EKtot = 77977.7304 EPtot = -396185.3164 BOND = 1463.8222 ANGLE = 3655.5614 DIHED = 5395.3920 1-4 NB = 1756.8420 1-4 EEL = 24300.0751 VDWAALS = 52847.2939 EELEC = -485604.3030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 146693.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318211.3088 EKtot = 78584.4068 EPtot = -396795.7156 BOND = 1390.1522 ANGLE = 3647.7934 DIHED = 5377.6829 1-4 NB = 1809.9604 1-4 EEL = 24396.3448 VDWAALS = 52303.3228 EELEC = -485720.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 146694.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318211.6724 EKtot = 78100.6259 EPtot = -396312.2983 BOND = 1332.3961 ANGLE = 3724.9282 DIHED = 5364.3864 1-4 NB = 1767.3365 1-4 EEL = 24360.2060 VDWAALS = 52495.7554 EELEC = -485357.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 146695.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318210.2016 EKtot = 78061.0618 EPtot = -396271.2634 BOND = 1394.1003 ANGLE = 3718.8883 DIHED = 5369.7133 1-4 NB = 1783.8822 1-4 EEL = 24288.1862 VDWAALS = 52177.6434 EELEC = -485003.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 146696.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318209.8437 EKtot = 78081.9648 EPtot = -396291.8085 BOND = 1331.9348 ANGLE = 3705.8087 DIHED = 5374.8701 1-4 NB = 1796.5737 1-4 EEL = 24325.9411 VDWAALS = 52391.9811 EELEC = -485218.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 146697.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318208.7179 EKtot = 77976.6011 EPtot = -396185.3190 BOND = 1381.1312 ANGLE = 3721.6346 DIHED = 5378.6500 1-4 NB = 1801.4400 1-4 EEL = 24363.2651 VDWAALS = 52041.0758 EELEC = -484872.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 146698.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318207.8819 EKtot = 77763.4141 EPtot = -395971.2960 BOND = 1373.1297 ANGLE = 3688.4672 DIHED = 5373.5231 1-4 NB = 1767.7491 1-4 EEL = 24406.7475 VDWAALS = 52515.2459 EELEC = -485096.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 146699.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318209.6829 EKtot = 78149.4546 EPtot = -396359.1375 BOND = 1372.2932 ANGLE = 3715.3671 DIHED = 5329.5663 1-4 NB = 1790.9005 1-4 EEL = 24304.8538 VDWAALS = 52410.5679 EELEC = -485282.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 146700.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318208.6175 EKtot = 77756.8549 EPtot = -395965.4724 BOND = 1366.0440 ANGLE = 3805.7837 DIHED = 5385.9091 1-4 NB = 1800.1333 1-4 EEL = 24336.8067 VDWAALS = 52637.0141 EELEC = -485297.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 146701.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318211.5916 EKtot = 78162.7197 EPtot = -396374.3113 BOND = 1390.6681 ANGLE = 3643.0345 DIHED = 5389.6579 1-4 NB = 1780.0691 1-4 EEL = 24378.6147 VDWAALS = 52017.5444 EELEC = -484973.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 146702.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318210.3161 EKtot = 77967.3847 EPtot = -396177.7008 BOND = 1383.7253 ANGLE = 3743.6007 DIHED = 5377.0997 1-4 NB = 1796.1718 1-4 EEL = 24317.2131 VDWAALS = 52667.6607 EELEC = -485463.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 146703.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318208.4562 EKtot = 78155.3141 EPtot = -396363.7703 BOND = 1419.0074 ANGLE = 3738.6156 DIHED = 5374.1180 1-4 NB = 1773.7264 1-4 EEL = 24295.6038 VDWAALS = 53155.7492 EELEC = -486120.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 146704.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318210.8274 EKtot = 78232.2117 EPtot = -396443.0391 BOND = 1429.2300 ANGLE = 3770.6262 DIHED = 5418.8379 1-4 NB = 1765.5371 1-4 EEL = 24334.0900 VDWAALS = 52690.5230 EELEC = -485851.8834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 146705.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318210.3191 EKtot = 78048.2093 EPtot = -396258.5284 BOND = 1381.5758 ANGLE = 3668.1797 DIHED = 5356.1995 1-4 NB = 1781.2058 1-4 EEL = 24345.8425 VDWAALS = 52845.7841 EELEC = -485637.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 146706.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318209.8904 EKtot = 78142.9808 EPtot = -396352.8712 BOND = 1413.5548 ANGLE = 3721.5267 DIHED = 5386.3519 1-4 NB = 1757.1971 1-4 EEL = 24334.0443 VDWAALS = 52456.5223 EELEC = -485422.0683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 146707.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318210.9690 EKtot = 78060.6657 EPtot = -396271.6348 BOND = 1387.3935 ANGLE = 3689.8413 DIHED = 5383.2054 1-4 NB = 1775.1636 1-4 EEL = 24335.9907 VDWAALS = 51974.3385 EELEC = -484817.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 146708.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318208.9111 EKtot = 78026.2616 EPtot = -396235.1727 BOND = 1369.9788 ANGLE = 3625.8253 DIHED = 5384.7859 1-4 NB = 1808.5086 1-4 EEL = 24410.6385 VDWAALS = 52487.0124 EELEC = -485321.9222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6203E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 146709.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318209.7873 EKtot = 77912.4229 EPtot = -396122.2102 BOND = 1364.6649 ANGLE = 3683.9004 DIHED = 5405.1108 1-4 NB = 1783.2744 1-4 EEL = 24398.2839 VDWAALS = 52058.3046 EELEC = -484815.7493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 146710.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318209.9444 EKtot = 78047.4257 EPtot = -396257.3701 BOND = 1378.3946 ANGLE = 3678.9428 DIHED = 5370.9698 1-4 NB = 1797.9165 1-4 EEL = 24377.3910 VDWAALS = 52267.0104 EELEC = -485127.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 146711.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318209.2206 EKtot = 78355.8358 EPtot = -396565.0565 BOND = 1416.1140 ANGLE = 3685.9112 DIHED = 5363.1008 1-4 NB = 1764.2092 1-4 EEL = 24320.3326 VDWAALS = 52397.7260 EELEC = -485512.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 146712.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318210.1076 EKtot = 78295.4636 EPtot = -396505.5712 BOND = 1331.1375 ANGLE = 3678.1290 DIHED = 5371.4018 1-4 NB = 1804.6397 1-4 EEL = 24353.2253 VDWAALS = 52759.4664 EELEC = -485803.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 146713.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318210.8473 EKtot = 78041.8865 EPtot = -396252.7338 BOND = 1371.0670 ANGLE = 3702.0601 DIHED = 5377.5473 1-4 NB = 1782.5244 1-4 EEL = 24364.2736 VDWAALS = 52658.4096 EELEC = -485508.6157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 146714.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318211.4064 EKtot = 77960.5651 EPtot = -396171.9715 BOND = 1445.7941 ANGLE = 3560.5845 DIHED = 5387.2415 1-4 NB = 1772.3601 1-4 EEL = 24338.0433 VDWAALS = 51871.8249 EELEC = -484547.8200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 146715.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318212.9700 EKtot = 78249.6855 EPtot = -396462.6555 BOND = 1449.7512 ANGLE = 3613.6473 DIHED = 5389.4019 1-4 NB = 1783.2748 1-4 EEL = 24320.2399 VDWAALS = 52636.1891 EELEC = -485655.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 146716.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318210.6547 EKtot = 78318.1896 EPtot = -396528.8443 BOND = 1422.6626 ANGLE = 3687.3583 DIHED = 5379.9911 1-4 NB = 1751.3532 1-4 EEL = 24224.2889 VDWAALS = 52509.6886 EELEC = -485504.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 146717.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318210.3703 EKtot = 78081.0609 EPtot = -396291.4312 BOND = 1383.5792 ANGLE = 3761.8762 DIHED = 5357.7700 1-4 NB = 1752.8669 1-4 EEL = 24330.3286 VDWAALS = 52434.5918 EELEC = -485312.4438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 146718.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318209.3998 EKtot = 77970.4591 EPtot = -396179.8588 BOND = 1423.3242 ANGLE = 3710.4224 DIHED = 5396.1654 1-4 NB = 1777.2129 1-4 EEL = 24363.3524 VDWAALS = 52267.3871 EELEC = -485117.7232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 146719.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318210.7791 EKtot = 78082.7710 EPtot = -396293.5501 BOND = 1412.3033 ANGLE = 3702.3654 DIHED = 5360.4870 1-4 NB = 1785.3993 1-4 EEL = 24434.3516 VDWAALS = 52478.5118 EELEC = -485466.9685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 146720.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318209.7559 EKtot = 78204.3741 EPtot = -396414.1300 BOND = 1390.0503 ANGLE = 3767.4968 DIHED = 5393.9302 1-4 NB = 1769.0981 1-4 EEL = 24373.4893 VDWAALS = 53168.8660 EELEC = -486277.0608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 146721.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318210.7385 EKtot = 78081.7096 EPtot = -396292.4482 BOND = 1385.5834 ANGLE = 3646.2115 DIHED = 5373.3630 1-4 NB = 1805.4324 1-4 EEL = 24398.3329 VDWAALS = 52116.1627 EELEC = -485017.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 146722.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318209.9521 EKtot = 77964.5079 EPtot = -396174.4600 BOND = 1371.0292 ANGLE = 3678.7847 DIHED = 5340.6218 1-4 NB = 1790.7699 1-4 EEL = 24401.6809 VDWAALS = 52382.5338 EELEC = -485139.8804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 146723.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318208.3114 EKtot = 78392.1106 EPtot = -396600.4220 BOND = 1368.0538 ANGLE = 3729.6523 DIHED = 5354.7868 1-4 NB = 1773.2171 1-4 EEL = 24339.5958 VDWAALS = 52285.1681 EELEC = -485450.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 146724.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318208.6802 EKtot = 77975.0902 EPtot = -396183.7704 BOND = 1457.1687 ANGLE = 3631.1008 DIHED = 5388.8004 1-4 NB = 1774.9966 1-4 EEL = 24237.4768 VDWAALS = 52604.6865 EELEC = -485278.0002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 146725.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318208.4101 EKtot = 77756.0511 EPtot = -395964.4612 BOND = 1414.5592 ANGLE = 3680.0078 DIHED = 5393.4035 1-4 NB = 1783.0679 1-4 EEL = 24336.4101 VDWAALS = 52196.4492 EELEC = -484768.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 146726.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318210.2529 EKtot = 78070.7178 EPtot = -396280.9707 BOND = 1390.7541 ANGLE = 3658.0061 DIHED = 5376.1108 1-4 NB = 1790.4166 1-4 EEL = 24358.4341 VDWAALS = 52049.6530 EELEC = -484904.3454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 146727.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318210.8549 EKtot = 78258.1480 EPtot = -396469.0028 BOND = 1386.6362 ANGLE = 3633.2631 DIHED = 5397.0448 1-4 NB = 1780.3923 1-4 EEL = 24304.5157 VDWAALS = 52632.4337 EELEC = -485603.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 146728.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318210.1496 EKtot = 78186.9783 EPtot = -396397.1279 BOND = 1390.3569 ANGLE = 3755.8166 DIHED = 5345.8839 1-4 NB = 1737.7619 1-4 EEL = 24325.5228 VDWAALS = 53094.0075 EELEC = -486046.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 146729.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318208.8971 EKtot = 78193.5242 EPtot = -396402.4213 BOND = 1330.3680 ANGLE = 3754.7316 DIHED = 5410.4915 1-4 NB = 1809.7227 1-4 EEL = 24313.0865 VDWAALS = 52968.1088 EELEC = -485988.9304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 146730.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318209.8880 EKtot = 77761.5595 EPtot = -395971.4475 BOND = 1347.0215 ANGLE = 3718.7345 DIHED = 5381.5607 1-4 NB = 1801.0615 1-4 EEL = 24484.6247 VDWAALS = 52036.4214 EELEC = -484740.8719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 146731.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318209.8938 EKtot = 77740.8977 EPtot = -395950.7915 BOND = 1445.1759 ANGLE = 3745.6399 DIHED = 5411.6083 1-4 NB = 1761.3213 1-4 EEL = 24423.4629 VDWAALS = 52818.3264 EELEC = -485556.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 146732.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318208.7606 EKtot = 77799.9378 EPtot = -396008.6984 BOND = 1422.0726 ANGLE = 3734.2390 DIHED = 5369.2517 1-4 NB = 1784.0356 1-4 EEL = 24354.9572 VDWAALS = 52960.9669 EELEC = -485634.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 146733.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318210.0064 EKtot = 78203.6621 EPtot = -396413.6685 BOND = 1382.1602 ANGLE = 3735.3831 DIHED = 5381.1140 1-4 NB = 1778.2965 1-4 EEL = 24355.6769 VDWAALS = 52825.2899 EELEC = -485871.5890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 146734.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318212.3550 EKtot = 78056.6444 EPtot = -396268.9993 BOND = 1333.7112 ANGLE = 3715.4514 DIHED = 5385.8705 1-4 NB = 1789.4763 1-4 EEL = 24310.3608 VDWAALS = 52618.7399 EELEC = -485422.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 146735.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318211.7209 EKtot = 78336.0848 EPtot = -396547.8057 BOND = 1387.7761 ANGLE = 3714.3047 DIHED = 5373.7246 1-4 NB = 1776.5056 1-4 EEL = 24342.3534 VDWAALS = 52095.5352 EELEC = -485238.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 146736.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318210.1708 EKtot = 77734.5820 EPtot = -395944.7529 BOND = 1380.4149 ANGLE = 3671.4440 DIHED = 5383.8148 1-4 NB = 1804.6797 1-4 EEL = 24359.9288 VDWAALS = 52528.1093 EELEC = -485073.1444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 146737.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318210.0530 EKtot = 77882.2128 EPtot = -396092.2658 BOND = 1379.7471 ANGLE = 3733.4128 DIHED = 5409.2090 1-4 NB = 1762.8416 1-4 EEL = 24307.4486 VDWAALS = 52617.4248 EELEC = -485302.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 146738.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318209.6016 EKtot = 78170.9069 EPtot = -396380.5085 BOND = 1413.7700 ANGLE = 3723.0355 DIHED = 5382.4269 1-4 NB = 1771.7024 1-4 EEL = 24291.5671 VDWAALS = 51959.0917 EELEC = -484922.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 146739.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318211.5099 EKtot = 78334.1496 EPtot = -396545.6595 BOND = 1367.1897 ANGLE = 3724.9388 DIHED = 5372.5258 1-4 NB = 1792.9270 1-4 EEL = 24328.9742 VDWAALS = 52830.4958 EELEC = -485962.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 146740.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318211.8192 EKtot = 78119.4423 EPtot = -396331.2615 BOND = 1360.5496 ANGLE = 3663.1010 DIHED = 5370.5593 1-4 NB = 1809.2467 1-4 EEL = 24401.4011 VDWAALS = 52342.8425 EELEC = -485278.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 146741.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318210.1824 EKtot = 78064.4615 EPtot = -396274.6439 BOND = 1341.3734 ANGLE = 3723.3550 DIHED = 5402.7999 1-4 NB = 1812.6771 1-4 EEL = 24288.9189 VDWAALS = 52831.8081 EELEC = -485675.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 146742.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318210.1282 EKtot = 78060.6421 EPtot = -396270.7704 BOND = 1360.8965 ANGLE = 3753.9455 DIHED = 5375.3632 1-4 NB = 1789.0348 1-4 EEL = 24308.0162 VDWAALS = 52596.9036 EELEC = -485454.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 146743.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318210.1551 EKtot = 77921.5451 EPtot = -396131.7003 BOND = 1388.6562 ANGLE = 3706.2708 DIHED = 5344.7196 1-4 NB = 1754.4385 1-4 EEL = 24310.6470 VDWAALS = 52216.2927 EELEC = -484852.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 146744.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318211.2795 EKtot = 77906.2059 EPtot = -396117.4854 BOND = 1369.6687 ANGLE = 3724.5880 DIHED = 5393.2304 1-4 NB = 1815.0146 1-4 EEL = 24314.2456 VDWAALS = 52370.7967 EELEC = -485105.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 146745.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318210.7107 EKtot = 78053.8364 EPtot = -396264.5471 BOND = 1376.3706 ANGLE = 3677.9318 DIHED = 5370.5935 1-4 NB = 1820.3551 1-4 EEL = 24343.2912 VDWAALS = 52457.3707 EELEC = -485310.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 146746.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318210.9179 EKtot = 77940.1158 EPtot = -396151.0338 BOND = 1396.9653 ANGLE = 3716.8089 DIHED = 5353.1815 1-4 NB = 1777.7881 1-4 EEL = 24297.9545 VDWAALS = 52094.0201 EELEC = -484787.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 146747.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318208.9749 EKtot = 77739.8513 EPtot = -395948.8262 BOND = 1380.2130 ANGLE = 3705.4107 DIHED = 5398.9318 1-4 NB = 1759.4632 1-4 EEL = 24322.0806 VDWAALS = 52330.5434 EELEC = -484845.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 146748.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318209.1748 EKtot = 77884.0609 EPtot = -396093.2357 BOND = 1363.9904 ANGLE = 3718.5731 DIHED = 5333.6552 1-4 NB = 1793.0203 1-4 EEL = 24361.9561 VDWAALS = 52377.2242 EELEC = -485041.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 146749.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318210.7933 EKtot = 78340.1783 EPtot = -396550.9716 BOND = 1352.3135 ANGLE = 3697.2335 DIHED = 5346.1581 1-4 NB = 1817.6110 1-4 EEL = 24308.5947 VDWAALS = 52338.8988 EELEC = -485411.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 146750.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318211.5488 EKtot = 78070.5648 EPtot = -396282.1136 BOND = 1435.7856 ANGLE = 3638.0558 DIHED = 5371.7401 1-4 NB = 1769.0131 1-4 EEL = 24286.0126 VDWAALS = 52183.4831 EELEC = -484966.2039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 146751.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318210.0227 EKtot = 78069.1040 EPtot = -396279.1267 BOND = 1414.3911 ANGLE = 3761.9946 DIHED = 5349.7599 1-4 NB = 1781.2719 1-4 EEL = 24296.2820 VDWAALS = 52252.5448 EELEC = -485135.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 146752.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318210.1111 EKtot = 77926.8415 EPtot = -396136.9526 BOND = 1389.4175 ANGLE = 3690.3830 DIHED = 5394.9953 1-4 NB = 1762.7987 1-4 EEL = 24274.7372 VDWAALS = 52539.9298 EELEC = -485189.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 146753.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318211.1598 EKtot = 78552.1946 EPtot = -396763.3543 BOND = 1375.7654 ANGLE = 3660.4729 DIHED = 5357.2575 1-4 NB = 1784.5927 1-4 EEL = 24311.9277 VDWAALS = 52296.3503 EELEC = -485549.7208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 146754.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318209.9606 EKtot = 78146.2326 EPtot = -396356.1932 BOND = 1327.7864 ANGLE = 3708.2427 DIHED = 5378.7992 1-4 NB = 1777.7548 1-4 EEL = 24310.1541 VDWAALS = 52601.0136 EELEC = -485459.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 146755.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318208.7120 EKtot = 78076.7315 EPtot = -396285.4435 BOND = 1389.8095 ANGLE = 3679.3280 DIHED = 5362.9575 1-4 NB = 1809.9281 1-4 EEL = 24328.3442 VDWAALS = 52877.8008 EELEC = -485733.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 146756.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318209.5332 EKtot = 78006.8224 EPtot = -396216.3556 BOND = 1350.2295 ANGLE = 3703.6608 DIHED = 5384.7028 1-4 NB = 1781.4494 1-4 EEL = 24282.5061 VDWAALS = 52310.8732 EELEC = -485029.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 146757.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318211.7567 EKtot = 78278.6390 EPtot = -396490.3957 BOND = 1366.6510 ANGLE = 3676.0794 DIHED = 5355.8203 1-4 NB = 1764.5569 1-4 EEL = 24353.3962 VDWAALS = 51670.8336 EELEC = -484677.7330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 146758.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318209.6670 EKtot = 78081.5994 EPtot = -396291.2664 BOND = 1361.7983 ANGLE = 3678.6367 DIHED = 5353.6262 1-4 NB = 1793.2868 1-4 EEL = 24311.3367 VDWAALS = 52367.3382 EELEC = -485157.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 146759.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318210.8341 EKtot = 78225.0479 EPtot = -396435.8820 BOND = 1380.0197 ANGLE = 3729.6505 DIHED = 5343.4279 1-4 NB = 1758.5206 1-4 EEL = 24286.3190 VDWAALS = 52668.0115 EELEC = -485601.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 146760.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318211.2617 EKtot = 78104.2927 EPtot = -396315.5544 BOND = 1384.4431 ANGLE = 3601.1830 DIHED = 5348.0851 1-4 NB = 1789.1894 1-4 EEL = 24375.9292 VDWAALS = 51703.4923 EELEC = -484517.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 146761.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318209.7589 EKtot = 77891.0069 EPtot = -396100.7658 BOND = 1383.5827 ANGLE = 3614.9199 DIHED = 5303.2457 1-4 NB = 1814.4537 1-4 EEL = 24348.2524 VDWAALS = 52135.9030 EELEC = -484701.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3550E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 146762.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318210.3507 EKtot = 78018.2365 EPtot = -396228.5872 BOND = 1420.4056 ANGLE = 3688.6519 DIHED = 5356.6511 1-4 NB = 1770.5956 1-4 EEL = 24315.6962 VDWAALS = 51883.6148 EELEC = -484664.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 146763.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318209.8442 EKtot = 78014.8989 EPtot = -396224.7431 BOND = 1391.2373 ANGLE = 3623.6883 DIHED = 5372.6842 1-4 NB = 1827.2755 1-4 EEL = 24378.3056 VDWAALS = 52528.1728 EELEC = -485346.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 146764.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318210.7466 EKtot = 78075.7553 EPtot = -396286.5018 BOND = 1344.4212 ANGLE = 3674.3131 DIHED = 5411.8784 1-4 NB = 1793.1756 1-4 EEL = 24339.7145 VDWAALS = 52106.8241 EELEC = -484956.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 146765.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318210.4681 EKtot = 78093.2238 EPtot = -396303.6919 BOND = 1421.8888 ANGLE = 3684.1496 DIHED = 5416.2765 1-4 NB = 1759.5404 1-4 EEL = 24296.2020 VDWAALS = 52542.6763 EELEC = -485424.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 146766.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318209.7041 EKtot = 78048.5359 EPtot = -396258.2400 BOND = 1363.9880 ANGLE = 3648.0577 DIHED = 5364.4256 1-4 NB = 1803.3389 1-4 EEL = 24301.6658 VDWAALS = 52061.0250 EELEC = -484800.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 146767.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318212.0701 EKtot = 78317.2003 EPtot = -396529.2704 BOND = 1429.2355 ANGLE = 3638.8792 DIHED = 5390.6186 1-4 NB = 1745.4471 1-4 EEL = 24292.3026 VDWAALS = 52546.6337 EELEC = -485572.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 146768.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318209.5239 EKtot = 78062.5942 EPtot = -396272.1181 BOND = 1390.3028 ANGLE = 3723.0717 DIHED = 5373.0692 1-4 NB = 1782.1290 1-4 EEL = 24271.7909 VDWAALS = 52291.4844 EELEC = -485103.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 146769.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318210.2763 EKtot = 78086.8246 EPtot = -396297.1010 BOND = 1379.1099 ANGLE = 3679.8544 DIHED = 5359.5876 1-4 NB = 1778.8512 1-4 EEL = 24267.6035 VDWAALS = 52773.8188 EELEC = -485535.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 146770.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318211.4030 EKtot = 78123.9797 EPtot = -396335.3828 BOND = 1399.3257 ANGLE = 3644.7384 DIHED = 5307.4658 1-4 NB = 1815.5979 1-4 EEL = 24285.4228 VDWAALS = 52494.4190 EELEC = -485282.3524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 146771.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318209.8262 EKtot = 78148.8933 EPtot = -396358.7194 BOND = 1410.2496 ANGLE = 3734.5738 DIHED = 5406.5214 1-4 NB = 1782.0214 1-4 EEL = 24310.1720 VDWAALS = 52551.7972 EELEC = -485554.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 146772.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318209.4331 EKtot = 77927.6737 EPtot = -396137.1069 BOND = 1419.5352 ANGLE = 3736.3242 DIHED = 5367.9157 1-4 NB = 1799.6321 1-4 EEL = 24253.0027 VDWAALS = 52610.9085 EELEC = -485324.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 146773.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318209.7752 EKtot = 78125.5416 EPtot = -396335.3168 BOND = 1392.7137 ANGLE = 3728.2164 DIHED = 5373.1532 1-4 NB = 1822.1694 1-4 EEL = 24247.7768 VDWAALS = 53038.1330 EELEC = -485937.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 146774.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318209.3571 EKtot = 78067.7586 EPtot = -396277.1157 BOND = 1358.8339 ANGLE = 3704.2012 DIHED = 5381.2962 1-4 NB = 1805.8926 1-4 EEL = 24312.9442 VDWAALS = 52436.9146 EELEC = -485277.1984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 146775.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318209.9412 EKtot = 77937.4571 EPtot = -396147.3983 BOND = 1362.7402 ANGLE = 3720.1441 DIHED = 5422.9764 1-4 NB = 1795.6263 1-4 EEL = 24251.0444 VDWAALS = 52147.3498 EELEC = -484847.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 146776.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318209.6991 EKtot = 78005.2471 EPtot = -396214.9462 BOND = 1367.0692 ANGLE = 3752.2693 DIHED = 5361.9282 1-4 NB = 1801.2050 1-4 EEL = 24325.2041 VDWAALS = 52387.3322 EELEC = -485209.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 146777.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318210.3741 EKtot = 78467.3639 EPtot = -396677.7379 BOND = 1423.3325 ANGLE = 3624.0584 DIHED = 5393.9601 1-4 NB = 1791.0787 1-4 EEL = 24359.0864 VDWAALS = 52968.3512 EELEC = -486237.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 146778.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318210.7642 EKtot = 78267.0443 EPtot = -396477.8085 BOND = 1348.8514 ANGLE = 3726.6011 DIHED = 5359.8879 1-4 NB = 1796.6691 1-4 EEL = 24304.4454 VDWAALS = 52809.5637 EELEC = -485823.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 146779.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318209.5590 EKtot = 78027.3968 EPtot = -396236.9558 BOND = 1375.7611 ANGLE = 3699.3853 DIHED = 5389.3677 1-4 NB = 1807.7933 1-4 EEL = 24368.8990 VDWAALS = 52024.5692 EELEC = -484902.7315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7104E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 146780.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318209.9512 EKtot = 78009.1033 EPtot = -396219.0545 BOND = 1365.3204 ANGLE = 3693.2686 DIHED = 5375.9784 1-4 NB = 1790.7092 1-4 EEL = 24296.5377 VDWAALS = 52188.2109 EELEC = -484929.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 146781.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318211.3706 EKtot = 77990.8423 EPtot = -396202.2129 BOND = 1359.5684 ANGLE = 3716.5030 DIHED = 5373.8739 1-4 NB = 1773.6073 1-4 EEL = 24248.8183 VDWAALS = 52624.7898 EELEC = -485299.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 146782.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318209.8929 EKtot = 78259.4975 EPtot = -396469.3903 BOND = 1330.5513 ANGLE = 3744.7802 DIHED = 5365.0458 1-4 NB = 1795.7485 1-4 EEL = 24348.5777 VDWAALS = 52337.8928 EELEC = -485391.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 146783.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318209.8194 EKtot = 78041.9677 EPtot = -396251.7871 BOND = 1389.9591 ANGLE = 3678.0019 DIHED = 5379.9123 1-4 NB = 1785.7361 1-4 EEL = 24322.5186 VDWAALS = 52363.0867 EELEC = -485171.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 146784.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318210.5790 EKtot = 78067.3276 EPtot = -396277.9066 BOND = 1380.1476 ANGLE = 3667.5259 DIHED = 5351.0174 1-4 NB = 1803.6244 1-4 EEL = 24337.9147 VDWAALS = 52317.2637 EELEC = -485135.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 146785.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318209.9399 EKtot = 77844.2325 EPtot = -396054.1723 BOND = 1383.4227 ANGLE = 3784.1950 DIHED = 5338.6350 1-4 NB = 1785.8796 1-4 EEL = 24315.3258 VDWAALS = 52186.9259 EELEC = -484848.5564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 146786.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318211.4843 EKtot = 78021.0394 EPtot = -396232.5237 BOND = 1370.6547 ANGLE = 3768.2252 DIHED = 5372.0388 1-4 NB = 1794.8733 1-4 EEL = 24390.6735 VDWAALS = 52244.3441 EELEC = -485173.3333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 146787.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318211.7169 EKtot = 78271.5246 EPtot = -396483.2415 BOND = 1401.4803 ANGLE = 3734.6366 DIHED = 5349.6750 1-4 NB = 1798.3998 1-4 EEL = 24340.2201 VDWAALS = 52508.6477 EELEC = -485616.3011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 146788.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318211.0701 EKtot = 78165.0979 EPtot = -396376.1680 BOND = 1426.2748 ANGLE = 3731.9632 DIHED = 5348.4757 1-4 NB = 1758.5844 1-4 EEL = 24315.2120 VDWAALS = 52761.5773 EELEC = -485718.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 146789.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318212.1231 EKtot = 78355.6307 EPtot = -396567.7538 BOND = 1431.2374 ANGLE = 3734.7954 DIHED = 5359.1080 1-4 NB = 1780.6415 1-4 EEL = 24328.6669 VDWAALS = 52493.4178 EELEC = -485695.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 146790.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318209.3774 EKtot = 78143.8702 EPtot = -396353.2475 BOND = 1384.4542 ANGLE = 3723.5295 DIHED = 5347.8916 1-4 NB = 1771.4646 1-4 EEL = 24316.9048 VDWAALS = 51682.9757 EELEC = -484580.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 146791.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318209.6348 EKtot = 78029.2170 EPtot = -396238.8518 BOND = 1412.4034 ANGLE = 3800.8627 DIHED = 5408.7255 1-4 NB = 1793.4923 1-4 EEL = 24296.2217 VDWAALS = 52288.1657 EELEC = -485238.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 146792.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318212.4919 EKtot = 78215.5195 EPtot = -396428.0113 BOND = 1409.2299 ANGLE = 3689.8564 DIHED = 5376.7776 1-4 NB = 1776.5387 1-4 EEL = 24284.0857 VDWAALS = 52294.8661 EELEC = -485259.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 146793.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318211.3408 EKtot = 78151.8820 EPtot = -396363.2228 BOND = 1395.6487 ANGLE = 3732.0644 DIHED = 5381.2266 1-4 NB = 1774.2388 1-4 EEL = 24341.8931 VDWAALS = 52805.8547 EELEC = -485794.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 146794.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318211.4331 EKtot = 78039.3206 EPtot = -396250.7538 BOND = 1403.5127 ANGLE = 3744.8691 DIHED = 5440.8563 1-4 NB = 1797.2470 1-4 EEL = 24370.7201 VDWAALS = 52271.1504 EELEC = -485279.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 146795.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318211.5898 EKtot = 78120.0384 EPtot = -396331.6282 BOND = 1391.2438 ANGLE = 3695.2926 DIHED = 5391.9505 1-4 NB = 1804.4063 1-4 EEL = 24363.2370 VDWAALS = 52247.3610 EELEC = -485225.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 146796.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318212.4361 EKtot = 78347.6730 EPtot = -396560.1091 BOND = 1395.5305 ANGLE = 3667.4576 DIHED = 5384.3168 1-4 NB = 1816.5744 1-4 EEL = 24318.3152 VDWAALS = 52639.7622 EELEC = -485782.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 146797.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318210.1590 EKtot = 78096.5702 EPtot = -396306.7292 BOND = 1403.3921 ANGLE = 3806.4437 DIHED = 5384.7112 1-4 NB = 1782.6854 1-4 EEL = 24349.0914 VDWAALS = 52520.2656 EELEC = -485553.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 146798.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318210.5637 EKtot = 78106.2633 EPtot = -396316.8270 BOND = 1340.8638 ANGLE = 3762.5907 DIHED = 5381.8658 1-4 NB = 1803.3270 1-4 EEL = 24260.2429 VDWAALS = 52531.5358 EELEC = -485397.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 146799.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318209.5605 EKtot = 78089.7226 EPtot = -396299.2830 BOND = 1438.2985 ANGLE = 3794.8513 DIHED = 5347.5574 1-4 NB = 1773.2978 1-4 EEL = 24277.5079 VDWAALS = 52739.1256 EELEC = -485669.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 146800.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318210.9396 EKtot = 77911.2361 EPtot = -396122.1757 BOND = 1380.4942 ANGLE = 3725.9501 DIHED = 5339.4535 1-4 NB = 1814.8999 1-4 EEL = 24330.4408 VDWAALS = 53130.2160 EELEC = -485843.6303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5432E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 146800.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318210.0844 EKtot = 78094.1533 EPtot = -396304.2377 BOND = 1392.0599 ANGLE = 3715.1445 DIHED = 5382.9267 1-4 NB = 1785.2649 1-4 EEL = 24363.1013 VDWAALS = 52468.1226 EELEC = -485410.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7712E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 146800.000 TEMP(K) = 0.66 PRESS = 0.0 Etot = 1.0133 EKtot = 171.6921 EPtot = 172.0353 BOND = 30.8245 ANGLE = 46.3014 DIHED = 23.7306 1-4 NB = 18.1163 1-4 EEL = 45.3253 VDWAALS = 312.6715 EELEC = 387.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1283 Ewald error estimate: 0.4287E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9106.51 34.79 | Nonbond 16452.78 62.86 | Bond 3.18 0.01 | Angle 25.04 0.10 | Dihedral 99.26 0.38 | Shake 150.28 0.57 | RunMD 335.98 1.28 | Other 1.10 0.00 | ------------------------------ | Total 26174.13 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 895.82 3.42 | Build List 751.00 2.87 | --------------------------------- | Total 1646.82 6.29 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 9130.38 34.88 | Exclude Masked 193.75 0.74 | Other 1038.94 3.97 | --------------------------------- | Total 10363.07 39.59 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 291.94 1.12 | Grid Charges 235.91 0.90 | Scalar Sum 1045.92 4.00 | Gradient Sum 361.82 1.38 | FFT 2451.41 9.37 | --------------------------------- | Total 4386.99 16.76 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.49 0.18 | Image Reassign 8.89 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 55.45 0.21 | Master Setup CPU time: 0.98 seconds | Master NonSetup CPU time: 27579.26 seconds | Master Total CPU time: 27580.25 seconds 7.66 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 27687 seconds | Master Total wall time: 27688 seconds 7.69 hours