------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/24/2008 at 20:16:12 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod190.out | INPCRD: 123_1SVT_chainA_apo_prod189.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod190.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod190.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 =186800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 186801.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318173.3480 EKtot = 78344.1780 EPtot = -396517.5261 BOND = 1421.7405 ANGLE = 3722.6109 DIHED = 5359.6364 1-4 NB = 1776.8354 1-4 EEL = 24274.4004 VDWAALS = 52285.6261 EELEC = -485358.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 186802.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318174.3278 EKtot = 78037.0082 EPtot = -396211.3359 BOND = 1387.0427 ANGLE = 3683.7916 DIHED = 5349.0315 1-4 NB = 1770.2050 1-4 EEL = 24312.6230 VDWAALS = 52322.6500 EELEC = -485036.6796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 186803.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318173.5165 EKtot = 78249.9546 EPtot = -396423.4711 BOND = 1390.9730 ANGLE = 3631.6980 DIHED = 5360.2157 1-4 NB = 1785.4481 1-4 EEL = 24310.1482 VDWAALS = 52311.8756 EELEC = -485213.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 186804.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.7296 EKtot = 78060.2281 EPtot = -396233.9577 BOND = 1364.9608 ANGLE = 3690.0399 DIHED = 5378.5786 1-4 NB = 1757.8559 1-4 EEL = 24311.6636 VDWAALS = 51940.0120 EELEC = -484677.0686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 186805.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318171.6993 EKtot = 78034.2351 EPtot = -396205.9343 BOND = 1389.4358 ANGLE = 3699.2626 DIHED = 5392.7960 1-4 NB = 1761.3023 1-4 EEL = 24307.8925 VDWAALS = 52717.9116 EELEC = -485474.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 186806.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318173.4429 EKtot = 78582.8024 EPtot = -396756.2453 BOND = 1387.4653 ANGLE = 3672.2105 DIHED = 5360.9191 1-4 NB = 1792.8554 1-4 EEL = 24299.5623 VDWAALS = 52460.6357 EELEC = -485729.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 186807.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318173.1367 EKtot = 78055.6146 EPtot = -396228.7512 BOND = 1375.4782 ANGLE = 3624.7667 DIHED = 5404.7211 1-4 NB = 1794.9825 1-4 EEL = 24285.8426 VDWAALS = 52677.5310 EELEC = -485392.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 186808.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318172.4735 EKtot = 78226.7253 EPtot = -396399.1987 BOND = 1361.4829 ANGLE = 3736.4109 DIHED = 5370.9197 1-4 NB = 1814.8890 1-4 EEL = 24297.4575 VDWAALS = 52604.7526 EELEC = -485585.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 186809.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318172.7302 EKtot = 77923.4779 EPtot = -396096.2081 BOND = 1333.4209 ANGLE = 3661.6334 DIHED = 5438.9418 1-4 NB = 1803.0186 1-4 EEL = 24329.7278 VDWAALS = 52386.3528 EELEC = -485049.3034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 186810.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318173.2839 EKtot = 78101.0045 EPtot = -396274.2884 BOND = 1385.1833 ANGLE = 3709.4111 DIHED = 5387.9797 1-4 NB = 1787.5913 1-4 EEL = 24350.2681 VDWAALS = 52594.4725 EELEC = -485489.1943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3822E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 186811.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318174.4817 EKtot = 78347.2293 EPtot = -396521.7111 BOND = 1393.3437 ANGLE = 3671.3621 DIHED = 5390.8923 1-4 NB = 1778.1501 1-4 EEL = 24337.6395 VDWAALS = 52732.6376 EELEC = -485825.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 186812.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318172.6354 EKtot = 78254.9275 EPtot = -396427.5629 BOND = 1435.5763 ANGLE = 3649.7481 DIHED = 5403.7593 1-4 NB = 1779.8517 1-4 EEL = 24333.6851 VDWAALS = 52784.2947 EELEC = -485814.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 186813.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318172.7667 EKtot = 78343.3379 EPtot = -396516.1046 BOND = 1391.1845 ANGLE = 3691.0794 DIHED = 5370.7231 1-4 NB = 1769.7239 1-4 EEL = 24279.8224 VDWAALS = 52918.0711 EELEC = -485936.7089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 186814.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.3836 EKtot = 78059.8036 EPtot = -396233.1872 BOND = 1416.8852 ANGLE = 3604.2801 DIHED = 5394.2886 1-4 NB = 1786.2339 1-4 EEL = 24314.3687 VDWAALS = 52478.4433 EELEC = -485227.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 186815.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318173.5738 EKtot = 77976.0546 EPtot = -396149.6284 BOND = 1438.7819 ANGLE = 3687.4503 DIHED = 5371.5598 1-4 NB = 1755.8643 1-4 EEL = 24335.8436 VDWAALS = 52189.5897 EELEC = -484928.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 186816.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318172.9125 EKtot = 78298.2907 EPtot = -396471.2032 BOND = 1347.4062 ANGLE = 3749.8233 DIHED = 5388.2271 1-4 NB = 1792.0156 1-4 EEL = 24344.7555 VDWAALS = 52347.5322 EELEC = -485440.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 186817.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318172.3756 EKtot = 78236.8641 EPtot = -396409.2397 BOND = 1391.9078 ANGLE = 3764.9498 DIHED = 5352.0277 1-4 NB = 1785.5233 1-4 EEL = 24346.1468 VDWAALS = 52312.5096 EELEC = -485362.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 186818.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318175.5035 EKtot = 78202.6085 EPtot = -396378.1120 BOND = 1376.9975 ANGLE = 3647.2417 DIHED = 5434.2002 1-4 NB = 1819.0490 1-4 EEL = 24304.4045 VDWAALS = 52329.3675 EELEC = -485289.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 186819.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318173.3013 EKtot = 77812.3820 EPtot = -395985.6833 BOND = 1448.8043 ANGLE = 3680.9977 DIHED = 5352.3757 1-4 NB = 1766.5264 1-4 EEL = 24384.6709 VDWAALS = 52487.6848 EELEC = -485106.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 186820.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318173.9617 EKtot = 77970.5190 EPtot = -396144.4807 BOND = 1390.7742 ANGLE = 3683.9378 DIHED = 5387.2095 1-4 NB = 1790.7592 1-4 EEL = 24327.9383 VDWAALS = 51860.8330 EELEC = -484585.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 186821.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318173.0348 EKtot = 77749.6966 EPtot = -395922.7314 BOND = 1458.2650 ANGLE = 3715.8657 DIHED = 5405.4510 1-4 NB = 1781.1406 1-4 EEL = 24291.5581 VDWAALS = 52818.6922 EELEC = -485393.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 186822.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318171.8155 EKtot = 78110.0869 EPtot = -396281.9024 BOND = 1414.5178 ANGLE = 3712.4756 DIHED = 5354.7700 1-4 NB = 1816.8005 1-4 EEL = 24258.7968 VDWAALS = 52608.4959 EELEC = -485447.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 186823.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318172.4336 EKtot = 78168.5186 EPtot = -396340.9522 BOND = 1460.7264 ANGLE = 3746.1857 DIHED = 5369.7153 1-4 NB = 1757.2065 1-4 EEL = 24324.6522 VDWAALS = 52700.2664 EELEC = -485699.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 186824.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318172.4811 EKtot = 77959.6082 EPtot = -396132.0894 BOND = 1351.7802 ANGLE = 3695.4203 DIHED = 5364.7877 1-4 NB = 1777.3723 1-4 EEL = 24277.7378 VDWAALS = 52052.0089 EELEC = -484651.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 186825.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318171.4971 EKtot = 78114.0105 EPtot = -396285.5076 BOND = 1373.1236 ANGLE = 3703.8057 DIHED = 5401.5981 1-4 NB = 1814.8496 1-4 EEL = 24340.7081 VDWAALS = 52672.7603 EELEC = -485592.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 186826.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318173.1734 EKtot = 78056.7929 EPtot = -396229.9663 BOND = 1351.5763 ANGLE = 3618.1218 DIHED = 5379.3353 1-4 NB = 1791.2634 1-4 EEL = 24281.7207 VDWAALS = 52057.5642 EELEC = -484709.5481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7578E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 186827.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318173.1227 EKtot = 78385.9822 EPtot = -396559.1048 BOND = 1380.5996 ANGLE = 3705.7112 DIHED = 5340.3577 1-4 NB = 1794.3108 1-4 EEL = 24360.4645 VDWAALS = 52732.2281 EELEC = -485872.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 186828.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318173.1304 EKtot = 78075.2640 EPtot = -396248.3944 BOND = 1346.3054 ANGLE = 3666.5545 DIHED = 5377.7965 1-4 NB = 1818.8282 1-4 EEL = 24347.3860 VDWAALS = 52573.0846 EELEC = -485378.3497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 186829.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318172.9096 EKtot = 77998.3845 EPtot = -396171.2941 BOND = 1408.3493 ANGLE = 3680.5964 DIHED = 5419.0653 1-4 NB = 1787.6395 1-4 EEL = 24320.5851 VDWAALS = 52884.4682 EELEC = -485671.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 186830.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318172.6007 EKtot = 78419.8712 EPtot = -396592.4719 BOND = 1381.9431 ANGLE = 3765.1372 DIHED = 5325.0528 1-4 NB = 1755.4877 1-4 EEL = 24326.2388 VDWAALS = 52314.9713 EELEC = -485461.3028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 186831.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318173.3817 EKtot = 78207.4946 EPtot = -396380.8763 BOND = 1329.4644 ANGLE = 3694.0085 DIHED = 5368.6400 1-4 NB = 1794.9127 1-4 EEL = 24372.0722 VDWAALS = 52669.4803 EELEC = -485609.4544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 186832.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318172.4726 EKtot = 78028.1677 EPtot = -396200.6403 BOND = 1399.0675 ANGLE = 3690.0505 DIHED = 5394.7469 1-4 NB = 1800.2896 1-4 EEL = 24345.3941 VDWAALS = 52691.5242 EELEC = -485521.7132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 186833.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318171.8048 EKtot = 78190.9334 EPtot = -396362.7382 BOND = 1430.8547 ANGLE = 3683.4593 DIHED = 5407.1064 1-4 NB = 1776.2220 1-4 EEL = 24306.7495 VDWAALS = 52584.3276 EELEC = -485551.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 186834.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318174.3004 EKtot = 78165.9573 EPtot = -396340.2577 BOND = 1383.9803 ANGLE = 3614.6950 DIHED = 5391.6611 1-4 NB = 1791.2942 1-4 EEL = 24304.5728 VDWAALS = 52231.2926 EELEC = -485057.7536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 186835.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318172.9215 EKtot = 77927.4675 EPtot = -396100.3890 BOND = 1358.6972 ANGLE = 3702.8601 DIHED = 5404.9683 1-4 NB = 1796.8315 1-4 EEL = 24279.0877 VDWAALS = 52729.1975 EELEC = -485372.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 186836.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318171.3177 EKtot = 77943.6273 EPtot = -396114.9450 BOND = 1372.0429 ANGLE = 3683.3292 DIHED = 5398.0185 1-4 NB = 1809.1560 1-4 EEL = 24278.3267 VDWAALS = 52787.7556 EELEC = -485443.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2977E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 186837.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318174.0897 EKtot = 78129.7764 EPtot = -396303.8661 BOND = 1413.1333 ANGLE = 3744.7810 DIHED = 5406.3260 1-4 NB = 1780.7260 1-4 EEL = 24305.8044 VDWAALS = 52837.1224 EELEC = -485791.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 186838.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318170.6848 EKtot = 77744.6383 EPtot = -395915.3232 BOND = 1402.8980 ANGLE = 3712.4379 DIHED = 5381.9421 1-4 NB = 1797.8293 1-4 EEL = 24281.0099 VDWAALS = 52338.9774 EELEC = -484830.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 186839.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318172.1227 EKtot = 78207.3814 EPtot = -396379.5041 BOND = 1378.6952 ANGLE = 3726.9256 DIHED = 5416.8946 1-4 NB = 1796.9525 1-4 EEL = 24388.5520 VDWAALS = 52907.0406 EELEC = -485994.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6278E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 186840.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318173.6157 EKtot = 78249.2045 EPtot = -396422.8203 BOND = 1374.1992 ANGLE = 3751.4504 DIHED = 5378.2199 1-4 NB = 1820.8787 1-4 EEL = 24344.0783 VDWAALS = 52929.0415 EELEC = -486020.6882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 186841.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318172.9906 EKtot = 77729.4649 EPtot = -395902.4555 BOND = 1380.9765 ANGLE = 3739.3689 DIHED = 5371.1531 1-4 NB = 1773.2987 1-4 EEL = 24251.4218 VDWAALS = 51948.3650 EELEC = -484367.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 186842.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318173.4361 EKtot = 78160.3480 EPtot = -396333.7841 BOND = 1351.1063 ANGLE = 3749.1171 DIHED = 5410.1001 1-4 NB = 1795.8421 1-4 EEL = 24325.4917 VDWAALS = 52298.5711 EELEC = -485264.0126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 186843.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318174.2781 EKtot = 78372.5255 EPtot = -396546.8036 BOND = 1389.8383 ANGLE = 3693.4168 DIHED = 5354.8945 1-4 NB = 1788.6926 1-4 EEL = 24324.1922 VDWAALS = 52882.9710 EELEC = -485980.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 186844.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318173.3201 EKtot = 78151.7164 EPtot = -396325.0365 BOND = 1350.3714 ANGLE = 3664.5715 DIHED = 5375.5154 1-4 NB = 1819.2272 1-4 EEL = 24359.6935 VDWAALS = 52312.8364 EELEC = -485207.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 186845.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318171.7543 EKtot = 77828.9040 EPtot = -396000.6583 BOND = 1447.9005 ANGLE = 3798.0949 DIHED = 5411.1646 1-4 NB = 1761.5074 1-4 EEL = 24284.6782 VDWAALS = 52367.7929 EELEC = -485071.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 186846.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318171.7173 EKtot = 78223.6193 EPtot = -396395.3366 BOND = 1422.2218 ANGLE = 3744.4704 DIHED = 5362.6478 1-4 NB = 1803.3854 1-4 EEL = 24373.4606 VDWAALS = 53075.6267 EELEC = -486177.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 186847.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.4967 EKtot = 78088.0969 EPtot = -396261.5936 BOND = 1425.2457 ANGLE = 3757.1543 DIHED = 5370.1443 1-4 NB = 1779.3096 1-4 EEL = 24224.9655 VDWAALS = 52286.3640 EELEC = -485104.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 186848.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318172.4406 EKtot = 78045.6855 EPtot = -396218.1260 BOND = 1412.7573 ANGLE = 3746.2087 DIHED = 5395.9699 1-4 NB = 1805.3537 1-4 EEL = 24321.7149 VDWAALS = 52140.2302 EELEC = -485040.3607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 186849.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318173.4202 EKtot = 78172.6663 EPtot = -396346.0865 BOND = 1413.5292 ANGLE = 3758.2518 DIHED = 5372.5695 1-4 NB = 1758.5977 1-4 EEL = 24272.7302 VDWAALS = 52422.2891 EELEC = -485344.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 186850.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318172.4460 EKtot = 78020.8192 EPtot = -396193.2652 BOND = 1397.7107 ANGLE = 3797.4551 DIHED = 5394.6481 1-4 NB = 1812.6732 1-4 EEL = 24341.8837 VDWAALS = 52202.3111 EELEC = -485139.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 186851.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318171.3864 EKtot = 77956.3201 EPtot = -396127.7065 BOND = 1431.3985 ANGLE = 3691.6906 DIHED = 5407.7764 1-4 NB = 1756.3930 1-4 EEL = 24263.3924 VDWAALS = 52072.3915 EELEC = -484750.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 186852.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318173.6663 EKtot = 78048.3436 EPtot = -396222.0099 BOND = 1411.0720 ANGLE = 3724.1307 DIHED = 5408.4917 1-4 NB = 1803.8277 1-4 EEL = 24287.2568 VDWAALS = 52373.2836 EELEC = -485230.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 186853.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318173.7347 EKtot = 78005.2875 EPtot = -396179.0222 BOND = 1410.8103 ANGLE = 3713.5228 DIHED = 5402.3415 1-4 NB = 1769.4264 1-4 EEL = 24310.2686 VDWAALS = 52387.3522 EELEC = -485172.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 186854.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318173.3195 EKtot = 78199.6010 EPtot = -396372.9205 BOND = 1427.0470 ANGLE = 3629.8503 DIHED = 5360.2639 1-4 NB = 1798.8986 1-4 EEL = 24266.9083 VDWAALS = 52466.4372 EELEC = -485322.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 186855.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318174.3662 EKtot = 78236.6848 EPtot = -396411.0511 BOND = 1383.6937 ANGLE = 3610.4161 DIHED = 5406.0840 1-4 NB = 1822.4329 1-4 EEL = 24343.0822 VDWAALS = 52564.5580 EELEC = -485541.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 186856.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318172.3356 EKtot = 78220.1705 EPtot = -396392.5061 BOND = 1351.1499 ANGLE = 3681.7221 DIHED = 5411.5886 1-4 NB = 1794.6540 1-4 EEL = 24318.2381 VDWAALS = 52469.8146 EELEC = -485419.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 186857.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318170.9087 EKtot = 77853.0122 EPtot = -396023.9209 BOND = 1432.8538 ANGLE = 3759.2758 DIHED = 5391.1867 1-4 NB = 1769.5019 1-4 EEL = 24205.5060 VDWAALS = 52269.4110 EELEC = -484851.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 186858.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318173.0438 EKtot = 78197.9744 EPtot = -396371.0182 BOND = 1408.0694 ANGLE = 3678.9065 DIHED = 5417.3326 1-4 NB = 1755.8450 1-4 EEL = 24286.9191 VDWAALS = 52077.4722 EELEC = -484995.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 186859.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318172.4425 EKtot = 78158.9034 EPtot = -396331.3459 BOND = 1389.7133 ANGLE = 3673.7572 DIHED = 5358.8384 1-4 NB = 1810.1612 1-4 EEL = 24427.8681 VDWAALS = 52734.9845 EELEC = -485726.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 186860.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318174.3163 EKtot = 78099.7056 EPtot = -396274.0219 BOND = 1357.4366 ANGLE = 3715.3637 DIHED = 5380.3277 1-4 NB = 1775.8420 1-4 EEL = 24285.9239 VDWAALS = 52429.5731 EELEC = -485218.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 186861.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318173.2279 EKtot = 78036.7309 EPtot = -396209.9588 BOND = 1309.1365 ANGLE = 3744.2590 DIHED = 5384.0476 1-4 NB = 1796.9644 1-4 EEL = 24307.6609 VDWAALS = 52458.4464 EELEC = -485210.4736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 186862.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -318172.8682 EKtot = 77657.0180 EPtot = -395829.8861 BOND = 1377.2289 ANGLE = 3703.0763 DIHED = 5383.7096 1-4 NB = 1768.2910 1-4 EEL = 24316.2955 VDWAALS = 52346.1087 EELEC = -484724.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 186863.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.6622 EKtot = 78059.7909 EPtot = -396233.4531 BOND = 1373.3880 ANGLE = 3664.1548 DIHED = 5385.1145 1-4 NB = 1766.2228 1-4 EEL = 24296.1748 VDWAALS = 52437.9616 EELEC = -485156.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 186864.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318173.2035 EKtot = 78139.5254 EPtot = -396312.7290 BOND = 1433.3023 ANGLE = 3746.1318 DIHED = 5341.6694 1-4 NB = 1792.9519 1-4 EEL = 24284.4696 VDWAALS = 52012.7971 EELEC = -484924.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 186865.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318173.9113 EKtot = 78356.3880 EPtot = -396530.2994 BOND = 1339.7853 ANGLE = 3601.2954 DIHED = 5398.0738 1-4 NB = 1813.2124 1-4 EEL = 24394.2667 VDWAALS = 52351.3486 EELEC = -485428.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 186866.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.5662 EKtot = 78107.2209 EPtot = -396279.7870 BOND = 1353.4832 ANGLE = 3631.8008 DIHED = 5395.8841 1-4 NB = 1772.0550 1-4 EEL = 24278.9660 VDWAALS = 52873.0610 EELEC = -485585.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 186867.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318171.9901 EKtot = 78007.0526 EPtot = -396179.0427 BOND = 1365.9340 ANGLE = 3667.8914 DIHED = 5381.4123 1-4 NB = 1787.9517 1-4 EEL = 24281.9005 VDWAALS = 53228.0183 EELEC = -485892.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 186868.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318173.3678 EKtot = 78241.4352 EPtot = -396414.8030 BOND = 1353.8715 ANGLE = 3619.6565 DIHED = 5335.9415 1-4 NB = 1806.9907 1-4 EEL = 24339.7957 VDWAALS = 53042.1985 EELEC = -485913.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 186869.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318173.2395 EKtot = 77965.4803 EPtot = -396138.7198 BOND = 1351.3088 ANGLE = 3604.2691 DIHED = 5417.5441 1-4 NB = 1812.9751 1-4 EEL = 24362.9818 VDWAALS = 52668.6565 EELEC = -485356.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 186870.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318171.1807 EKtot = 77752.6794 EPtot = -395923.8601 BOND = 1399.9681 ANGLE = 3693.8896 DIHED = 5380.6055 1-4 NB = 1791.3749 1-4 EEL = 24251.7761 VDWAALS = 52514.6213 EELEC = -484956.0956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 186871.000 TEMP(K) = 299.53 PRESS = 0.0 Etot = -318171.2978 EKtot = 77576.0309 EPtot = -395747.3287 BOND = 1398.3763 ANGLE = 3660.2696 DIHED = 5409.5120 1-4 NB = 1802.1283 1-4 EEL = 24281.6824 VDWAALS = 52309.3984 EELEC = -484608.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 186872.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318172.3410 EKtot = 77997.3865 EPtot = -396169.7274 BOND = 1337.4352 ANGLE = 3702.1086 DIHED = 5383.0485 1-4 NB = 1803.2695 1-4 EEL = 24297.3897 VDWAALS = 52053.7646 EELEC = -484746.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 186873.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318171.3877 EKtot = 77834.7436 EPtot = -396006.1313 BOND = 1396.4472 ANGLE = 3743.1148 DIHED = 5376.9920 1-4 NB = 1791.4190 1-4 EEL = 24310.8776 VDWAALS = 52190.0277 EELEC = -484815.0096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 186874.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318173.5067 EKtot = 77964.6669 EPtot = -396138.1736 BOND = 1396.7274 ANGLE = 3700.4180 DIHED = 5381.4536 1-4 NB = 1776.5521 1-4 EEL = 24300.0845 VDWAALS = 52606.2358 EELEC = -485299.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 186875.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318173.4577 EKtot = 78094.0026 EPtot = -396267.4603 BOND = 1422.4706 ANGLE = 3734.8434 DIHED = 5334.4727 1-4 NB = 1789.1156 1-4 EEL = 24326.0587 VDWAALS = 52004.4952 EELEC = -484878.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 186876.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318173.7861 EKtot = 78098.1791 EPtot = -396271.9652 BOND = 1416.7179 ANGLE = 3659.8806 DIHED = 5394.7388 1-4 NB = 1787.7810 1-4 EEL = 24308.4529 VDWAALS = 52284.7963 EELEC = -485124.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 186877.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318171.8620 EKtot = 78195.6848 EPtot = -396367.5467 BOND = 1415.5005 ANGLE = 3713.9465 DIHED = 5392.4257 1-4 NB = 1809.7984 1-4 EEL = 24379.5659 VDWAALS = 52583.5895 EELEC = -485662.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 186878.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318173.4360 EKtot = 78244.4296 EPtot = -396417.8656 BOND = 1395.2604 ANGLE = 3698.8982 DIHED = 5395.6129 1-4 NB = 1771.4817 1-4 EEL = 24354.7912 VDWAALS = 52544.1782 EELEC = -485578.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 186879.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318172.5176 EKtot = 77982.6940 EPtot = -396155.2116 BOND = 1413.5787 ANGLE = 3695.4352 DIHED = 5397.1885 1-4 NB = 1750.2451 1-4 EEL = 24314.1713 VDWAALS = 52021.7921 EELEC = -484747.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 186880.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318173.4705 EKtot = 77969.7784 EPtot = -396143.2489 BOND = 1403.3087 ANGLE = 3797.6819 DIHED = 5374.3184 1-4 NB = 1792.1864 1-4 EEL = 24344.8247 VDWAALS = 52840.8098 EELEC = -485696.3788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 186881.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318173.7841 EKtot = 78398.0984 EPtot = -396571.8825 BOND = 1405.0810 ANGLE = 3672.2778 DIHED = 5387.6966 1-4 NB = 1791.3451 1-4 EEL = 24347.7257 VDWAALS = 52599.8732 EELEC = -485775.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 186882.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318173.4985 EKtot = 78183.8749 EPtot = -396357.3734 BOND = 1437.2661 ANGLE = 3657.7318 DIHED = 5353.4041 1-4 NB = 1801.7056 1-4 EEL = 24319.6670 VDWAALS = 52750.0317 EELEC = -485677.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 186883.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318174.5574 EKtot = 78145.2069 EPtot = -396319.7643 BOND = 1342.7563 ANGLE = 3629.3322 DIHED = 5391.0593 1-4 NB = 1782.9836 1-4 EEL = 24364.3026 VDWAALS = 52763.3623 EELEC = -485593.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 186884.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318171.9565 EKtot = 78497.8556 EPtot = -396669.8121 BOND = 1413.4334 ANGLE = 3680.9851 DIHED = 5406.9624 1-4 NB = 1769.8569 1-4 EEL = 24307.3240 VDWAALS = 52831.3450 EELEC = -486079.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 186885.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318171.1821 EKtot = 78143.3257 EPtot = -396314.5078 BOND = 1347.9371 ANGLE = 3743.9937 DIHED = 5420.3711 1-4 NB = 1798.7963 1-4 EEL = 24319.0878 VDWAALS = 52414.2046 EELEC = -485358.8984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 186886.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318172.5431 EKtot = 78055.2368 EPtot = -396227.7799 BOND = 1378.5403 ANGLE = 3682.7920 DIHED = 5385.6010 1-4 NB = 1803.0007 1-4 EEL = 24354.6034 VDWAALS = 52397.3792 EELEC = -485229.6966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 186887.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318173.7682 EKtot = 78086.6237 EPtot = -396260.3919 BOND = 1386.1172 ANGLE = 3688.1396 DIHED = 5436.5995 1-4 NB = 1756.4754 1-4 EEL = 24247.2850 VDWAALS = 52692.6784 EELEC = -485467.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 186888.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318172.5020 EKtot = 77986.3765 EPtot = -396158.8785 BOND = 1384.3269 ANGLE = 3708.4426 DIHED = 5423.8349 1-4 NB = 1813.0295 1-4 EEL = 24359.6299 VDWAALS = 53002.5006 EELEC = -485850.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 186889.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318172.6151 EKtot = 78141.9234 EPtot = -396314.5385 BOND = 1358.8953 ANGLE = 3771.1997 DIHED = 5390.0781 1-4 NB = 1796.8628 1-4 EEL = 24320.8473 VDWAALS = 52240.5759 EELEC = -485192.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 186890.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318172.7921 EKtot = 78064.1929 EPtot = -396236.9850 BOND = 1340.3516 ANGLE = 3705.8852 DIHED = 5420.9471 1-4 NB = 1807.5631 1-4 EEL = 24407.0664 VDWAALS = 52421.0644 EELEC = -485339.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 186891.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318173.0125 EKtot = 78115.0387 EPtot = -396288.0512 BOND = 1382.3954 ANGLE = 3743.9463 DIHED = 5341.7729 1-4 NB = 1808.6497 1-4 EEL = 24295.7352 VDWAALS = 52962.9097 EELEC = -485823.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 186892.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318172.8825 EKtot = 77813.0824 EPtot = -395985.9649 BOND = 1371.4335 ANGLE = 3684.1607 DIHED = 5415.4212 1-4 NB = 1810.9788 1-4 EEL = 24357.3217 VDWAALS = 52647.6497 EELEC = -485272.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 186893.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318171.9638 EKtot = 78034.5745 EPtot = -396206.5383 BOND = 1314.1441 ANGLE = 3688.6858 DIHED = 5443.4026 1-4 NB = 1821.1024 1-4 EEL = 24378.7183 VDWAALS = 52766.7233 EELEC = -485619.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 186894.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318172.6976 EKtot = 78160.8553 EPtot = -396333.5529 BOND = 1399.4838 ANGLE = 3669.0243 DIHED = 5373.2760 1-4 NB = 1797.4828 1-4 EEL = 24294.5366 VDWAALS = 52726.2285 EELEC = -485593.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 186895.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318171.8328 EKtot = 77867.9550 EPtot = -396039.7878 BOND = 1409.1563 ANGLE = 3693.6390 DIHED = 5374.1943 1-4 NB = 1750.4295 1-4 EEL = 24308.6379 VDWAALS = 51986.4994 EELEC = -484562.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 186896.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318172.3380 EKtot = 77749.5110 EPtot = -395921.8490 BOND = 1344.6627 ANGLE = 3712.7302 DIHED = 5374.7053 1-4 NB = 1774.8413 1-4 EEL = 24325.0611 VDWAALS = 52753.1350 EELEC = -485206.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7114E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 186897.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318170.9024 EKtot = 77744.8417 EPtot = -395915.7441 BOND = 1385.7026 ANGLE = 3719.6281 DIHED = 5429.3787 1-4 NB = 1764.3478 1-4 EEL = 24279.1837 VDWAALS = 52638.6106 EELEC = -485132.5956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 186898.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.4188 EKtot = 78171.9533 EPtot = -396344.3721 BOND = 1382.0423 ANGLE = 3629.0455 DIHED = 5440.1767 1-4 NB = 1801.2492 1-4 EEL = 24373.6387 VDWAALS = 52318.2323 EELEC = -485288.7568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 186899.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318172.0305 EKtot = 77921.9453 EPtot = -396093.9758 BOND = 1357.7272 ANGLE = 3753.7689 DIHED = 5393.6474 1-4 NB = 1795.2490 1-4 EEL = 24334.5775 VDWAALS = 52626.5082 EELEC = -485355.4539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 186900.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318173.0488 EKtot = 77857.2438 EPtot = -396030.2927 BOND = 1370.3244 ANGLE = 3635.7537 DIHED = 5354.8709 1-4 NB = 1833.8299 1-4 EEL = 24384.0142 VDWAALS = 52040.7914 EELEC = -484649.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 186901.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318173.8661 EKtot = 77946.7641 EPtot = -396120.6302 BOND = 1377.3145 ANGLE = 3700.9855 DIHED = 5382.8121 1-4 NB = 1805.5038 1-4 EEL = 24345.6112 VDWAALS = 52418.4436 EELEC = -485151.3009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 186902.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318172.8018 EKtot = 78333.2804 EPtot = -396506.0821 BOND = 1363.9080 ANGLE = 3708.8468 DIHED = 5419.0398 1-4 NB = 1793.0779 1-4 EEL = 24309.3224 VDWAALS = 51959.3400 EELEC = -485059.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 186903.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318172.9823 EKtot = 78311.0332 EPtot = -396484.0155 BOND = 1346.7397 ANGLE = 3712.5458 DIHED = 5405.3768 1-4 NB = 1804.0165 1-4 EEL = 24348.6517 VDWAALS = 52598.5444 EELEC = -485699.8905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 186904.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318172.7364 EKtot = 78100.3333 EPtot = -396273.0697 BOND = 1381.6711 ANGLE = 3689.0882 DIHED = 5393.7318 1-4 NB = 1758.3846 1-4 EEL = 24353.0535 VDWAALS = 51931.2683 EELEC = -484780.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 186905.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.5282 EKtot = 78013.7849 EPtot = -396186.3131 BOND = 1419.8222 ANGLE = 3694.1934 DIHED = 5408.7363 1-4 NB = 1763.7456 1-4 EEL = 24318.9366 VDWAALS = 52458.3883 EELEC = -485250.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 186906.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318172.8843 EKtot = 78024.2250 EPtot = -396197.1093 BOND = 1360.8332 ANGLE = 3622.6739 DIHED = 5432.9325 1-4 NB = 1792.0412 1-4 EEL = 24347.1427 VDWAALS = 52184.4515 EELEC = -484937.1841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 186907.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318172.9507 EKtot = 78006.2054 EPtot = -396179.1561 BOND = 1338.1069 ANGLE = 3629.9886 DIHED = 5387.8621 1-4 NB = 1804.8903 1-4 EEL = 24361.3448 VDWAALS = 52530.4622 EELEC = -485231.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 186908.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318171.6340 EKtot = 77835.6630 EPtot = -396007.2970 BOND = 1370.1837 ANGLE = 3646.8583 DIHED = 5418.7022 1-4 NB = 1782.1605 1-4 EEL = 24359.8650 VDWAALS = 52625.8976 EELEC = -485210.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 186909.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.3680 EKtot = 77992.9804 EPtot = -396165.3484 BOND = 1353.8146 ANGLE = 3695.4337 DIHED = 5408.6887 1-4 NB = 1772.8761 1-4 EEL = 24300.3096 VDWAALS = 52276.2392 EELEC = -484972.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 186910.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318173.2834 EKtot = 78332.9480 EPtot = -396506.2314 BOND = 1305.6951 ANGLE = 3750.1295 DIHED = 5405.0936 1-4 NB = 1789.7765 1-4 EEL = 24281.8184 VDWAALS = 53112.2736 EELEC = -486151.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 186911.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318171.7688 EKtot = 78041.4275 EPtot = -396213.1963 BOND = 1380.7529 ANGLE = 3685.9679 DIHED = 5386.2513 1-4 NB = 1802.5332 1-4 EEL = 24356.1066 VDWAALS = 52661.6039 EELEC = -485486.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 186912.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318172.5050 EKtot = 77819.4183 EPtot = -395991.9233 BOND = 1368.3734 ANGLE = 3702.6099 DIHED = 5377.4812 1-4 NB = 1800.1778 1-4 EEL = 24349.5405 VDWAALS = 51916.1901 EELEC = -484506.2962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 186913.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318174.0209 EKtot = 77948.9049 EPtot = -396122.9258 BOND = 1395.3352 ANGLE = 3662.9928 DIHED = 5398.6396 1-4 NB = 1789.9681 1-4 EEL = 24385.1098 VDWAALS = 52374.1540 EELEC = -485129.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 186914.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.0907 EKtot = 78136.7971 EPtot = -396309.8879 BOND = 1428.3892 ANGLE = 3671.4237 DIHED = 5424.9668 1-4 NB = 1808.7844 1-4 EEL = 24310.7581 VDWAALS = 52385.7894 EELEC = -485339.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 186915.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318175.0838 EKtot = 78349.7562 EPtot = -396524.8399 BOND = 1376.6110 ANGLE = 3656.7093 DIHED = 5368.0038 1-4 NB = 1793.3916 1-4 EEL = 24321.7959 VDWAALS = 52894.5492 EELEC = -485935.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 186916.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318172.5781 EKtot = 78281.3893 EPtot = -396453.9673 BOND = 1377.4902 ANGLE = 3798.6335 DIHED = 5410.5870 1-4 NB = 1762.0220 1-4 EEL = 24305.9756 VDWAALS = 52531.8266 EELEC = -485640.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 186917.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318172.1390 EKtot = 78133.4476 EPtot = -396305.5866 BOND = 1406.4829 ANGLE = 3708.8647 DIHED = 5450.0762 1-4 NB = 1786.9019 1-4 EEL = 24302.5903 VDWAALS = 52680.7857 EELEC = -485641.2882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 186918.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318172.3914 EKtot = 78181.5298 EPtot = -396353.9211 BOND = 1407.4197 ANGLE = 3685.7845 DIHED = 5435.4229 1-4 NB = 1799.4988 1-4 EEL = 24280.9345 VDWAALS = 52694.1761 EELEC = -485657.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 186919.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318175.1225 EKtot = 78190.7019 EPtot = -396365.8244 BOND = 1333.1570 ANGLE = 3747.4995 DIHED = 5407.7495 1-4 NB = 1800.1497 1-4 EEL = 24268.4040 VDWAALS = 52934.5087 EELEC = -485857.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 186920.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318172.5506 EKtot = 78262.7150 EPtot = -396435.2656 BOND = 1431.7959 ANGLE = 3704.6590 DIHED = 5425.0164 1-4 NB = 1783.2330 1-4 EEL = 24285.1555 VDWAALS = 52318.4289 EELEC = -485383.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 186921.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318173.7349 EKtot = 78192.2184 EPtot = -396365.9534 BOND = 1437.6089 ANGLE = 3739.1160 DIHED = 5376.7085 1-4 NB = 1789.7775 1-4 EEL = 24263.3595 VDWAALS = 52567.6217 EELEC = -485540.1454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 186922.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318173.3155 EKtot = 78227.0686 EPtot = -396400.3842 BOND = 1426.6733 ANGLE = 3685.9318 DIHED = 5393.4807 1-4 NB = 1778.5739 1-4 EEL = 24351.2719 VDWAALS = 52474.3217 EELEC = -485510.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 186923.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318173.2844 EKtot = 77897.3317 EPtot = -396070.6161 BOND = 1380.4743 ANGLE = 3673.2151 DIHED = 5361.6904 1-4 NB = 1786.2824 1-4 EEL = 24356.0329 VDWAALS = 52159.2485 EELEC = -484787.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 186924.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318172.1314 EKtot = 78004.1536 EPtot = -396176.2851 BOND = 1394.8229 ANGLE = 3704.3801 DIHED = 5390.1361 1-4 NB = 1799.6579 1-4 EEL = 24340.6143 VDWAALS = 52039.4912 EELEC = -484845.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 186925.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318175.0745 EKtot = 78327.2954 EPtot = -396502.3699 BOND = 1371.1816 ANGLE = 3648.1501 DIHED = 5365.6469 1-4 NB = 1801.1945 1-4 EEL = 24317.2305 VDWAALS = 52367.2538 EELEC = -485373.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 186926.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318172.3546 EKtot = 78320.1885 EPtot = -396492.5430 BOND = 1367.9766 ANGLE = 3764.1015 DIHED = 5387.0748 1-4 NB = 1778.9062 1-4 EEL = 24305.3175 VDWAALS = 52511.5913 EELEC = -485607.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 186927.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318171.8576 EKtot = 78064.4687 EPtot = -396236.3263 BOND = 1394.4762 ANGLE = 3710.4528 DIHED = 5419.3231 1-4 NB = 1798.8411 1-4 EEL = 24312.5403 VDWAALS = 52699.3107 EELEC = -485571.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 186928.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318176.3225 EKtot = 78385.9208 EPtot = -396562.2433 BOND = 1389.3555 ANGLE = 3613.9535 DIHED = 5399.4772 1-4 NB = 1768.1322 1-4 EEL = 24282.9195 VDWAALS = 52469.7239 EELEC = -485485.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 186929.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318174.5060 EKtot = 78154.7752 EPtot = -396329.2812 BOND = 1382.8394 ANGLE = 3719.6264 DIHED = 5401.1177 1-4 NB = 1769.4820 1-4 EEL = 24293.0168 VDWAALS = 52355.0322 EELEC = -485250.3958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 186930.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318172.2679 EKtot = 77923.3549 EPtot = -396095.6228 BOND = 1388.6556 ANGLE = 3695.4824 DIHED = 5392.8229 1-4 NB = 1821.2460 1-4 EEL = 24338.4168 VDWAALS = 52388.0472 EELEC = -485120.2937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 186931.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318173.4634 EKtot = 78508.4664 EPtot = -396681.9298 BOND = 1355.9874 ANGLE = 3761.2006 DIHED = 5368.7431 1-4 NB = 1788.3294 1-4 EEL = 24265.0633 VDWAALS = 52381.1760 EELEC = -485602.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 186932.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318173.6192 EKtot = 78033.8474 EPtot = -396207.4666 BOND = 1396.1850 ANGLE = 3658.9924 DIHED = 5411.9371 1-4 NB = 1778.1841 1-4 EEL = 24312.2719 VDWAALS = 52176.8986 EELEC = -484941.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 186933.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318172.6694 EKtot = 78120.4130 EPtot = -396293.0824 BOND = 1429.6124 ANGLE = 3687.9399 DIHED = 5396.7289 1-4 NB = 1779.3357 1-4 EEL = 24327.7911 VDWAALS = 52070.8436 EELEC = -484985.3340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 186934.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318174.3851 EKtot = 78107.9187 EPtot = -396282.3038 BOND = 1446.6676 ANGLE = 3691.8209 DIHED = 5379.1640 1-4 NB = 1802.7243 1-4 EEL = 24382.1312 VDWAALS = 52294.9608 EELEC = -485279.7726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 186935.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318173.8150 EKtot = 78054.3077 EPtot = -396228.1228 BOND = 1370.9891 ANGLE = 3746.6959 DIHED = 5384.5955 1-4 NB = 1801.0997 1-4 EEL = 24344.8576 VDWAALS = 52763.8788 EELEC = -485640.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 186936.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318173.1704 EKtot = 77887.5091 EPtot = -396060.6795 BOND = 1478.5542 ANGLE = 3736.4764 DIHED = 5382.4396 1-4 NB = 1787.1221 1-4 EEL = 24298.1061 VDWAALS = 52877.9964 EELEC = -485621.3744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 186937.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318173.9901 EKtot = 78162.5636 EPtot = -396336.5536 BOND = 1375.6860 ANGLE = 3803.7236 DIHED = 5375.7408 1-4 NB = 1781.9389 1-4 EEL = 24341.8252 VDWAALS = 52429.6256 EELEC = -485445.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 186938.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318174.4646 EKtot = 78154.8919 EPtot = -396329.3565 BOND = 1384.0798 ANGLE = 3670.7777 DIHED = 5397.2534 1-4 NB = 1772.9503 1-4 EEL = 24346.8710 VDWAALS = 51870.5068 EELEC = -484771.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 186939.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318173.4014 EKtot = 78155.8381 EPtot = -396329.2395 BOND = 1477.4814 ANGLE = 3673.3284 DIHED = 5380.6448 1-4 NB = 1767.7490 1-4 EEL = 24294.3105 VDWAALS = 51899.5484 EELEC = -484822.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 186940.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318174.4962 EKtot = 78137.0891 EPtot = -396311.5853 BOND = 1388.2464 ANGLE = 3654.3419 DIHED = 5369.5640 1-4 NB = 1818.8510 1-4 EEL = 24386.6182 VDWAALS = 52783.2217 EELEC = -485712.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 186941.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318175.2958 EKtot = 78176.2153 EPtot = -396351.5111 BOND = 1376.6945 ANGLE = 3679.2871 DIHED = 5368.2485 1-4 NB = 1851.0238 1-4 EEL = 24347.3530 VDWAALS = 52730.3632 EELEC = -485704.4811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 186942.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318173.1614 EKtot = 78117.5968 EPtot = -396290.7583 BOND = 1375.2359 ANGLE = 3686.4312 DIHED = 5365.3314 1-4 NB = 1815.6665 1-4 EEL = 24340.9121 VDWAALS = 52438.4190 EELEC = -485312.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 186943.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318173.3844 EKtot = 78199.5968 EPtot = -396372.9813 BOND = 1361.6507 ANGLE = 3672.2420 DIHED = 5359.6603 1-4 NB = 1811.2922 1-4 EEL = 24351.9866 VDWAALS = 52383.9653 EELEC = -485313.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 186944.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318172.7441 EKtot = 78124.8892 EPtot = -396297.6333 BOND = 1378.7094 ANGLE = 3692.6910 DIHED = 5342.1862 1-4 NB = 1770.9959 1-4 EEL = 24309.0080 VDWAALS = 52308.1723 EELEC = -485099.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 186945.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318172.7741 EKtot = 77893.5210 EPtot = -396066.2951 BOND = 1380.3775 ANGLE = 3650.1612 DIHED = 5339.2187 1-4 NB = 1801.8415 1-4 EEL = 24361.5290 VDWAALS = 52978.7938 EELEC = -485578.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 186946.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318174.1307 EKtot = 78116.7740 EPtot = -396290.9047 BOND = 1380.8527 ANGLE = 3628.9841 DIHED = 5349.1882 1-4 NB = 1770.2776 1-4 EEL = 24336.5881 VDWAALS = 52468.6267 EELEC = -485225.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 186947.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318173.0445 EKtot = 78038.1848 EPtot = -396211.2293 BOND = 1390.6098 ANGLE = 3685.5576 DIHED = 5411.4211 1-4 NB = 1804.8898 1-4 EEL = 24326.5100 VDWAALS = 52350.9897 EELEC = -485181.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 186948.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318171.9687 EKtot = 77918.7483 EPtot = -396090.7170 BOND = 1414.0619 ANGLE = 3711.5596 DIHED = 5396.6825 1-4 NB = 1781.5393 1-4 EEL = 24289.9430 VDWAALS = 52934.3537 EELEC = -485618.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2066E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 186949.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318173.7355 EKtot = 78154.3218 EPtot = -396328.0573 BOND = 1406.1669 ANGLE = 3715.9849 DIHED = 5361.8084 1-4 NB = 1770.4105 1-4 EEL = 24214.1509 VDWAALS = 52870.5508 EELEC = -485667.1297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 186950.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318174.1408 EKtot = 78174.4332 EPtot = -396348.5740 BOND = 1359.9163 ANGLE = 3783.3099 DIHED = 5418.1440 1-4 NB = 1777.0574 1-4 EEL = 24221.8957 VDWAALS = 52677.8373 EELEC = -485586.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 186951.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318172.0728 EKtot = 77909.8515 EPtot = -396081.9243 BOND = 1361.3936 ANGLE = 3698.5177 DIHED = 5366.5818 1-4 NB = 1801.2423 1-4 EEL = 24273.2076 VDWAALS = 52018.6542 EELEC = -484601.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 186952.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.6712 EKtot = 78105.5116 EPtot = -396279.1828 BOND = 1408.4366 ANGLE = 3675.0178 DIHED = 5360.6648 1-4 NB = 1805.8574 1-4 EEL = 24336.7284 VDWAALS = 52995.3338 EELEC = -485861.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 186953.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318173.4339 EKtot = 78010.0927 EPtot = -396183.5266 BOND = 1405.6602 ANGLE = 3690.6508 DIHED = 5374.6683 1-4 NB = 1811.3662 1-4 EEL = 24318.2566 VDWAALS = 52985.1926 EELEC = -485769.3215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 186954.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318172.6742 EKtot = 78072.9709 EPtot = -396245.6450 BOND = 1404.7789 ANGLE = 3672.0315 DIHED = 5410.0163 1-4 NB = 1797.3090 1-4 EEL = 24349.6877 VDWAALS = 52414.1386 EELEC = -485293.6071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 186955.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.9677 EKtot = 77994.5383 EPtot = -396167.5059 BOND = 1399.9450 ANGLE = 3712.3493 DIHED = 5404.9162 1-4 NB = 1750.4364 1-4 EEL = 24292.8273 VDWAALS = 52347.5966 EELEC = -485075.5767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 186956.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318171.5920 EKtot = 77801.6758 EPtot = -395973.2678 BOND = 1353.2735 ANGLE = 3686.4599 DIHED = 5383.6495 1-4 NB = 1812.5656 1-4 EEL = 24422.2510 VDWAALS = 52740.8890 EELEC = -485372.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 186957.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318171.2400 EKtot = 78102.6063 EPtot = -396273.8462 BOND = 1394.3785 ANGLE = 3732.5900 DIHED = 5458.8244 1-4 NB = 1785.1421 1-4 EEL = 24287.5474 VDWAALS = 52663.0732 EELEC = -485595.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 186958.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318171.8327 EKtot = 78093.9002 EPtot = -396265.7330 BOND = 1433.0854 ANGLE = 3632.8584 DIHED = 5408.1562 1-4 NB = 1763.6981 1-4 EEL = 24313.9188 VDWAALS = 52704.1295 EELEC = -485521.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 186959.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318174.4125 EKtot = 78051.5244 EPtot = -396225.9370 BOND = 1417.5899 ANGLE = 3681.1926 DIHED = 5428.6403 1-4 NB = 1773.5014 1-4 EEL = 24332.6319 VDWAALS = 52562.7592 EELEC = -485422.2522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1839E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 186960.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318171.8226 EKtot = 78102.9050 EPtot = -396274.7276 BOND = 1394.3701 ANGLE = 3618.8140 DIHED = 5373.1744 1-4 NB = 1816.2613 1-4 EEL = 24363.5293 VDWAALS = 52242.6710 EELEC = -485083.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 186961.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318172.7139 EKtot = 78269.7865 EPtot = -396442.5003 BOND = 1424.4424 ANGLE = 3651.5436 DIHED = 5356.6851 1-4 NB = 1800.4179 1-4 EEL = 24370.1271 VDWAALS = 52317.1370 EELEC = -485362.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 186962.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.6205 EKtot = 78120.2809 EPtot = -396293.9014 BOND = 1453.0744 ANGLE = 3623.9386 DIHED = 5375.3676 1-4 NB = 1797.2211 1-4 EEL = 24310.0671 VDWAALS = 52473.3074 EELEC = -485326.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 186963.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318171.9684 EKtot = 78113.6949 EPtot = -396285.6632 BOND = 1384.7391 ANGLE = 3743.8029 DIHED = 5358.1549 1-4 NB = 1810.6046 1-4 EEL = 24270.6986 VDWAALS = 53031.9083 EELEC = -485885.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 186964.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318173.1155 EKtot = 77981.0490 EPtot = -396154.1645 BOND = 1416.5056 ANGLE = 3668.1025 DIHED = 5401.4930 1-4 NB = 1822.8588 1-4 EEL = 24276.2997 VDWAALS = 52640.2838 EELEC = -485379.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 186965.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -318173.9677 EKtot = 78672.9920 EPtot = -396846.9597 BOND = 1380.1138 ANGLE = 3664.3104 DIHED = 5405.6281 1-4 NB = 1807.1522 1-4 EEL = 24289.0146 VDWAALS = 52233.2578 EELEC = -485626.4366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 186966.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318172.1925 EKtot = 78144.7965 EPtot = -396316.9890 BOND = 1340.8893 ANGLE = 3729.2804 DIHED = 5409.2698 1-4 NB = 1787.3682 1-4 EEL = 24234.2116 VDWAALS = 52170.5163 EELEC = -484988.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 186967.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318171.0182 EKtot = 77880.0846 EPtot = -396051.1028 BOND = 1423.4314 ANGLE = 3638.8920 DIHED = 5403.3560 1-4 NB = 1777.6861 1-4 EEL = 24309.2377 VDWAALS = 52307.5951 EELEC = -484911.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 186968.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318172.2587 EKtot = 77812.2390 EPtot = -395984.4977 BOND = 1386.7659 ANGLE = 3605.3342 DIHED = 5415.9687 1-4 NB = 1774.0261 1-4 EEL = 24338.6715 VDWAALS = 51968.5640 EELEC = -484473.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 186969.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318172.5324 EKtot = 78363.7844 EPtot = -396536.3168 BOND = 1412.4515 ANGLE = 3684.8781 DIHED = 5365.8841 1-4 NB = 1798.9348 1-4 EEL = 24293.7623 VDWAALS = 52817.8934 EELEC = -485910.1210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 186970.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318172.8686 EKtot = 78315.4823 EPtot = -396488.3509 BOND = 1378.6715 ANGLE = 3665.4137 DIHED = 5364.9994 1-4 NB = 1780.4766 1-4 EEL = 24250.8322 VDWAALS = 52787.2635 EELEC = -485716.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 186971.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318172.1573 EKtot = 78068.2077 EPtot = -396240.3650 BOND = 1384.4855 ANGLE = 3695.4366 DIHED = 5372.4101 1-4 NB = 1795.7306 1-4 EEL = 24369.3845 VDWAALS = 53123.9389 EELEC = -485981.7511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 186972.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318173.9352 EKtot = 78072.8571 EPtot = -396246.7923 BOND = 1380.5391 ANGLE = 3623.8743 DIHED = 5412.3407 1-4 NB = 1769.4706 1-4 EEL = 24344.8126 VDWAALS = 52452.2896 EELEC = -485230.1191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 186973.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318172.9871 EKtot = 77882.9022 EPtot = -396055.8893 BOND = 1361.0071 ANGLE = 3694.9629 DIHED = 5401.5837 1-4 NB = 1769.2883 1-4 EEL = 24339.2529 VDWAALS = 52313.8278 EELEC = -484935.8120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 186974.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318173.1254 EKtot = 77914.9659 EPtot = -396088.0913 BOND = 1432.7180 ANGLE = 3676.0404 DIHED = 5384.5644 1-4 NB = 1800.2569 1-4 EEL = 24311.5406 VDWAALS = 52458.2560 EELEC = -485151.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 186975.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318172.4151 EKtot = 78099.4067 EPtot = -396271.8217 BOND = 1419.4999 ANGLE = 3740.9077 DIHED = 5378.7403 1-4 NB = 1782.1060 1-4 EEL = 24354.7783 VDWAALS = 52631.9000 EELEC = -485579.7539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 186976.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318173.2765 EKtot = 77992.6360 EPtot = -396165.9126 BOND = 1434.1169 ANGLE = 3677.2319 DIHED = 5365.8884 1-4 NB = 1818.4976 1-4 EEL = 24278.9436 VDWAALS = 52295.3408 EELEC = -485035.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 186977.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318172.2968 EKtot = 78104.3556 EPtot = -396276.6524 BOND = 1418.0571 ANGLE = 3614.3199 DIHED = 5314.1799 1-4 NB = 1801.7949 1-4 EEL = 24284.5822 VDWAALS = 52386.1954 EELEC = -485095.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 186978.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318172.8668 EKtot = 78063.5073 EPtot = -396236.3740 BOND = 1459.2078 ANGLE = 3693.1681 DIHED = 5397.2329 1-4 NB = 1761.0609 1-4 EEL = 24317.1815 VDWAALS = 53170.4372 EELEC = -486034.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 186979.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318172.9972 EKtot = 78018.8542 EPtot = -396191.8513 BOND = 1389.9146 ANGLE = 3675.3136 DIHED = 5399.6295 1-4 NB = 1774.2304 1-4 EEL = 24304.8613 VDWAALS = 52332.5718 EELEC = -485068.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 186980.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318172.9114 EKtot = 77996.2849 EPtot = -396169.1963 BOND = 1427.1380 ANGLE = 3746.4366 DIHED = 5369.8571 1-4 NB = 1788.9010 1-4 EEL = 24344.8120 VDWAALS = 53148.4089 EELEC = -485994.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 186981.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318172.9211 EKtot = 78154.1459 EPtot = -396327.0670 BOND = 1418.8689 ANGLE = 3735.7990 DIHED = 5391.8109 1-4 NB = 1813.0774 1-4 EEL = 24325.3604 VDWAALS = 51750.9742 EELEC = -484762.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 186982.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318171.9496 EKtot = 78076.5378 EPtot = -396248.4875 BOND = 1458.9925 ANGLE = 3708.1318 DIHED = 5406.2690 1-4 NB = 1782.1593 1-4 EEL = 24333.1256 VDWAALS = 52676.5952 EELEC = -485613.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 186983.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318172.0435 EKtot = 78056.8728 EPtot = -396228.9163 BOND = 1384.0883 ANGLE = 3759.2771 DIHED = 5331.9143 1-4 NB = 1794.2177 1-4 EEL = 24336.6351 VDWAALS = 52310.8098 EELEC = -485145.8585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 186984.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318173.4896 EKtot = 78221.2522 EPtot = -396394.7418 BOND = 1391.4135 ANGLE = 3648.9206 DIHED = 5388.3898 1-4 NB = 1817.0239 1-4 EEL = 24340.8598 VDWAALS = 52452.5111 EELEC = -485433.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 186985.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318172.2665 EKtot = 77797.2019 EPtot = -395969.4685 BOND = 1479.7776 ANGLE = 3753.6848 DIHED = 5407.1975 1-4 NB = 1756.8257 1-4 EEL = 24313.1345 VDWAALS = 52620.8618 EELEC = -485300.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 186986.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318173.8829 EKtot = 77717.7009 EPtot = -395891.5837 BOND = 1388.2803 ANGLE = 3727.6989 DIHED = 5379.1217 1-4 NB = 1769.1476 1-4 EEL = 24304.8446 VDWAALS = 52440.5833 EELEC = -484901.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 186987.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318172.1626 EKtot = 77903.8314 EPtot = -396075.9940 BOND = 1377.0222 ANGLE = 3680.9456 DIHED = 5358.9947 1-4 NB = 1827.5559 1-4 EEL = 24421.3903 VDWAALS = 52565.7430 EELEC = -485307.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 186988.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318173.6012 EKtot = 78392.0876 EPtot = -396565.6888 BOND = 1372.3540 ANGLE = 3739.4975 DIHED = 5408.0355 1-4 NB = 1780.2932 1-4 EEL = 24225.6054 VDWAALS = 52364.9887 EELEC = -485456.4631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 186989.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318174.7677 EKtot = 78113.3304 EPtot = -396288.0981 BOND = 1328.9230 ANGLE = 3673.0595 DIHED = 5417.0122 1-4 NB = 1784.7461 1-4 EEL = 24334.3283 VDWAALS = 51864.1017 EELEC = -484690.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 186990.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318171.0509 EKtot = 77854.0381 EPtot = -396025.0890 BOND = 1414.3307 ANGLE = 3718.0283 DIHED = 5389.7196 1-4 NB = 1804.2770 1-4 EEL = 24345.2570 VDWAALS = 52538.8989 EELEC = -485235.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 186991.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318172.9041 EKtot = 77930.8836 EPtot = -396103.7877 BOND = 1363.1860 ANGLE = 3728.8789 DIHED = 5361.2434 1-4 NB = 1787.2077 1-4 EEL = 24282.2443 VDWAALS = 52405.4480 EELEC = -485031.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 186992.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318171.1241 EKtot = 77978.7466 EPtot = -396149.8707 BOND = 1399.3427 ANGLE = 3698.0241 DIHED = 5425.4230 1-4 NB = 1770.4744 1-4 EEL = 24345.5132 VDWAALS = 52506.0038 EELEC = -485294.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 186993.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318172.4094 EKtot = 77914.0206 EPtot = -396086.4300 BOND = 1419.6220 ANGLE = 3628.5895 DIHED = 5448.4773 1-4 NB = 1784.8590 1-4 EEL = 24338.1886 VDWAALS = 52558.4991 EELEC = -485264.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 186994.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318172.5774 EKtot = 77839.3655 EPtot = -396011.9429 BOND = 1349.5291 ANGLE = 3764.0712 DIHED = 5407.2465 1-4 NB = 1751.7220 1-4 EEL = 24263.0950 VDWAALS = 52313.6140 EELEC = -484861.2206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 186995.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318171.0812 EKtot = 77919.9034 EPtot = -396090.9846 BOND = 1394.8090 ANGLE = 3734.2092 DIHED = 5479.0951 1-4 NB = 1774.7997 1-4 EEL = 24283.5308 VDWAALS = 52365.1989 EELEC = -485122.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 186996.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318169.9656 EKtot = 77843.6255 EPtot = -396013.5911 BOND = 1397.7305 ANGLE = 3686.4127 DIHED = 5387.9832 1-4 NB = 1788.7746 1-4 EEL = 24362.5591 VDWAALS = 52411.5189 EELEC = -485048.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 186997.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318173.6880 EKtot = 78063.8926 EPtot = -396237.5806 BOND = 1360.5021 ANGLE = 3772.4190 DIHED = 5405.6771 1-4 NB = 1794.4573 1-4 EEL = 24317.5705 VDWAALS = 52560.9809 EELEC = -485449.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 186998.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318172.2122 EKtot = 77902.5707 EPtot = -396074.7829 BOND = 1344.4013 ANGLE = 3597.2258 DIHED = 5401.4100 1-4 NB = 1812.2440 1-4 EEL = 24332.6199 VDWAALS = 52653.4287 EELEC = -485216.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 186999.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318171.5108 EKtot = 77770.2211 EPtot = -395941.7319 BOND = 1398.5456 ANGLE = 3642.5522 DIHED = 5425.4247 1-4 NB = 1768.7761 1-4 EEL = 24298.2395 VDWAALS = 52621.2648 EELEC = -485096.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 187000.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318172.0784 EKtot = 77971.1584 EPtot = -396143.2369 BOND = 1437.1338 ANGLE = 3658.3575 DIHED = 5365.0344 1-4 NB = 1798.5576 1-4 EEL = 24299.4574 VDWAALS = 52161.7577 EELEC = -484863.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 187001.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318172.7420 EKtot = 78239.7592 EPtot = -396412.5012 BOND = 1381.3000 ANGLE = 3674.6536 DIHED = 5383.3532 1-4 NB = 1784.9642 1-4 EEL = 24324.3840 VDWAALS = 52087.8273 EELEC = -485048.9835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 187002.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318172.3107 EKtot = 77941.9544 EPtot = -396114.2651 BOND = 1370.9038 ANGLE = 3718.1092 DIHED = 5384.9076 1-4 NB = 1790.7447 1-4 EEL = 24306.4734 VDWAALS = 52413.4468 EELEC = -485098.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 187003.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318172.5515 EKtot = 77836.1575 EPtot = -396008.7090 BOND = 1425.5998 ANGLE = 3665.1847 DIHED = 5394.6278 1-4 NB = 1775.5227 1-4 EEL = 24362.3517 VDWAALS = 52057.5926 EELEC = -484689.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 187004.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318174.0402 EKtot = 78336.2552 EPtot = -396510.2954 BOND = 1423.4954 ANGLE = 3678.1165 DIHED = 5353.1432 1-4 NB = 1773.1853 1-4 EEL = 24285.7259 VDWAALS = 52595.3895 EELEC = -485619.3512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 187005.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.7964 EKtot = 78116.6708 EPtot = -396289.4672 BOND = 1406.8544 ANGLE = 3714.5253 DIHED = 5423.9364 1-4 NB = 1744.2887 1-4 EEL = 24285.9189 VDWAALS = 52480.4419 EELEC = -485345.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 187006.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318171.6191 EKtot = 78118.5023 EPtot = -396290.1214 BOND = 1390.1774 ANGLE = 3705.4096 DIHED = 5380.5351 1-4 NB = 1796.7324 1-4 EEL = 24315.1753 VDWAALS = 52364.8389 EELEC = -485242.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 187007.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318174.1372 EKtot = 78176.1371 EPtot = -396350.2742 BOND = 1360.0919 ANGLE = 3706.3802 DIHED = 5403.2773 1-4 NB = 1781.5483 1-4 EEL = 24243.8382 VDWAALS = 52041.4282 EELEC = -484886.8383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 187008.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318173.6980 EKtot = 78073.8579 EPtot = -396247.5559 BOND = 1326.1874 ANGLE = 3714.1295 DIHED = 5392.0100 1-4 NB = 1796.7918 1-4 EEL = 24296.2609 VDWAALS = 52220.7087 EELEC = -484993.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 187009.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318172.7395 EKtot = 78041.4479 EPtot = -396214.1873 BOND = 1451.7332 ANGLE = 3569.5973 DIHED = 5386.7533 1-4 NB = 1785.9393 1-4 EEL = 24349.2651 VDWAALS = 52341.7687 EELEC = -485099.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 187010.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318172.5565 EKtot = 77942.3093 EPtot = -396114.8658 BOND = 1354.9745 ANGLE = 3668.6143 DIHED = 5383.5728 1-4 NB = 1789.2857 1-4 EEL = 24389.5849 VDWAALS = 52278.9893 EELEC = -484979.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 187011.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318172.1632 EKtot = 78204.7419 EPtot = -396376.9052 BOND = 1413.5545 ANGLE = 3666.5969 DIHED = 5404.0302 1-4 NB = 1793.6470 1-4 EEL = 24287.0694 VDWAALS = 52492.9452 EELEC = -485434.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 187012.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318172.3675 EKtot = 78366.0471 EPtot = -396538.4146 BOND = 1366.3233 ANGLE = 3644.0166 DIHED = 5384.0268 1-4 NB = 1820.3915 1-4 EEL = 24288.7803 VDWAALS = 52993.6167 EELEC = -486035.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 187013.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318173.2422 EKtot = 77826.1709 EPtot = -395999.4131 BOND = 1367.5581 ANGLE = 3655.3369 DIHED = 5428.3336 1-4 NB = 1796.3277 1-4 EEL = 24378.4686 VDWAALS = 52105.9966 EELEC = -484731.4347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 187014.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318172.4789 EKtot = 78131.4854 EPtot = -396303.9643 BOND = 1411.1243 ANGLE = 3626.6959 DIHED = 5388.9870 1-4 NB = 1784.3419 1-4 EEL = 24292.6511 VDWAALS = 52562.3562 EELEC = -485370.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 187015.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318173.3590 EKtot = 78108.0101 EPtot = -396281.3691 BOND = 1386.8368 ANGLE = 3598.8148 DIHED = 5404.1718 1-4 NB = 1770.1665 1-4 EEL = 24291.9436 VDWAALS = 52717.2131 EELEC = -485450.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 187016.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318174.3830 EKtot = 78116.4928 EPtot = -396290.8758 BOND = 1404.7449 ANGLE = 3637.1756 DIHED = 5347.2449 1-4 NB = 1811.7245 1-4 EEL = 24349.2040 VDWAALS = 53243.7034 EELEC = -486084.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 187017.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318172.7349 EKtot = 78068.2144 EPtot = -396240.9494 BOND = 1383.1022 ANGLE = 3670.3740 DIHED = 5403.9655 1-4 NB = 1774.4959 1-4 EEL = 24339.8049 VDWAALS = 52401.5647 EELEC = -485214.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 187018.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318172.6331 EKtot = 78022.8339 EPtot = -396195.4669 BOND = 1396.6938 ANGLE = 3689.6607 DIHED = 5391.2005 1-4 NB = 1775.0202 1-4 EEL = 24290.7108 VDWAALS = 52915.2717 EELEC = -485654.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 187019.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.9059 EKtot = 78135.5820 EPtot = -396309.4879 BOND = 1374.7814 ANGLE = 3664.4488 DIHED = 5408.0653 1-4 NB = 1797.0866 1-4 EEL = 24359.0377 VDWAALS = 52570.8761 EELEC = -485483.7838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 187020.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318173.4831 EKtot = 77885.3973 EPtot = -396058.8804 BOND = 1365.6581 ANGLE = 3660.4533 DIHED = 5380.9976 1-4 NB = 1797.3711 1-4 EEL = 24327.0177 VDWAALS = 52834.3671 EELEC = -485424.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 187021.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318172.7522 EKtot = 77969.7529 EPtot = -396142.5051 BOND = 1447.0377 ANGLE = 3651.2805 DIHED = 5386.7888 1-4 NB = 1773.6451 1-4 EEL = 24266.4427 VDWAALS = 52506.9819 EELEC = -485174.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 187022.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318172.2775 EKtot = 77988.3223 EPtot = -396160.5998 BOND = 1423.3374 ANGLE = 3646.7415 DIHED = 5418.2063 1-4 NB = 1800.3362 1-4 EEL = 24285.6180 VDWAALS = 52517.9985 EELEC = -485252.8378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 187023.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318173.3963 EKtot = 78054.4067 EPtot = -396227.8030 BOND = 1431.9197 ANGLE = 3667.7803 DIHED = 5369.4343 1-4 NB = 1780.9853 1-4 EEL = 24289.3836 VDWAALS = 52178.6367 EELEC = -484945.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 187024.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318173.9879 EKtot = 78316.7426 EPtot = -396490.7305 BOND = 1419.8334 ANGLE = 3678.5567 DIHED = 5395.8364 1-4 NB = 1812.3115 1-4 EEL = 24302.9897 VDWAALS = 52357.4262 EELEC = -485457.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 187025.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318172.8325 EKtot = 78359.8687 EPtot = -396532.7012 BOND = 1372.6360 ANGLE = 3691.0205 DIHED = 5374.7803 1-4 NB = 1770.5021 1-4 EEL = 24290.0155 VDWAALS = 52393.0717 EELEC = -485424.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 187026.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318173.9381 EKtot = 78329.8145 EPtot = -396503.7526 BOND = 1402.0765 ANGLE = 3623.3299 DIHED = 5375.1755 1-4 NB = 1787.2059 1-4 EEL = 24305.0873 VDWAALS = 52426.6334 EELEC = -485423.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 187027.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.9896 EKtot = 77981.9758 EPtot = -396155.9654 BOND = 1390.0983 ANGLE = 3678.5918 DIHED = 5383.9954 1-4 NB = 1790.1871 1-4 EEL = 24244.6300 VDWAALS = 52740.3089 EELEC = -485383.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 187028.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318173.4355 EKtot = 78155.0343 EPtot = -396328.4698 BOND = 1375.5863 ANGLE = 3700.5433 DIHED = 5379.2318 1-4 NB = 1785.9297 1-4 EEL = 24331.7234 VDWAALS = 52666.1767 EELEC = -485567.6610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 187029.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318174.6573 EKtot = 78034.6863 EPtot = -396209.3437 BOND = 1385.6267 ANGLE = 3690.8885 DIHED = 5383.6507 1-4 NB = 1801.3976 1-4 EEL = 24247.5635 VDWAALS = 52402.4354 EELEC = -485120.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 187030.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318173.5836 EKtot = 78240.5873 EPtot = -396414.1709 BOND = 1389.0715 ANGLE = 3666.9121 DIHED = 5369.9373 1-4 NB = 1796.5453 1-4 EEL = 24326.4719 VDWAALS = 51982.4938 EELEC = -484945.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 187031.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318173.7831 EKtot = 78234.1482 EPtot = -396407.9313 BOND = 1387.5772 ANGLE = 3678.9461 DIHED = 5430.1256 1-4 NB = 1797.8666 1-4 EEL = 24313.8945 VDWAALS = 52611.0882 EELEC = -485627.4295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 187032.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318172.1152 EKtot = 77897.9881 EPtot = -396070.1033 BOND = 1362.4795 ANGLE = 3664.7662 DIHED = 5376.7125 1-4 NB = 1784.9513 1-4 EEL = 24288.4870 VDWAALS = 52155.0506 EELEC = -484702.5503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 187033.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318173.0262 EKtot = 78146.9210 EPtot = -396319.9472 BOND = 1379.1572 ANGLE = 3685.2567 DIHED = 5393.0009 1-4 NB = 1791.9466 1-4 EEL = 24335.8545 VDWAALS = 52439.2389 EELEC = -485344.4019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 187034.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318172.6647 EKtot = 78380.8860 EPtot = -396553.5507 BOND = 1436.1634 ANGLE = 3670.9450 DIHED = 5420.6460 1-4 NB = 1780.5659 1-4 EEL = 24293.0211 VDWAALS = 52349.6215 EELEC = -485504.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 187035.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318176.0003 EKtot = 78528.9408 EPtot = -396704.9411 BOND = 1461.9606 ANGLE = 3632.1349 DIHED = 5373.8199 1-4 NB = 1777.4823 1-4 EEL = 24227.9874 VDWAALS = 52310.7777 EELEC = -485489.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 187036.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318173.2915 EKtot = 77890.4001 EPtot = -396063.6915 BOND = 1393.5704 ANGLE = 3720.3433 DIHED = 5374.4283 1-4 NB = 1783.5553 1-4 EEL = 24262.3976 VDWAALS = 52801.7907 EELEC = -485399.7772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 187037.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318174.5675 EKtot = 78244.5816 EPtot = -396419.1491 BOND = 1382.7090 ANGLE = 3729.0770 DIHED = 5400.3317 1-4 NB = 1810.2717 1-4 EEL = 24305.4942 VDWAALS = 52485.5202 EELEC = -485532.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 187038.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318174.0476 EKtot = 77917.6408 EPtot = -396091.6884 BOND = 1423.0930 ANGLE = 3711.9232 DIHED = 5381.2821 1-4 NB = 1781.7625 1-4 EEL = 24353.2003 VDWAALS = 52030.9395 EELEC = -484773.8890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 187039.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318174.0304 EKtot = 78284.8115 EPtot = -396458.8420 BOND = 1401.0060 ANGLE = 3733.4168 DIHED = 5401.5730 1-4 NB = 1778.0785 1-4 EEL = 24259.9380 VDWAALS = 52811.5962 EELEC = -485844.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 187040.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318171.9259 EKtot = 77892.7170 EPtot = -396064.6429 BOND = 1410.2142 ANGLE = 3726.8423 DIHED = 5441.1586 1-4 NB = 1811.7991 1-4 EEL = 24298.0258 VDWAALS = 52503.6223 EELEC = -485256.3052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 187041.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318172.7421 EKtot = 78036.3854 EPtot = -396209.1275 BOND = 1377.1359 ANGLE = 3727.0621 DIHED = 5404.0377 1-4 NB = 1797.2098 1-4 EEL = 24361.5622 VDWAALS = 52211.8092 EELEC = -485087.9444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 187042.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318172.9669 EKtot = 78325.4841 EPtot = -396498.4510 BOND = 1416.6334 ANGLE = 3698.0180 DIHED = 5368.4805 1-4 NB = 1776.6532 1-4 EEL = 24269.3635 VDWAALS = 52316.8696 EELEC = -485344.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 187043.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318173.4724 EKtot = 78347.0333 EPtot = -396520.5057 BOND = 1384.7786 ANGLE = 3798.3519 DIHED = 5366.0573 1-4 NB = 1759.8908 1-4 EEL = 24281.9942 VDWAALS = 52611.3025 EELEC = -485722.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 187044.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318173.3337 EKtot = 78228.2022 EPtot = -396401.5359 BOND = 1391.5132 ANGLE = 3741.5723 DIHED = 5395.0301 1-4 NB = 1787.9615 1-4 EEL = 24348.7613 VDWAALS = 53299.0548 EELEC = -486365.4291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 187045.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318173.3858 EKtot = 78047.5899 EPtot = -396220.9758 BOND = 1395.2162 ANGLE = 3699.5850 DIHED = 5401.3094 1-4 NB = 1793.3478 1-4 EEL = 24317.4250 VDWAALS = 52447.3013 EELEC = -485275.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 187046.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318172.5456 EKtot = 78192.4366 EPtot = -396364.9822 BOND = 1383.7114 ANGLE = 3703.3698 DIHED = 5405.0647 1-4 NB = 1793.1883 1-4 EEL = 24324.1490 VDWAALS = 52520.0859 EELEC = -485494.5512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 187047.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318174.5911 EKtot = 77954.5660 EPtot = -396129.1571 BOND = 1343.1552 ANGLE = 3720.4365 DIHED = 5377.9791 1-4 NB = 1815.1708 1-4 EEL = 24315.8494 VDWAALS = 52432.4602 EELEC = -485134.2082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 187048.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318173.6150 EKtot = 78107.3710 EPtot = -396280.9860 BOND = 1380.2566 ANGLE = 3701.8844 DIHED = 5338.1173 1-4 NB = 1803.5491 1-4 EEL = 24340.5824 VDWAALS = 53352.5550 EELEC = -486197.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 187049.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318174.8485 EKtot = 78106.2360 EPtot = -396281.0845 BOND = 1364.1516 ANGLE = 3757.4885 DIHED = 5339.5886 1-4 NB = 1788.8314 1-4 EEL = 24301.5811 VDWAALS = 52178.4057 EELEC = -485011.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 187050.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318173.6132 EKtot = 78109.9564 EPtot = -396283.5696 BOND = 1384.8318 ANGLE = 3670.2376 DIHED = 5342.1360 1-4 NB = 1792.7405 1-4 EEL = 24347.2299 VDWAALS = 52266.9404 EELEC = -485087.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 187051.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318173.3668 EKtot = 77944.2261 EPtot = -396117.5929 BOND = 1365.1556 ANGLE = 3698.5652 DIHED = 5341.8218 1-4 NB = 1779.8520 1-4 EEL = 24330.8085 VDWAALS = 52208.7677 EELEC = -484842.5638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 187052.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318174.2368 EKtot = 77988.3627 EPtot = -396162.5995 BOND = 1362.0439 ANGLE = 3667.7680 DIHED = 5339.8717 1-4 NB = 1781.6931 1-4 EEL = 24327.2192 VDWAALS = 52018.3225 EELEC = -484659.5179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 187053.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318173.8837 EKtot = 77871.2224 EPtot = -396045.1061 BOND = 1391.6421 ANGLE = 3726.1479 DIHED = 5383.9476 1-4 NB = 1807.2307 1-4 EEL = 24265.8390 VDWAALS = 52742.9805 EELEC = -485362.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 187054.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318173.6046 EKtot = 78420.8859 EPtot = -396594.4905 BOND = 1330.7772 ANGLE = 3744.7411 DIHED = 5369.5738 1-4 NB = 1803.7109 1-4 EEL = 24309.7880 VDWAALS = 53095.0116 EELEC = -486248.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 187055.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318172.8156 EKtot = 78042.7253 EPtot = -396215.5409 BOND = 1412.5446 ANGLE = 3789.9048 DIHED = 5379.5577 1-4 NB = 1778.1442 1-4 EEL = 24296.9180 VDWAALS = 52593.1220 EELEC = -485465.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 187056.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318172.2649 EKtot = 77757.9216 EPtot = -395930.1865 BOND = 1409.3880 ANGLE = 3730.0115 DIHED = 5347.1166 1-4 NB = 1789.4476 1-4 EEL = 24329.9247 VDWAALS = 52773.9060 EELEC = -485309.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 187057.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318172.5136 EKtot = 77889.9448 EPtot = -396062.4584 BOND = 1386.5088 ANGLE = 3729.0460 DIHED = 5406.7482 1-4 NB = 1801.3406 1-4 EEL = 24277.7196 VDWAALS = 52580.0419 EELEC = -485243.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 187058.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318171.8588 EKtot = 78097.1732 EPtot = -396269.0320 BOND = 1362.5745 ANGLE = 3683.2124 DIHED = 5388.1446 1-4 NB = 1814.1308 1-4 EEL = 24334.5146 VDWAALS = 52958.1360 EELEC = -485809.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 187059.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318172.2241 EKtot = 78141.1549 EPtot = -396313.3790 BOND = 1380.9413 ANGLE = 3687.3385 DIHED = 5389.2532 1-4 NB = 1811.0217 1-4 EEL = 24347.4856 VDWAALS = 52560.4552 EELEC = -485489.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 187060.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318171.4249 EKtot = 77910.9209 EPtot = -396082.3457 BOND = 1384.2570 ANGLE = 3710.2344 DIHED = 5383.5265 1-4 NB = 1791.2060 1-4 EEL = 24303.6030 VDWAALS = 52735.6056 EELEC = -485390.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 187061.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318173.1565 EKtot = 78237.5421 EPtot = -396410.6986 BOND = 1416.7387 ANGLE = 3626.3467 DIHED = 5392.8026 1-4 NB = 1750.9330 1-4 EEL = 24281.3007 VDWAALS = 52277.7856 EELEC = -485156.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 187062.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.6659 EKtot = 78107.0692 EPtot = -396279.7351 BOND = 1447.6434 ANGLE = 3629.8863 DIHED = 5375.9407 1-4 NB = 1745.4225 1-4 EEL = 24305.6854 VDWAALS = 52643.4421 EELEC = -485427.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 187063.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318173.2540 EKtot = 78330.3737 EPtot = -396503.6277 BOND = 1339.2339 ANGLE = 3694.5158 DIHED = 5351.9418 1-4 NB = 1804.2723 1-4 EEL = 24350.6624 VDWAALS = 52559.7026 EELEC = -485603.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 187064.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318171.5283 EKtot = 77911.5446 EPtot = -396083.0729 BOND = 1390.5474 ANGLE = 3696.0596 DIHED = 5354.4672 1-4 NB = 1802.7356 1-4 EEL = 24379.3934 VDWAALS = 52757.5413 EELEC = -485463.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3996E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 187065.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.5077 EKtot = 78053.9481 EPtot = -396226.4558 BOND = 1362.5901 ANGLE = 3624.4166 DIHED = 5366.2651 1-4 NB = 1829.5468 1-4 EEL = 24316.9113 VDWAALS = 52375.1436 EELEC = -485101.3291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 187066.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318172.4312 EKtot = 77895.6125 EPtot = -396068.0437 BOND = 1365.4403 ANGLE = 3714.9937 DIHED = 5384.7032 1-4 NB = 1783.9839 1-4 EEL = 24334.1165 VDWAALS = 52394.0051 EELEC = -485045.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3499E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 187067.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318173.1257 EKtot = 78381.2142 EPtot = -396554.3399 BOND = 1351.2092 ANGLE = 3673.8609 DIHED = 5358.2987 1-4 NB = 1780.1868 1-4 EEL = 24313.2041 VDWAALS = 52631.8608 EELEC = -485662.9604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 187068.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318170.8608 EKtot = 78011.2789 EPtot = -396182.1397 BOND = 1424.1324 ANGLE = 3718.4172 DIHED = 5355.5973 1-4 NB = 1774.0876 1-4 EEL = 24244.2990 VDWAALS = 52352.6083 EELEC = -485051.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 187069.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318171.5449 EKtot = 77917.3519 EPtot = -396088.8968 BOND = 1341.4091 ANGLE = 3772.2200 DIHED = 5359.5776 1-4 NB = 1806.8831 1-4 EEL = 24347.9134 VDWAALS = 52411.3106 EELEC = -485128.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 187070.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318171.3765 EKtot = 78047.5501 EPtot = -396218.9266 BOND = 1410.8800 ANGLE = 3711.7026 DIHED = 5343.9349 1-4 NB = 1782.7587 1-4 EEL = 24301.2053 VDWAALS = 52366.3827 EELEC = -485135.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 187071.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318172.6032 EKtot = 78255.3252 EPtot = -396427.9284 BOND = 1385.7138 ANGLE = 3774.4103 DIHED = 5363.3704 1-4 NB = 1758.6093 1-4 EEL = 24269.0974 VDWAALS = 52311.1642 EELEC = -485290.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 187072.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318173.9311 EKtot = 78182.6328 EPtot = -396356.5639 BOND = 1379.8307 ANGLE = 3639.7794 DIHED = 5344.9718 1-4 NB = 1802.4403 1-4 EEL = 24328.6319 VDWAALS = 52361.3933 EELEC = -485213.6113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 187073.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318172.5715 EKtot = 78245.2324 EPtot = -396417.8039 BOND = 1419.5584 ANGLE = 3695.1338 DIHED = 5369.4633 1-4 NB = 1780.5986 1-4 EEL = 24372.7015 VDWAALS = 52254.3769 EELEC = -485309.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 187074.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318171.6673 EKtot = 78136.5276 EPtot = -396308.1949 BOND = 1430.2823 ANGLE = 3682.3294 DIHED = 5418.1022 1-4 NB = 1784.0884 1-4 EEL = 24353.6427 VDWAALS = 52438.0410 EELEC = -485414.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 187075.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318172.2056 EKtot = 78049.7204 EPtot = -396221.9260 BOND = 1373.5544 ANGLE = 3676.4154 DIHED = 5348.9044 1-4 NB = 1810.7644 1-4 EEL = 24303.0439 VDWAALS = 52490.3348 EELEC = -485224.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 187076.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318175.0240 EKtot = 77864.1525 EPtot = -396039.1765 BOND = 1422.0435 ANGLE = 3660.6933 DIHED = 5356.0938 1-4 NB = 1754.9099 1-4 EEL = 24276.1763 VDWAALS = 52668.4518 EELEC = -485177.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 187077.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.3160 EKtot = 77992.1033 EPtot = -396164.4193 BOND = 1418.8752 ANGLE = 3614.1763 DIHED = 5373.0890 1-4 NB = 1775.7733 1-4 EEL = 24375.0043 VDWAALS = 52740.9261 EELEC = -485462.2635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 187078.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318171.3864 EKtot = 78313.7999 EPtot = -396485.1864 BOND = 1394.5339 ANGLE = 3705.3508 DIHED = 5341.8555 1-4 NB = 1772.0424 1-4 EEL = 24307.1916 VDWAALS = 52744.6533 EELEC = -485750.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 187079.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318172.8073 EKtot = 77968.4617 EPtot = -396141.2689 BOND = 1388.5512 ANGLE = 3655.2489 DIHED = 5397.8161 1-4 NB = 1789.4256 1-4 EEL = 24353.7289 VDWAALS = 52706.4630 EELEC = -485432.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 187080.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318172.2214 EKtot = 77804.0737 EPtot = -395976.2951 BOND = 1422.3364 ANGLE = 3637.1060 DIHED = 5386.5803 1-4 NB = 1791.9207 1-4 EEL = 24289.4072 VDWAALS = 52472.1159 EELEC = -484975.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 187081.000 TEMP(K) = 299.75 PRESS = 0.0 Etot = -318171.8214 EKtot = 77633.7712 EPtot = -395805.5926 BOND = 1409.8318 ANGLE = 3718.7295 DIHED = 5375.2213 1-4 NB = 1756.2075 1-4 EEL = 24334.7528 VDWAALS = 52060.7303 EELEC = -484461.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 187082.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318174.2000 EKtot = 78327.0887 EPtot = -396501.2887 BOND = 1368.9050 ANGLE = 3707.8142 DIHED = 5389.1435 1-4 NB = 1848.5175 1-4 EEL = 24416.5943 VDWAALS = 52404.5176 EELEC = -485636.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 187083.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318172.4244 EKtot = 78113.4378 EPtot = -396285.8622 BOND = 1396.5271 ANGLE = 3687.3474 DIHED = 5405.2308 1-4 NB = 1792.3843 1-4 EEL = 24312.6639 VDWAALS = 52731.2826 EELEC = -485611.2983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 187084.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318173.1430 EKtot = 77967.9672 EPtot = -396141.1102 BOND = 1414.4365 ANGLE = 3662.7175 DIHED = 5378.0748 1-4 NB = 1781.7214 1-4 EEL = 24312.2209 VDWAALS = 51818.8547 EELEC = -484509.1360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 187085.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318173.8405 EKtot = 78012.9590 EPtot = -396186.7995 BOND = 1410.2132 ANGLE = 3743.6910 DIHED = 5397.9376 1-4 NB = 1774.4155 1-4 EEL = 24303.3873 VDWAALS = 52515.3110 EELEC = -485331.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 187086.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -318174.0035 EKtot = 78513.6410 EPtot = -396687.6444 BOND = 1400.5336 ANGLE = 3701.1619 DIHED = 5374.3688 1-4 NB = 1807.7712 1-4 EEL = 24330.7197 VDWAALS = 52663.5206 EELEC = -485965.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 187087.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318171.8846 EKtot = 77854.5660 EPtot = -396026.4506 BOND = 1417.9075 ANGLE = 3809.5610 DIHED = 5393.9430 1-4 NB = 1786.5319 1-4 EEL = 24303.3705 VDWAALS = 52393.4316 EELEC = -485131.1961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 187088.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318172.4777 EKtot = 78235.5259 EPtot = -396408.0036 BOND = 1429.1270 ANGLE = 3756.2285 DIHED = 5332.1913 1-4 NB = 1784.0379 1-4 EEL = 24323.0872 VDWAALS = 51929.0764 EELEC = -484961.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 187089.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318174.3846 EKtot = 78016.9642 EPtot = -396191.3488 BOND = 1377.9960 ANGLE = 3675.6316 DIHED = 5334.3709 1-4 NB = 1787.2124 1-4 EEL = 24295.6161 VDWAALS = 52660.1786 EELEC = -485322.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 187090.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318172.7373 EKtot = 78299.2203 EPtot = -396471.9575 BOND = 1361.7008 ANGLE = 3688.5694 DIHED = 5434.6724 1-4 NB = 1798.1493 1-4 EEL = 24374.2049 VDWAALS = 52179.7398 EELEC = -485308.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 187091.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318172.2375 EKtot = 78274.4438 EPtot = -396446.6813 BOND = 1360.9673 ANGLE = 3746.0705 DIHED = 5416.9421 1-4 NB = 1808.8127 1-4 EEL = 24325.7682 VDWAALS = 52949.1846 EELEC = -486054.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 187092.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318172.4698 EKtot = 77921.0352 EPtot = -396093.5050 BOND = 1387.3423 ANGLE = 3661.9451 DIHED = 5406.0920 1-4 NB = 1769.2057 1-4 EEL = 24341.2531 VDWAALS = 52445.6020 EELEC = -485104.9452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 187093.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -318173.5414 EKtot = 77688.9148 EPtot = -395862.4562 BOND = 1387.5582 ANGLE = 3723.2799 DIHED = 5424.4083 1-4 NB = 1802.1362 1-4 EEL = 24296.1788 VDWAALS = 52335.1169 EELEC = -484831.1345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 187094.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318172.6065 EKtot = 78191.0680 EPtot = -396363.6745 BOND = 1432.7858 ANGLE = 3694.3504 DIHED = 5363.7404 1-4 NB = 1784.2724 1-4 EEL = 24392.0877 VDWAALS = 52689.8267 EELEC = -485720.7380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 187095.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318173.4820 EKtot = 78117.4450 EPtot = -396290.9271 BOND = 1412.4319 ANGLE = 3707.4592 DIHED = 5391.3835 1-4 NB = 1800.7829 1-4 EEL = 24366.5317 VDWAALS = 52900.1797 EELEC = -485869.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 187096.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318173.6551 EKtot = 78024.3009 EPtot = -396197.9561 BOND = 1382.2642 ANGLE = 3736.2869 DIHED = 5351.3793 1-4 NB = 1787.6932 1-4 EEL = 24378.4738 VDWAALS = 52906.9192 EELEC = -485740.9727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 187097.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.6553 EKtot = 77983.7365 EPtot = -396157.3918 BOND = 1468.7258 ANGLE = 3712.5442 DIHED = 5368.5448 1-4 NB = 1777.7394 1-4 EEL = 24313.7389 VDWAALS = 52045.2946 EELEC = -484843.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3958E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 187098.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318172.7929 EKtot = 78205.9074 EPtot = -396378.7002 BOND = 1383.8401 ANGLE = 3744.5817 DIHED = 5394.0229 1-4 NB = 1836.5347 1-4 EEL = 24391.1317 VDWAALS = 52225.7916 EELEC = -485354.6028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 187099.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318171.0556 EKtot = 77972.0805 EPtot = -396143.1361 BOND = 1397.8970 ANGLE = 3702.0432 DIHED = 5344.3819 1-4 NB = 1790.5009 1-4 EEL = 24317.2648 VDWAALS = 52399.4467 EELEC = -485094.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 187100.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318172.5703 EKtot = 78235.8277 EPtot = -396408.3980 BOND = 1382.9126 ANGLE = 3724.7827 DIHED = 5379.8046 1-4 NB = 1804.1155 1-4 EEL = 24350.6213 VDWAALS = 52296.7884 EELEC = -485347.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 187101.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318171.7159 EKtot = 78131.4528 EPtot = -396303.1686 BOND = 1382.2633 ANGLE = 3807.2572 DIHED = 5422.7453 1-4 NB = 1787.7400 1-4 EEL = 24328.4135 VDWAALS = 52632.8318 EELEC = -485664.4197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 187102.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318172.8054 EKtot = 77795.8869 EPtot = -395968.6923 BOND = 1440.7499 ANGLE = 3682.3309 DIHED = 5367.3310 1-4 NB = 1775.5093 1-4 EEL = 24347.9116 VDWAALS = 52304.3018 EELEC = -484886.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 187103.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318172.6607 EKtot = 78156.4442 EPtot = -396329.1050 BOND = 1384.5278 ANGLE = 3666.8533 DIHED = 5396.8118 1-4 NB = 1794.0167 1-4 EEL = 24372.0587 VDWAALS = 52926.8978 EELEC = -485870.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 187104.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318172.9297 EKtot = 78066.8140 EPtot = -396239.7438 BOND = 1359.3134 ANGLE = 3737.5810 DIHED = 5408.1128 1-4 NB = 1778.0118 1-4 EEL = 24359.9551 VDWAALS = 52685.6631 EELEC = -485568.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 187105.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318170.6381 EKtot = 77912.3517 EPtot = -396082.9898 BOND = 1361.2105 ANGLE = 3654.6821 DIHED = 5350.5346 1-4 NB = 1794.9749 1-4 EEL = 24391.7660 VDWAALS = 51920.8241 EELEC = -484556.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 187106.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318172.7774 EKtot = 78403.8870 EPtot = -396576.6643 BOND = 1335.3097 ANGLE = 3676.8340 DIHED = 5433.7390 1-4 NB = 1805.7784 1-4 EEL = 24402.6756 VDWAALS = 52648.1079 EELEC = -485879.1087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 187107.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318171.8303 EKtot = 78267.2758 EPtot = -396439.1061 BOND = 1392.3267 ANGLE = 3717.2527 DIHED = 5374.0687 1-4 NB = 1783.4813 1-4 EEL = 24308.6752 VDWAALS = 52528.8314 EELEC = -485543.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 187108.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318173.0860 EKtot = 78091.2088 EPtot = -396264.2949 BOND = 1402.0641 ANGLE = 3640.8057 DIHED = 5376.8817 1-4 NB = 1810.4435 1-4 EEL = 24385.6539 VDWAALS = 52916.2041 EELEC = -485796.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 187109.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318170.8125 EKtot = 77996.1228 EPtot = -396166.9353 BOND = 1375.6195 ANGLE = 3757.5004 DIHED = 5390.7115 1-4 NB = 1794.0603 1-4 EEL = 24376.3279 VDWAALS = 52541.1290 EELEC = -485402.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 187110.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318172.3839 EKtot = 78146.9696 EPtot = -396319.3535 BOND = 1362.9810 ANGLE = 3690.5305 DIHED = 5401.9157 1-4 NB = 1785.9308 1-4 EEL = 24352.0359 VDWAALS = 52190.7992 EELEC = -485103.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 187111.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318170.1407 EKtot = 77838.1921 EPtot = -396008.3328 BOND = 1368.4293 ANGLE = 3748.8203 DIHED = 5384.4966 1-4 NB = 1796.0321 1-4 EEL = 24351.2251 VDWAALS = 52476.8953 EELEC = -485134.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 187112.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318172.4049 EKtot = 78226.4546 EPtot = -396398.8595 BOND = 1443.8786 ANGLE = 3668.9976 DIHED = 5378.2026 1-4 NB = 1780.4921 1-4 EEL = 24338.2891 VDWAALS = 52199.7114 EELEC = -485208.4309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 187113.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318172.9434 EKtot = 78029.1226 EPtot = -396202.0660 BOND = 1398.2154 ANGLE = 3680.8203 DIHED = 5395.3770 1-4 NB = 1799.5926 1-4 EEL = 24364.3821 VDWAALS = 52507.3915 EELEC = -485347.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 187114.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318173.4735 EKtot = 78308.5658 EPtot = -396482.0393 BOND = 1420.6484 ANGLE = 3651.2100 DIHED = 5362.6224 1-4 NB = 1765.1072 1-4 EEL = 24293.1963 VDWAALS = 52881.6317 EELEC = -485856.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 187115.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318173.5467 EKtot = 77990.7357 EPtot = -396164.2824 BOND = 1415.6983 ANGLE = 3738.9604 DIHED = 5350.8270 1-4 NB = 1771.2726 1-4 EEL = 24380.5293 VDWAALS = 52533.0343 EELEC = -485354.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 187116.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318174.4899 EKtot = 78165.7630 EPtot = -396340.2528 BOND = 1359.1249 ANGLE = 3703.9852 DIHED = 5371.6282 1-4 NB = 1802.7817 1-4 EEL = 24348.4596 VDWAALS = 52511.0858 EELEC = -485437.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 187117.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.1123 EKtot = 78171.0026 EPtot = -396343.1149 BOND = 1360.5835 ANGLE = 3751.1599 DIHED = 5352.1632 1-4 NB = 1770.9731 1-4 EEL = 24310.7238 VDWAALS = 52158.4810 EELEC = -485047.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 187118.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.2767 EKtot = 78116.7413 EPtot = -396289.0180 BOND = 1443.5050 ANGLE = 3736.5539 DIHED = 5365.6410 1-4 NB = 1788.4608 1-4 EEL = 24256.5306 VDWAALS = 52211.3985 EELEC = -485091.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 187119.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318172.0637 EKtot = 77941.6000 EPtot = -396113.6637 BOND = 1411.8546 ANGLE = 3714.2134 DIHED = 5405.5017 1-4 NB = 1823.7740 1-4 EEL = 24337.0787 VDWAALS = 52677.6091 EELEC = -485483.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 187120.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318172.8170 EKtot = 78162.0476 EPtot = -396334.8646 BOND = 1423.8605 ANGLE = 3748.6290 DIHED = 5423.1564 1-4 NB = 1780.9424 1-4 EEL = 24295.3127 VDWAALS = 52255.1712 EELEC = -485261.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 187121.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318173.0390 EKtot = 78097.8469 EPtot = -396270.8859 BOND = 1378.1453 ANGLE = 3718.6802 DIHED = 5384.4565 1-4 NB = 1771.9698 1-4 EEL = 24373.2819 VDWAALS = 52135.3438 EELEC = -485032.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 187122.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318175.3936 EKtot = 78117.0854 EPtot = -396292.4790 BOND = 1373.3073 ANGLE = 3613.9603 DIHED = 5373.1516 1-4 NB = 1794.1780 1-4 EEL = 24346.0783 VDWAALS = 52138.3717 EELEC = -484931.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 187123.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318174.7800 EKtot = 78026.1008 EPtot = -396200.8808 BOND = 1371.1955 ANGLE = 3708.3803 DIHED = 5369.1383 1-4 NB = 1798.6547 1-4 EEL = 24464.6879 VDWAALS = 52276.9118 EELEC = -485189.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 187124.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318172.1505 EKtot = 77986.1824 EPtot = -396158.3329 BOND = 1360.9616 ANGLE = 3715.2812 DIHED = 5389.9816 1-4 NB = 1795.9462 1-4 EEL = 24387.4505 VDWAALS = 52228.3502 EELEC = -485036.3043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 187125.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318173.0248 EKtot = 78246.4617 EPtot = -396419.4865 BOND = 1402.4024 ANGLE = 3690.5134 DIHED = 5367.8876 1-4 NB = 1798.6705 1-4 EEL = 24283.6363 VDWAALS = 52685.4279 EELEC = -485648.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 187126.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318172.7924 EKtot = 77910.0897 EPtot = -396082.8821 BOND = 1384.8643 ANGLE = 3695.5780 DIHED = 5324.8541 1-4 NB = 1784.8523 1-4 EEL = 24321.1778 VDWAALS = 52832.7395 EELEC = -485426.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 187127.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318172.6688 EKtot = 78231.8518 EPtot = -396404.5206 BOND = 1408.9308 ANGLE = 3675.1008 DIHED = 5359.4036 1-4 NB = 1784.2711 1-4 EEL = 24339.8663 VDWAALS = 52474.0157 EELEC = -485446.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 187128.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318174.7216 EKtot = 77851.8614 EPtot = -396026.5829 BOND = 1356.3262 ANGLE = 3725.7931 DIHED = 5333.3482 1-4 NB = 1776.9800 1-4 EEL = 24298.7271 VDWAALS = 52221.0581 EELEC = -484738.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 187129.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318172.6450 EKtot = 78208.9146 EPtot = -396381.5596 BOND = 1403.8129 ANGLE = 3697.9138 DIHED = 5384.3584 1-4 NB = 1784.5304 1-4 EEL = 24334.9577 VDWAALS = 52368.0315 EELEC = -485355.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 187130.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.6961 EKtot = 78119.6355 EPtot = -396293.3317 BOND = 1391.9658 ANGLE = 3696.6742 DIHED = 5388.3408 1-4 NB = 1761.8120 1-4 EEL = 24306.2636 VDWAALS = 52450.0112 EELEC = -485288.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 187131.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318172.8499 EKtot = 78121.8269 EPtot = -396294.6768 BOND = 1413.8769 ANGLE = 3682.0442 DIHED = 5400.3490 1-4 NB = 1763.6233 1-4 EEL = 24280.4380 VDWAALS = 53206.0626 EELEC = -486041.0708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 187132.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318171.4226 EKtot = 77806.5756 EPtot = -395977.9982 BOND = 1410.6136 ANGLE = 3720.4252 DIHED = 5401.4202 1-4 NB = 1772.3998 1-4 EEL = 24329.1245 VDWAALS = 52229.3567 EELEC = -484841.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 187133.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318173.3179 EKtot = 78133.2763 EPtot = -396306.5942 BOND = 1358.9479 ANGLE = 3779.5891 DIHED = 5469.8800 1-4 NB = 1775.3063 1-4 EEL = 24303.6093 VDWAALS = 52321.4761 EELEC = -485315.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 187134.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318174.2278 EKtot = 78365.9530 EPtot = -396540.1808 BOND = 1376.2046 ANGLE = 3704.3219 DIHED = 5384.0195 1-4 NB = 1789.5010 1-4 EEL = 24293.7694 VDWAALS = 52338.9449 EELEC = -485426.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 187135.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318173.4501 EKtot = 77918.2250 EPtot = -396091.6751 BOND = 1377.0289 ANGLE = 3707.1337 DIHED = 5403.8379 1-4 NB = 1754.4530 1-4 EEL = 24276.2591 VDWAALS = 52924.7281 EELEC = -485535.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 187136.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318172.9863 EKtot = 78193.0969 EPtot = -396366.0832 BOND = 1448.2306 ANGLE = 3719.9777 DIHED = 5364.5459 1-4 NB = 1791.8986 1-4 EEL = 24290.1067 VDWAALS = 52017.9009 EELEC = -484998.7437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 187137.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318172.5049 EKtot = 78219.2321 EPtot = -396391.7370 BOND = 1419.1741 ANGLE = 3665.2125 DIHED = 5370.5416 1-4 NB = 1762.2635 1-4 EEL = 24351.4221 VDWAALS = 52292.4986 EELEC = -485252.8493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 187138.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318173.8344 EKtot = 78257.1149 EPtot = -396430.9493 BOND = 1434.2264 ANGLE = 3635.8147 DIHED = 5361.5055 1-4 NB = 1746.1086 1-4 EEL = 24315.6741 VDWAALS = 52701.5556 EELEC = -485625.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 187139.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318173.5602 EKtot = 78142.3061 EPtot = -396315.8663 BOND = 1414.2784 ANGLE = 3673.2618 DIHED = 5368.1475 1-4 NB = 1774.9348 1-4 EEL = 24315.5528 VDWAALS = 52195.0383 EELEC = -485057.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 187140.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318171.9408 EKtot = 77991.9024 EPtot = -396163.8432 BOND = 1369.8272 ANGLE = 3747.1953 DIHED = 5359.0423 1-4 NB = 1765.9016 1-4 EEL = 24314.0261 VDWAALS = 52660.2691 EELEC = -485380.1048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 187141.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318174.7077 EKtot = 78457.9777 EPtot = -396632.6854 BOND = 1402.9930 ANGLE = 3734.9067 DIHED = 5408.4302 1-4 NB = 1780.4220 1-4 EEL = 24386.8815 VDWAALS = 52867.8015 EELEC = -486214.1203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 187142.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318173.0147 EKtot = 78183.2750 EPtot = -396356.2897 BOND = 1404.1320 ANGLE = 3736.0707 DIHED = 5374.4634 1-4 NB = 1757.9412 1-4 EEL = 24221.1121 VDWAALS = 52711.1636 EELEC = -485561.1726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 187143.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318172.5412 EKtot = 78151.3096 EPtot = -396323.8508 BOND = 1353.1598 ANGLE = 3682.8802 DIHED = 5388.0729 1-4 NB = 1806.5538 1-4 EEL = 24302.2541 VDWAALS = 52564.5582 EELEC = -485421.3298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 187144.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318173.6385 EKtot = 78122.8308 EPtot = -396296.4693 BOND = 1357.5844 ANGLE = 3643.0927 DIHED = 5350.1669 1-4 NB = 1786.7011 1-4 EEL = 24307.9013 VDWAALS = 52424.9195 EELEC = -485166.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 187145.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318174.0673 EKtot = 78110.3045 EPtot = -396284.3718 BOND = 1371.1194 ANGLE = 3657.8194 DIHED = 5363.5770 1-4 NB = 1826.3199 1-4 EEL = 24329.4153 VDWAALS = 52315.5014 EELEC = -485148.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 187146.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318172.4855 EKtot = 78177.4725 EPtot = -396349.9579 BOND = 1371.8436 ANGLE = 3720.0269 DIHED = 5385.5844 1-4 NB = 1766.5243 1-4 EEL = 24304.7661 VDWAALS = 52418.5187 EELEC = -485317.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 187147.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318174.1159 EKtot = 77976.9860 EPtot = -396151.1019 BOND = 1408.4797 ANGLE = 3660.1043 DIHED = 5367.3997 1-4 NB = 1769.1917 1-4 EEL = 24236.0926 VDWAALS = 52435.7287 EELEC = -485028.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 187148.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318173.2421 EKtot = 77973.3422 EPtot = -396146.5843 BOND = 1384.6027 ANGLE = 3716.2563 DIHED = 5374.0621 1-4 NB = 1767.5749 1-4 EEL = 24323.6931 VDWAALS = 52234.0515 EELEC = -484946.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 187149.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318173.1691 EKtot = 78153.0486 EPtot = -396326.2177 BOND = 1362.3738 ANGLE = 3674.5156 DIHED = 5390.6895 1-4 NB = 1800.5633 1-4 EEL = 24350.9209 VDWAALS = 52159.9471 EELEC = -485065.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 187150.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318171.2108 EKtot = 77835.0722 EPtot = -396006.2829 BOND = 1418.8795 ANGLE = 3719.4403 DIHED = 5435.2075 1-4 NB = 1795.1957 1-4 EEL = 24353.6954 VDWAALS = 51916.5815 EELEC = -484645.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 187151.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318173.1882 EKtot = 77922.7607 EPtot = -396095.9489 BOND = 1361.1817 ANGLE = 3668.1827 DIHED = 5392.4743 1-4 NB = 1811.4803 1-4 EEL = 24317.0239 VDWAALS = 52366.8636 EELEC = -485013.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 187152.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318175.1116 EKtot = 78219.2748 EPtot = -396394.3864 BOND = 1350.5286 ANGLE = 3651.8867 DIHED = 5354.6001 1-4 NB = 1789.2406 1-4 EEL = 24330.3272 VDWAALS = 52428.1500 EELEC = -485299.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 187153.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318173.3995 EKtot = 78065.7782 EPtot = -396239.1777 BOND = 1353.6176 ANGLE = 3751.7756 DIHED = 5372.5794 1-4 NB = 1787.9615 1-4 EEL = 24394.1095 VDWAALS = 52839.5777 EELEC = -485738.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 187154.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318171.5825 EKtot = 78205.9044 EPtot = -396377.4869 BOND = 1387.4552 ANGLE = 3620.6856 DIHED = 5415.6473 1-4 NB = 1758.9416 1-4 EEL = 24306.0224 VDWAALS = 52216.4448 EELEC = -485082.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 187155.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318172.2160 EKtot = 77943.2062 EPtot = -396115.4222 BOND = 1405.4118 ANGLE = 3577.3423 DIHED = 5386.3256 1-4 NB = 1775.2299 1-4 EEL = 24325.1149 VDWAALS = 52541.2816 EELEC = -485126.1285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 187156.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318172.9205 EKtot = 78264.9748 EPtot = -396437.8953 BOND = 1343.7886 ANGLE = 3662.1452 DIHED = 5361.8428 1-4 NB = 1807.7063 1-4 EEL = 24378.8322 VDWAALS = 52618.8820 EELEC = -485611.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 187157.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318171.9195 EKtot = 78076.9083 EPtot = -396248.8278 BOND = 1365.1139 ANGLE = 3620.0832 DIHED = 5408.4158 1-4 NB = 1793.5713 1-4 EEL = 24294.5423 VDWAALS = 52524.6036 EELEC = -485255.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 187158.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318172.1442 EKtot = 78002.2992 EPtot = -396174.4434 BOND = 1399.5312 ANGLE = 3735.8819 DIHED = 5387.2694 1-4 NB = 1792.2738 1-4 EEL = 24336.0405 VDWAALS = 52165.4812 EELEC = -484990.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 187159.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318173.9839 EKtot = 78183.2335 EPtot = -396357.2174 BOND = 1402.4860 ANGLE = 3664.8163 DIHED = 5357.3410 1-4 NB = 1755.4315 1-4 EEL = 24355.4729 VDWAALS = 52121.9554 EELEC = -485014.7204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 187160.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318173.1451 EKtot = 77953.1939 EPtot = -396126.3391 BOND = 1367.9086 ANGLE = 3647.9315 DIHED = 5357.6395 1-4 NB = 1799.8186 1-4 EEL = 24374.0009 VDWAALS = 53139.0118 EELEC = -485812.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 187161.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318173.8739 EKtot = 78371.7989 EPtot = -396545.6728 BOND = 1399.8371 ANGLE = 3582.6952 DIHED = 5379.0391 1-4 NB = 1783.8746 1-4 EEL = 24366.1909 VDWAALS = 52788.5333 EELEC = -485845.8428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 187162.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318171.9246 EKtot = 77961.0366 EPtot = -396132.9611 BOND = 1404.4738 ANGLE = 3674.5635 DIHED = 5400.9630 1-4 NB = 1802.8299 1-4 EEL = 24314.7936 VDWAALS = 52842.8779 EELEC = -485573.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 187163.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318172.0154 EKtot = 77878.5462 EPtot = -396050.5617 BOND = 1339.0127 ANGLE = 3668.2192 DIHED = 5371.4710 1-4 NB = 1808.9376 1-4 EEL = 24411.3760 VDWAALS = 52455.3935 EELEC = -485104.9716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 187164.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318171.6326 EKtot = 77959.9484 EPtot = -396131.5810 BOND = 1324.8065 ANGLE = 3631.5621 DIHED = 5394.8940 1-4 NB = 1798.8204 1-4 EEL = 24325.8455 VDWAALS = 51691.5717 EELEC = -484299.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 187165.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318173.6325 EKtot = 78026.7123 EPtot = -396200.3447 BOND = 1359.3871 ANGLE = 3651.0937 DIHED = 5413.5706 1-4 NB = 1780.6233 1-4 EEL = 24300.3990 VDWAALS = 52725.2255 EELEC = -485430.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2866E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 187166.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318173.6022 EKtot = 78164.4867 EPtot = -396338.0888 BOND = 1347.8225 ANGLE = 3636.8252 DIHED = 5391.1065 1-4 NB = 1782.5351 1-4 EEL = 24328.2347 VDWAALS = 52148.0231 EELEC = -484972.6359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 187167.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318172.9060 EKtot = 77998.9125 EPtot = -396171.8184 BOND = 1380.4769 ANGLE = 3609.0465 DIHED = 5376.4220 1-4 NB = 1795.7350 1-4 EEL = 24366.9674 VDWAALS = 52263.5990 EELEC = -484964.0651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 187168.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318175.0850 EKtot = 78383.6065 EPtot = -396558.6914 BOND = 1375.2650 ANGLE = 3624.6188 DIHED = 5380.4564 1-4 NB = 1796.3284 1-4 EEL = 24369.8674 VDWAALS = 52479.0149 EELEC = -485584.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 187169.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318174.2722 EKtot = 78276.8181 EPtot = -396451.0903 BOND = 1394.1199 ANGLE = 3669.1083 DIHED = 5375.3273 1-4 NB = 1761.1085 1-4 EEL = 24372.7923 VDWAALS = 52266.3271 EELEC = -485289.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 187170.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318172.5267 EKtot = 77834.2911 EPtot = -396006.8177 BOND = 1414.5274 ANGLE = 3640.1589 DIHED = 5394.7352 1-4 NB = 1782.8208 1-4 EEL = 24251.0571 VDWAALS = 52380.3338 EELEC = -484870.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 187171.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318172.4148 EKtot = 77729.0635 EPtot = -395901.4782 BOND = 1419.2766 ANGLE = 3688.7443 DIHED = 5370.6452 1-4 NB = 1793.9738 1-4 EEL = 24316.9672 VDWAALS = 53029.2695 EELEC = -485520.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 187172.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.2791 EKtot = 78089.8657 EPtot = -396263.1448 BOND = 1408.4286 ANGLE = 3675.4618 DIHED = 5395.4606 1-4 NB = 1784.9046 1-4 EEL = 24264.5097 VDWAALS = 52881.9600 EELEC = -485673.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 187173.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318171.6115 EKtot = 78517.0133 EPtot = -396688.6248 BOND = 1385.5516 ANGLE = 3717.7705 DIHED = 5398.0150 1-4 NB = 1809.6176 1-4 EEL = 24262.1785 VDWAALS = 52127.9940 EELEC = -485389.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 187174.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318172.2253 EKtot = 77919.3511 EPtot = -396091.5763 BOND = 1425.0814 ANGLE = 3757.3953 DIHED = 5374.3373 1-4 NB = 1793.0340 1-4 EEL = 24309.9276 VDWAALS = 52373.4308 EELEC = -485124.7826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 187175.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318171.9185 EKtot = 77900.0526 EPtot = -396071.9711 BOND = 1439.9769 ANGLE = 3680.4110 DIHED = 5396.6985 1-4 NB = 1760.8453 1-4 EEL = 24239.6888 VDWAALS = 52263.8397 EELEC = -484853.4312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 187176.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318172.9118 EKtot = 78212.5769 EPtot = -396385.4887 BOND = 1401.1573 ANGLE = 3661.6170 DIHED = 5416.5533 1-4 NB = 1764.8645 1-4 EEL = 24344.2626 VDWAALS = 52093.0232 EELEC = -485066.9666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 187177.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318173.5255 EKtot = 77939.3314 EPtot = -396112.8570 BOND = 1412.5521 ANGLE = 3705.2503 DIHED = 5384.7996 1-4 NB = 1766.8070 1-4 EEL = 24265.3493 VDWAALS = 52574.3378 EELEC = -485221.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 187178.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318173.0916 EKtot = 78126.4504 EPtot = -396299.5420 BOND = 1408.9342 ANGLE = 3669.2977 DIHED = 5355.8289 1-4 NB = 1793.0614 1-4 EEL = 24270.1491 VDWAALS = 52027.8321 EELEC = -484824.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 187179.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.7043 EKtot = 77992.4538 EPtot = -396165.1581 BOND = 1395.9957 ANGLE = 3680.5393 DIHED = 5395.0760 1-4 NB = 1804.5105 1-4 EEL = 24382.4049 VDWAALS = 52499.3618 EELEC = -485323.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 187180.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318174.0614 EKtot = 78369.6455 EPtot = -396543.7069 BOND = 1396.1013 ANGLE = 3669.2052 DIHED = 5371.7112 1-4 NB = 1810.1574 1-4 EEL = 24327.2243 VDWAALS = 52151.6434 EELEC = -485269.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 187181.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318172.5803 EKtot = 77869.5595 EPtot = -396042.1398 BOND = 1406.3035 ANGLE = 3671.9144 DIHED = 5382.0699 1-4 NB = 1802.4584 1-4 EEL = 24279.5793 VDWAALS = 51860.1235 EELEC = -484444.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 187182.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318173.6484 EKtot = 78232.7791 EPtot = -396406.4275 BOND = 1370.7727 ANGLE = 3588.4945 DIHED = 5375.1970 1-4 NB = 1809.9912 1-4 EEL = 24411.6149 VDWAALS = 52359.5014 EELEC = -485321.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 187183.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318171.2298 EKtot = 78371.2949 EPtot = -396542.5246 BOND = 1396.0040 ANGLE = 3614.7789 DIHED = 5418.8531 1-4 NB = 1790.7559 1-4 EEL = 24297.4629 VDWAALS = 52726.2334 EELEC = -485786.6128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 187184.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318172.9758 EKtot = 78159.7276 EPtot = -396332.7034 BOND = 1397.8146 ANGLE = 3697.4559 DIHED = 5390.7306 1-4 NB = 1788.5796 1-4 EEL = 24311.0558 VDWAALS = 52300.4328 EELEC = -485218.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 187185.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318171.9766 EKtot = 77981.1658 EPtot = -396153.1425 BOND = 1416.2128 ANGLE = 3605.7741 DIHED = 5339.8103 1-4 NB = 1825.8931 1-4 EEL = 24370.6893 VDWAALS = 52109.6554 EELEC = -484821.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 187186.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318172.0001 EKtot = 77964.9994 EPtot = -396136.9995 BOND = 1394.8385 ANGLE = 3654.9956 DIHED = 5375.9820 1-4 NB = 1759.4803 1-4 EEL = 24334.1388 VDWAALS = 51988.7156 EELEC = -484645.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 187187.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318174.6326 EKtot = 78180.5414 EPtot = -396355.1740 BOND = 1371.3289 ANGLE = 3651.8309 DIHED = 5402.9486 1-4 NB = 1766.3463 1-4 EEL = 24305.7770 VDWAALS = 52309.0365 EELEC = -485162.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 187188.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318173.1898 EKtot = 78106.8244 EPtot = -396280.0142 BOND = 1392.1740 ANGLE = 3654.4554 DIHED = 5369.1304 1-4 NB = 1790.1054 1-4 EEL = 24344.9236 VDWAALS = 52552.4292 EELEC = -485383.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 187189.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318173.7589 EKtot = 78220.7088 EPtot = -396394.4677 BOND = 1387.1231 ANGLE = 3675.3408 DIHED = 5391.0501 1-4 NB = 1777.3295 1-4 EEL = 24277.4703 VDWAALS = 52754.4215 EELEC = -485657.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 187190.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318173.7960 EKtot = 78278.8948 EPtot = -396452.6908 BOND = 1313.9464 ANGLE = 3746.6227 DIHED = 5352.3748 1-4 NB = 1803.7965 1-4 EEL = 24292.7837 VDWAALS = 52368.9843 EELEC = -485331.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7379E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 187191.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318173.4321 EKtot = 78025.6979 EPtot = -396199.1301 BOND = 1389.4071 ANGLE = 3712.2955 DIHED = 5358.7153 1-4 NB = 1785.0864 1-4 EEL = 24270.7621 VDWAALS = 52356.6266 EELEC = -485072.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 187192.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318173.7231 EKtot = 78160.3617 EPtot = -396334.0847 BOND = 1369.3943 ANGLE = 3709.3328 DIHED = 5349.4860 1-4 NB = 1782.9045 1-4 EEL = 24294.5367 VDWAALS = 52494.1396 EELEC = -485333.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 187193.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318172.6462 EKtot = 78029.4234 EPtot = -396202.0696 BOND = 1360.7920 ANGLE = 3791.8201 DIHED = 5402.0953 1-4 NB = 1799.3802 1-4 EEL = 24316.8674 VDWAALS = 52805.3227 EELEC = -485678.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 187194.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318175.1226 EKtot = 78198.6449 EPtot = -396373.7675 BOND = 1400.0391 ANGLE = 3643.9803 DIHED = 5387.1211 1-4 NB = 1788.6970 1-4 EEL = 24332.0541 VDWAALS = 52314.7273 EELEC = -485240.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 187195.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318173.0340 EKtot = 78320.1637 EPtot = -396493.1976 BOND = 1369.5270 ANGLE = 3728.1445 DIHED = 5389.6681 1-4 NB = 1776.6450 1-4 EEL = 24312.6096 VDWAALS = 52128.2339 EELEC = -485198.0258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 187196.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318173.1730 EKtot = 78096.6966 EPtot = -396269.8696 BOND = 1380.4206 ANGLE = 3644.6379 DIHED = 5417.4616 1-4 NB = 1762.9513 1-4 EEL = 24410.9696 VDWAALS = 52383.5142 EELEC = -485269.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 187197.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.0207 EKtot = 78119.8885 EPtot = -396292.9092 BOND = 1382.3754 ANGLE = 3743.7546 DIHED = 5413.4465 1-4 NB = 1796.6499 1-4 EEL = 24285.3845 VDWAALS = 51942.1942 EELEC = -484856.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 187198.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318172.7338 EKtot = 77912.5510 EPtot = -396085.2848 BOND = 1405.5200 ANGLE = 3667.9176 DIHED = 5331.0448 1-4 NB = 1777.1413 1-4 EEL = 24328.1143 VDWAALS = 52575.3357 EELEC = -485170.3585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 187199.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318171.9553 EKtot = 78026.0490 EPtot = -396198.0043 BOND = 1432.2254 ANGLE = 3700.3651 DIHED = 5423.3582 1-4 NB = 1770.7960 1-4 EEL = 24328.2289 VDWAALS = 53294.8426 EELEC = -486147.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 187200.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318171.9899 EKtot = 77855.7692 EPtot = -396027.7591 BOND = 1402.6764 ANGLE = 3720.3763 DIHED = 5347.0327 1-4 NB = 1796.5082 1-4 EEL = 24323.2792 VDWAALS = 52476.8611 EELEC = -485094.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 187201.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318171.6978 EKtot = 78254.9434 EPtot = -396426.6413 BOND = 1417.5369 ANGLE = 3787.6091 DIHED = 5344.8790 1-4 NB = 1802.9387 1-4 EEL = 24308.2940 VDWAALS = 52661.9024 EELEC = -485749.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 187202.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318173.0981 EKtot = 78004.6821 EPtot = -396177.7803 BOND = 1379.3122 ANGLE = 3662.1850 DIHED = 5408.9644 1-4 NB = 1776.9546 1-4 EEL = 24279.8227 VDWAALS = 51506.4092 EELEC = -484191.4285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 187203.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318173.9702 EKtot = 77732.1894 EPtot = -395906.1596 BOND = 1382.8281 ANGLE = 3708.2964 DIHED = 5370.7336 1-4 NB = 1785.1636 1-4 EEL = 24248.4882 VDWAALS = 52371.5520 EELEC = -484773.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 187204.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318174.7670 EKtot = 78090.6241 EPtot = -396265.3912 BOND = 1388.7335 ANGLE = 3658.0759 DIHED = 5345.0372 1-4 NB = 1799.5483 1-4 EEL = 24333.3232 VDWAALS = 52325.0885 EELEC = -485115.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4187E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 187205.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318171.6767 EKtot = 77827.4775 EPtot = -395999.1542 BOND = 1378.4385 ANGLE = 3616.3736 DIHED = 5403.9373 1-4 NB = 1805.2197 1-4 EEL = 24345.1763 VDWAALS = 52486.1458 EELEC = -485034.4454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 187206.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318173.0776 EKtot = 78342.5874 EPtot = -396515.6649 BOND = 1400.3264 ANGLE = 3670.6628 DIHED = 5380.2350 1-4 NB = 1776.7868 1-4 EEL = 24282.8482 VDWAALS = 52273.5432 EELEC = -485300.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 187207.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318172.1782 EKtot = 77919.7311 EPtot = -396091.9092 BOND = 1379.2949 ANGLE = 3578.8041 DIHED = 5387.3324 1-4 NB = 1801.6099 1-4 EEL = 24341.9877 VDWAALS = 52111.8100 EELEC = -484692.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 187208.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318172.4913 EKtot = 78019.4868 EPtot = -396191.9781 BOND = 1399.6873 ANGLE = 3705.9504 DIHED = 5375.2630 1-4 NB = 1785.6419 1-4 EEL = 24287.1295 VDWAALS = 52152.6062 EELEC = -484898.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 187209.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318171.6254 EKtot = 77945.2018 EPtot = -396116.8271 BOND = 1401.5367 ANGLE = 3711.4948 DIHED = 5328.8927 1-4 NB = 1795.3878 1-4 EEL = 24282.1191 VDWAALS = 52064.4447 EELEC = -484700.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 187210.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318172.8245 EKtot = 77927.4653 EPtot = -396100.2898 BOND = 1443.0957 ANGLE = 3663.3509 DIHED = 5377.8998 1-4 NB = 1791.0624 1-4 EEL = 24262.7311 VDWAALS = 52422.6400 EELEC = -485061.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 187211.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318173.0916 EKtot = 78128.1627 EPtot = -396301.2542 BOND = 1413.0765 ANGLE = 3637.2721 DIHED = 5349.1024 1-4 NB = 1779.9552 1-4 EEL = 24328.1699 VDWAALS = 52623.9750 EELEC = -485432.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 187212.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318170.9919 EKtot = 77966.5378 EPtot = -396137.5297 BOND = 1367.2205 ANGLE = 3680.4451 DIHED = 5377.8019 1-4 NB = 1818.2315 1-4 EEL = 24352.5231 VDWAALS = 52302.0790 EELEC = -485035.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 187213.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.8097 EKtot = 78108.5418 EPtot = -396281.3515 BOND = 1383.2834 ANGLE = 3645.3025 DIHED = 5353.3394 1-4 NB = 1789.0394 1-4 EEL = 24330.1540 VDWAALS = 51943.9206 EELEC = -484726.3907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 187214.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318172.8270 EKtot = 77864.3944 EPtot = -396037.2214 BOND = 1339.8677 ANGLE = 3704.7182 DIHED = 5373.2048 1-4 NB = 1801.5855 1-4 EEL = 24409.0876 VDWAALS = 52878.5784 EELEC = -485544.2635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 187215.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318172.5533 EKtot = 77741.3615 EPtot = -395913.9148 BOND = 1405.7490 ANGLE = 3687.3616 DIHED = 5354.9933 1-4 NB = 1787.0804 1-4 EEL = 24344.9599 VDWAALS = 52488.1961 EELEC = -484982.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 187216.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318171.8084 EKtot = 77971.8842 EPtot = -396143.6926 BOND = 1361.7486 ANGLE = 3657.4370 DIHED = 5420.1030 1-4 NB = 1780.0149 1-4 EEL = 24300.4095 VDWAALS = 52516.1278 EELEC = -485179.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 187217.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318171.6379 EKtot = 78158.9734 EPtot = -396330.6114 BOND = 1396.7693 ANGLE = 3717.8483 DIHED = 5381.2814 1-4 NB = 1798.1980 1-4 EEL = 24257.5901 VDWAALS = 51982.0746 EELEC = -484864.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 187218.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318172.9997 EKtot = 78295.6817 EPtot = -396468.6814 BOND = 1383.3431 ANGLE = 3672.6492 DIHED = 5400.7900 1-4 NB = 1783.0489 1-4 EEL = 24293.9378 VDWAALS = 52297.5234 EELEC = -485299.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 187219.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318172.0316 EKtot = 78080.1007 EPtot = -396252.1324 BOND = 1421.9868 ANGLE = 3713.9658 DIHED = 5365.9067 1-4 NB = 1778.9748 1-4 EEL = 24300.6797 VDWAALS = 52647.1407 EELEC = -485480.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 187220.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318172.8965 EKtot = 78147.2296 EPtot = -396320.1262 BOND = 1348.9879 ANGLE = 3728.3793 DIHED = 5347.4777 1-4 NB = 1789.2664 1-4 EEL = 24328.1963 VDWAALS = 53129.0437 EELEC = -485991.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 187221.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318172.4442 EKtot = 78313.5620 EPtot = -396486.0061 BOND = 1351.0355 ANGLE = 3678.7079 DIHED = 5378.6510 1-4 NB = 1799.0347 1-4 EEL = 24339.8442 VDWAALS = 52233.7166 EELEC = -485266.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 187222.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318172.0897 EKtot = 78022.0153 EPtot = -396194.1050 BOND = 1396.4383 ANGLE = 3753.0772 DIHED = 5380.9909 1-4 NB = 1782.2246 1-4 EEL = 24298.0249 VDWAALS = 52290.7373 EELEC = -485095.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 187223.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318173.4808 EKtot = 77829.0343 EPtot = -396002.5150 BOND = 1373.6164 ANGLE = 3692.7933 DIHED = 5371.9457 1-4 NB = 1767.0002 1-4 EEL = 24343.5570 VDWAALS = 52230.0409 EELEC = -484781.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 187224.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318172.9054 EKtot = 78004.6220 EPtot = -396177.5274 BOND = 1375.7715 ANGLE = 3699.5689 DIHED = 5414.0290 1-4 NB = 1792.1504 1-4 EEL = 24359.9432 VDWAALS = 52221.5518 EELEC = -485040.5422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 187225.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318174.0867 EKtot = 78217.3107 EPtot = -396391.3974 BOND = 1439.9845 ANGLE = 3754.6048 DIHED = 5313.5763 1-4 NB = 1767.3031 1-4 EEL = 24329.2280 VDWAALS = 52457.9324 EELEC = -485454.0264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 187226.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318172.4267 EKtot = 77990.8148 EPtot = -396163.2415 BOND = 1421.4168 ANGLE = 3742.6909 DIHED = 5388.7339 1-4 NB = 1761.2194 1-4 EEL = 24273.9876 VDWAALS = 52225.5576 EELEC = -484976.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 187227.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318172.3178 EKtot = 78285.7943 EPtot = -396458.1121 BOND = 1422.2300 ANGLE = 3748.6977 DIHED = 5377.8525 1-4 NB = 1807.4858 1-4 EEL = 24333.1791 VDWAALS = 52127.9924 EELEC = -485275.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 187228.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318172.5565 EKtot = 78082.6984 EPtot = -396255.2549 BOND = 1399.9556 ANGLE = 3724.5191 DIHED = 5354.7907 1-4 NB = 1806.1924 1-4 EEL = 24310.7552 VDWAALS = 52705.6591 EELEC = -485557.1270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 187229.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.8204 EKtot = 78014.1043 EPtot = -396186.9248 BOND = 1399.8267 ANGLE = 3773.3704 DIHED = 5341.6682 1-4 NB = 1787.4048 1-4 EEL = 24297.1080 VDWAALS = 52468.2663 EELEC = -485254.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 187230.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318172.3621 EKtot = 77976.2706 EPtot = -396148.6328 BOND = 1412.3826 ANGLE = 3734.4346 DIHED = 5376.7582 1-4 NB = 1797.1338 1-4 EEL = 24359.2364 VDWAALS = 52418.3784 EELEC = -485246.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 187231.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318173.2632 EKtot = 77817.8503 EPtot = -395991.1135 BOND = 1367.3928 ANGLE = 3800.1484 DIHED = 5390.6541 1-4 NB = 1780.4544 1-4 EEL = 24344.7767 VDWAALS = 52502.5066 EELEC = -485177.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 187232.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318172.5938 EKtot = 78266.5137 EPtot = -396439.1074 BOND = 1412.4309 ANGLE = 3728.4478 DIHED = 5406.8048 1-4 NB = 1775.2697 1-4 EEL = 24338.7355 VDWAALS = 52396.9278 EELEC = -485497.7240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 187233.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318173.2490 EKtot = 77942.3800 EPtot = -396115.6290 BOND = 1351.9365 ANGLE = 3777.3099 DIHED = 5393.8810 1-4 NB = 1785.2896 1-4 EEL = 24330.8306 VDWAALS = 52541.7665 EELEC = -485296.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 187234.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318173.7179 EKtot = 78219.4447 EPtot = -396393.1626 BOND = 1337.1240 ANGLE = 3723.0547 DIHED = 5390.4854 1-4 NB = 1798.6236 1-4 EEL = 24377.6478 VDWAALS = 52080.8186 EELEC = -485100.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 187235.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318172.7503 EKtot = 78054.6753 EPtot = -396227.4256 BOND = 1352.5631 ANGLE = 3707.2238 DIHED = 5428.7466 1-4 NB = 1785.4878 1-4 EEL = 24308.8741 VDWAALS = 52954.9803 EELEC = -485765.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 187236.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318173.0012 EKtot = 78150.1479 EPtot = -396323.1490 BOND = 1437.4431 ANGLE = 3749.3121 DIHED = 5398.7717 1-4 NB = 1769.5019 1-4 EEL = 24267.1010 VDWAALS = 52451.8953 EELEC = -485397.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 187237.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318172.8177 EKtot = 78432.0515 EPtot = -396604.8691 BOND = 1356.4517 ANGLE = 3775.0413 DIHED = 5390.2124 1-4 NB = 1785.0748 1-4 EEL = 24347.4134 VDWAALS = 52026.7992 EELEC = -485285.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 187238.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318173.4041 EKtot = 78140.4913 EPtot = -396313.8954 BOND = 1446.4753 ANGLE = 3739.4039 DIHED = 5371.9209 1-4 NB = 1780.9207 1-4 EEL = 24274.3617 VDWAALS = 52351.4910 EELEC = -485278.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 187239.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318173.2173 EKtot = 77734.0934 EPtot = -395907.3107 BOND = 1429.0263 ANGLE = 3677.7885 DIHED = 5372.6205 1-4 NB = 1776.6260 1-4 EEL = 24319.3155 VDWAALS = 52177.4404 EELEC = -484660.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 187240.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318174.0147 EKtot = 78344.1022 EPtot = -396518.1169 BOND = 1383.3089 ANGLE = 3674.3314 DIHED = 5371.9253 1-4 NB = 1783.0270 1-4 EEL = 24311.0460 VDWAALS = 51755.1293 EELEC = -484796.8849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 187241.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318172.3684 EKtot = 78178.0852 EPtot = -396350.4536 BOND = 1373.3588 ANGLE = 3765.7038 DIHED = 5369.5572 1-4 NB = 1775.6447 1-4 EEL = 24338.5743 VDWAALS = 52469.4939 EELEC = -485442.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 187242.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318172.9817 EKtot = 78119.9831 EPtot = -396292.9648 BOND = 1365.0972 ANGLE = 3684.7850 DIHED = 5397.0276 1-4 NB = 1761.2256 1-4 EEL = 24249.4583 VDWAALS = 52386.1973 EELEC = -485136.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 187243.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318173.5217 EKtot = 77909.4912 EPtot = -396083.0130 BOND = 1402.3764 ANGLE = 3719.2855 DIHED = 5361.2715 1-4 NB = 1787.8080 1-4 EEL = 24304.9567 VDWAALS = 52166.1840 EELEC = -484824.8951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 187244.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318171.8407 EKtot = 78022.2470 EPtot = -396194.0876 BOND = 1446.1188 ANGLE = 3687.8754 DIHED = 5399.2627 1-4 NB = 1781.8569 1-4 EEL = 24312.7410 VDWAALS = 52616.3654 EELEC = -485438.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 187245.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318172.3242 EKtot = 78059.6958 EPtot = -396232.0200 BOND = 1415.4120 ANGLE = 3740.9463 DIHED = 5388.1549 1-4 NB = 1757.2100 1-4 EEL = 24314.5123 VDWAALS = 52633.0304 EELEC = -485481.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 187246.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318172.8580 EKtot = 77903.1890 EPtot = -396076.0470 BOND = 1391.3633 ANGLE = 3709.8817 DIHED = 5413.8964 1-4 NB = 1805.4450 1-4 EEL = 24242.0231 VDWAALS = 52428.7974 EELEC = -485067.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 187247.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318172.3757 EKtot = 78214.9544 EPtot = -396387.3301 BOND = 1393.5715 ANGLE = 3735.1722 DIHED = 5409.0233 1-4 NB = 1753.9701 1-4 EEL = 24269.2347 VDWAALS = 52281.4667 EELEC = -485229.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 187248.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318172.6522 EKtot = 78043.5304 EPtot = -396216.1826 BOND = 1380.6134 ANGLE = 3764.4623 DIHED = 5412.7075 1-4 NB = 1795.1076 1-4 EEL = 24243.3288 VDWAALS = 52592.2489 EELEC = -485404.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 187249.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318174.0791 EKtot = 78212.7329 EPtot = -396386.8120 BOND = 1406.4840 ANGLE = 3702.3056 DIHED = 5407.0533 1-4 NB = 1767.0420 1-4 EEL = 24315.1466 VDWAALS = 51984.7037 EELEC = -484969.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 187250.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318173.3759 EKtot = 78103.3788 EPtot = -396276.7547 BOND = 1434.7444 ANGLE = 3706.6569 DIHED = 5357.4220 1-4 NB = 1780.5802 1-4 EEL = 24349.8104 VDWAALS = 52718.4011 EELEC = -485624.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 187251.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318174.6161 EKtot = 78196.5888 EPtot = -396371.2049 BOND = 1389.0207 ANGLE = 3675.5463 DIHED = 5363.7428 1-4 NB = 1811.0749 1-4 EEL = 24416.7176 VDWAALS = 52303.1990 EELEC = -485330.5062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 187252.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318176.1756 EKtot = 78213.8680 EPtot = -396390.0435 BOND = 1405.1219 ANGLE = 3724.5685 DIHED = 5386.8013 1-4 NB = 1794.2580 1-4 EEL = 24268.5864 VDWAALS = 52052.4478 EELEC = -485021.8276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 187253.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318173.5570 EKtot = 77896.1402 EPtot = -396069.6973 BOND = 1335.0631 ANGLE = 3812.6740 DIHED = 5401.7951 1-4 NB = 1781.2979 1-4 EEL = 24320.7402 VDWAALS = 52236.3680 EELEC = -484957.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 187254.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318174.9233 EKtot = 78140.1440 EPtot = -396315.0672 BOND = 1410.7601 ANGLE = 3702.2822 DIHED = 5413.6343 1-4 NB = 1805.4745 1-4 EEL = 24375.0459 VDWAALS = 52535.4972 EELEC = -485557.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 187255.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318173.9982 EKtot = 78469.7681 EPtot = -396643.7663 BOND = 1347.1713 ANGLE = 3773.6246 DIHED = 5334.7546 1-4 NB = 1786.6360 1-4 EEL = 24268.0851 VDWAALS = 52585.3224 EELEC = -485739.3603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 187256.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318173.7245 EKtot = 77830.8622 EPtot = -396004.5867 BOND = 1423.5587 ANGLE = 3750.4492 DIHED = 5399.5749 1-4 NB = 1802.4940 1-4 EEL = 24329.2090 VDWAALS = 52070.6526 EELEC = -484780.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 187257.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318173.9341 EKtot = 78280.1788 EPtot = -396454.1128 BOND = 1440.8671 ANGLE = 3796.1506 DIHED = 5380.0632 1-4 NB = 1761.6484 1-4 EEL = 24256.0328 VDWAALS = 53076.1301 EELEC = -486165.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 187258.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318172.5706 EKtot = 77878.8538 EPtot = -396051.4244 BOND = 1381.2175 ANGLE = 3744.5080 DIHED = 5367.6556 1-4 NB = 1800.8755 1-4 EEL = 24297.5745 VDWAALS = 52148.6021 EELEC = -484791.8578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 187259.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318173.7812 EKtot = 78451.4173 EPtot = -396625.1985 BOND = 1382.9121 ANGLE = 3734.0612 DIHED = 5394.1387 1-4 NB = 1794.6803 1-4 EEL = 24318.5281 VDWAALS = 52575.5042 EELEC = -485825.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 187260.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318173.0406 EKtot = 78063.5908 EPtot = -396236.6315 BOND = 1393.8821 ANGLE = 3721.8808 DIHED = 5375.4501 1-4 NB = 1809.4506 1-4 EEL = 24334.5408 VDWAALS = 52099.8871 EELEC = -484971.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 187261.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318173.2404 EKtot = 78126.0681 EPtot = -396299.3085 BOND = 1388.3649 ANGLE = 3739.4112 DIHED = 5394.4502 1-4 NB = 1783.7190 1-4 EEL = 24319.2382 VDWAALS = 52346.8436 EELEC = -485271.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 187262.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318172.8818 EKtot = 77896.1134 EPtot = -396068.9953 BOND = 1473.8439 ANGLE = 3723.9238 DIHED = 5399.6181 1-4 NB = 1786.0249 1-4 EEL = 24298.8618 VDWAALS = 52232.8571 EELEC = -484984.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 187263.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318174.0291 EKtot = 78253.5365 EPtot = -396427.5657 BOND = 1458.8502 ANGLE = 3734.7910 DIHED = 5390.7598 1-4 NB = 1777.3152 1-4 EEL = 24286.9218 VDWAALS = 52568.6584 EELEC = -485644.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 187264.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318174.4463 EKtot = 77982.9045 EPtot = -396157.3508 BOND = 1370.5708 ANGLE = 3799.6864 DIHED = 5357.4480 1-4 NB = 1809.1981 1-4 EEL = 24281.1138 VDWAALS = 52754.5271 EELEC = -485529.8949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 187265.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318172.7572 EKtot = 77805.4616 EPtot = -395978.2188 BOND = 1443.8858 ANGLE = 3756.6946 DIHED = 5364.8505 1-4 NB = 1804.1419 1-4 EEL = 24325.7964 VDWAALS = 52215.6447 EELEC = -484889.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 187266.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318172.7563 EKtot = 77866.0804 EPtot = -396038.8367 BOND = 1360.7155 ANGLE = 3695.9540 DIHED = 5374.9697 1-4 NB = 1807.3765 1-4 EEL = 24297.5962 VDWAALS = 52527.4032 EELEC = -485102.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 187267.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318173.7254 EKtot = 77940.7909 EPtot = -396114.5164 BOND = 1346.6306 ANGLE = 3690.3603 DIHED = 5392.0454 1-4 NB = 1767.8580 1-4 EEL = 24244.4531 VDWAALS = 52766.9045 EELEC = -485322.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 187268.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318173.3255 EKtot = 78196.2791 EPtot = -396369.6045 BOND = 1398.4415 ANGLE = 3647.5510 DIHED = 5380.5276 1-4 NB = 1794.4283 1-4 EEL = 24295.1338 VDWAALS = 52882.5145 EELEC = -485768.2012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 187269.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318173.4049 EKtot = 77838.2630 EPtot = -396011.6679 BOND = 1402.7543 ANGLE = 3648.8193 DIHED = 5372.8626 1-4 NB = 1804.0241 1-4 EEL = 24372.0488 VDWAALS = 52073.6667 EELEC = -484685.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 187270.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318173.2705 EKtot = 78352.4212 EPtot = -396525.6917 BOND = 1362.0280 ANGLE = 3723.0496 DIHED = 5386.9419 1-4 NB = 1770.9216 1-4 EEL = 24248.1888 VDWAALS = 53075.7357 EELEC = -486092.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 187271.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318172.7391 EKtot = 77801.6458 EPtot = -395974.3849 BOND = 1416.8539 ANGLE = 3596.5994 DIHED = 5370.3196 1-4 NB = 1790.5385 1-4 EEL = 24359.0019 VDWAALS = 52013.5731 EELEC = -484521.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 187272.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318173.1811 EKtot = 78216.4636 EPtot = -396389.6446 BOND = 1433.6596 ANGLE = 3656.6459 DIHED = 5316.4912 1-4 NB = 1781.1393 1-4 EEL = 24251.7084 VDWAALS = 52571.9959 EELEC = -485401.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 187273.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318172.3257 EKtot = 77931.1154 EPtot = -396103.4411 BOND = 1411.2743 ANGLE = 3665.8397 DIHED = 5391.0794 1-4 NB = 1788.0803 1-4 EEL = 24283.4919 VDWAALS = 52405.0246 EELEC = -485048.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 187274.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318172.8357 EKtot = 78035.8813 EPtot = -396208.7169 BOND = 1356.9755 ANGLE = 3666.3003 DIHED = 5362.0523 1-4 NB = 1789.7974 1-4 EEL = 24271.3569 VDWAALS = 52692.9942 EELEC = -485348.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 187275.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318172.3806 EKtot = 77888.8294 EPtot = -396061.2100 BOND = 1375.3440 ANGLE = 3672.6069 DIHED = 5369.5418 1-4 NB = 1786.0581 1-4 EEL = 24299.1264 VDWAALS = 52317.0367 EELEC = -484880.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 187276.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318172.3860 EKtot = 77869.8586 EPtot = -396042.2446 BOND = 1377.1697 ANGLE = 3697.5463 DIHED = 5435.4469 1-4 NB = 1799.4728 1-4 EEL = 24351.1682 VDWAALS = 52025.2591 EELEC = -484728.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 187277.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318172.8302 EKtot = 78128.5773 EPtot = -396301.4074 BOND = 1336.6047 ANGLE = 3646.1179 DIHED = 5362.7748 1-4 NB = 1826.2874 1-4 EEL = 24359.2914 VDWAALS = 52394.0463 EELEC = -485226.5300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 187278.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318174.1925 EKtot = 78112.1655 EPtot = -396286.3580 BOND = 1383.2862 ANGLE = 3656.7572 DIHED = 5412.6350 1-4 NB = 1771.2236 1-4 EEL = 24293.1890 VDWAALS = 52892.4584 EELEC = -485695.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 187279.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318174.0106 EKtot = 78084.4134 EPtot = -396258.4241 BOND = 1391.1335 ANGLE = 3620.5840 DIHED = 5386.6824 1-4 NB = 1802.7708 1-4 EEL = 24368.6704 VDWAALS = 52641.7196 EELEC = -485469.9848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 187280.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318172.4939 EKtot = 77844.5142 EPtot = -396017.0081 BOND = 1374.2766 ANGLE = 3716.8068 DIHED = 5437.1206 1-4 NB = 1802.9062 1-4 EEL = 24337.9708 VDWAALS = 52655.3974 EELEC = -485341.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 187281.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318173.5072 EKtot = 78073.1584 EPtot = -396246.6655 BOND = 1396.1516 ANGLE = 3706.5294 DIHED = 5384.1631 1-4 NB = 1820.0401 1-4 EEL = 24405.8046 VDWAALS = 52249.1455 EELEC = -485208.4999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 187282.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318174.0050 EKtot = 78338.9551 EPtot = -396512.9602 BOND = 1411.4670 ANGLE = 3739.0152 DIHED = 5412.4954 1-4 NB = 1808.9591 1-4 EEL = 24314.0640 VDWAALS = 52195.1605 EELEC = -485394.1214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 187283.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318173.7805 EKtot = 77914.1116 EPtot = -396087.8921 BOND = 1384.3053 ANGLE = 3741.8645 DIHED = 5385.2089 1-4 NB = 1807.8546 1-4 EEL = 24391.6418 VDWAALS = 52314.0509 EELEC = -485112.8181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 187284.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318173.4567 EKtot = 78011.3230 EPtot = -396184.7796 BOND = 1424.4395 ANGLE = 3631.9791 DIHED = 5354.8449 1-4 NB = 1788.6577 1-4 EEL = 24339.2550 VDWAALS = 51975.0823 EELEC = -484699.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 187285.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318173.3860 EKtot = 78080.1798 EPtot = -396253.5657 BOND = 1376.9408 ANGLE = 3744.3194 DIHED = 5367.8915 1-4 NB = 1777.2165 1-4 EEL = 24308.7650 VDWAALS = 52294.3882 EELEC = -485123.0871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 187286.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318172.7377 EKtot = 77909.5693 EPtot = -396082.3071 BOND = 1429.8024 ANGLE = 3758.2240 DIHED = 5387.9804 1-4 NB = 1743.6581 1-4 EEL = 24301.2393 VDWAALS = 52173.9173 EELEC = -484877.1286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 187287.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318174.6967 EKtot = 78507.9959 EPtot = -396682.6926 BOND = 1330.9139 ANGLE = 3744.8520 DIHED = 5400.3778 1-4 NB = 1822.6756 1-4 EEL = 24332.1975 VDWAALS = 52355.0653 EELEC = -485668.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 187288.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318174.0923 EKtot = 78124.9715 EPtot = -396299.0637 BOND = 1343.1957 ANGLE = 3677.7050 DIHED = 5424.9901 1-4 NB = 1787.3362 1-4 EEL = 24343.2020 VDWAALS = 53012.4116 EELEC = -485887.9044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 187289.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318173.1871 EKtot = 78148.5717 EPtot = -396321.7589 BOND = 1388.2635 ANGLE = 3766.7359 DIHED = 5420.7549 1-4 NB = 1764.2232 1-4 EEL = 24308.1420 VDWAALS = 52304.6839 EELEC = -485274.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 187290.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318173.5586 EKtot = 78008.2373 EPtot = -396181.7959 BOND = 1413.0211 ANGLE = 3662.9288 DIHED = 5391.0237 1-4 NB = 1796.7058 1-4 EEL = 24334.0138 VDWAALS = 52148.8385 EELEC = -484928.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 187291.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318173.8174 EKtot = 78300.3464 EPtot = -396474.1637 BOND = 1364.4696 ANGLE = 3696.7555 DIHED = 5428.5314 1-4 NB = 1812.8703 1-4 EEL = 24293.2175 VDWAALS = 52344.5305 EELEC = -485414.5386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 187292.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318174.7455 EKtot = 78024.1288 EPtot = -396198.8743 BOND = 1363.5443 ANGLE = 3683.3480 DIHED = 5413.4213 1-4 NB = 1797.8876 1-4 EEL = 24279.3396 VDWAALS = 52727.3052 EELEC = -485463.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 187293.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318173.0065 EKtot = 77959.1409 EPtot = -396132.1474 BOND = 1386.2929 ANGLE = 3689.9475 DIHED = 5390.1042 1-4 NB = 1766.2172 1-4 EEL = 24281.1263 VDWAALS = 52301.2120 EELEC = -484947.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 187294.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318172.4232 EKtot = 77799.1891 EPtot = -395971.6123 BOND = 1412.7635 ANGLE = 3657.5607 DIHED = 5378.9692 1-4 NB = 1797.8149 1-4 EEL = 24266.2398 VDWAALS = 52277.6392 EELEC = -484762.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 187295.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318173.5371 EKtot = 78085.7499 EPtot = -396259.2870 BOND = 1394.1935 ANGLE = 3603.8206 DIHED = 5374.5188 1-4 NB = 1817.8871 1-4 EEL = 24329.4362 VDWAALS = 52803.0060 EELEC = -485582.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 187296.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318171.4895 EKtot = 78037.1995 EPtot = -396208.6891 BOND = 1407.4239 ANGLE = 3671.2546 DIHED = 5409.6724 1-4 NB = 1808.6402 1-4 EEL = 24249.0641 VDWAALS = 52785.5123 EELEC = -485540.2567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 187297.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318171.9219 EKtot = 77935.2664 EPtot = -396107.1882 BOND = 1438.0236 ANGLE = 3669.1645 DIHED = 5408.0340 1-4 NB = 1771.4759 1-4 EEL = 24304.0920 VDWAALS = 52663.6568 EELEC = -485361.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 187298.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318172.8214 EKtot = 78166.7603 EPtot = -396339.5817 BOND = 1359.7322 ANGLE = 3727.9633 DIHED = 5401.5760 1-4 NB = 1790.3462 1-4 EEL = 24311.0472 VDWAALS = 52483.1715 EELEC = -485413.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 187299.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318172.0719 EKtot = 77683.7091 EPtot = -395855.7810 BOND = 1325.7254 ANGLE = 3724.1768 DIHED = 5355.3731 1-4 NB = 1799.2005 1-4 EEL = 24372.8974 VDWAALS = 52340.7489 EELEC = -484773.9030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 187300.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318175.1355 EKtot = 77996.0677 EPtot = -396171.2032 BOND = 1347.2082 ANGLE = 3618.1779 DIHED = 5424.0074 1-4 NB = 1789.7498 1-4 EEL = 24343.6442 VDWAALS = 51935.5159 EELEC = -484629.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 187301.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318172.1235 EKtot = 78101.4298 EPtot = -396273.5533 BOND = 1386.8603 ANGLE = 3645.1637 DIHED = 5431.5572 1-4 NB = 1793.1907 1-4 EEL = 24282.1255 VDWAALS = 52510.5265 EELEC = -485322.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7337E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 187302.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.4465 EKtot = 78103.7324 EPtot = -396277.1790 BOND = 1426.6421 ANGLE = 3641.2886 DIHED = 5422.1740 1-4 NB = 1774.8782 1-4 EEL = 24302.8407 VDWAALS = 52801.8348 EELEC = -485646.8374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 187303.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318173.2153 EKtot = 77969.9632 EPtot = -396143.1785 BOND = 1392.0212 ANGLE = 3689.4773 DIHED = 5362.6675 1-4 NB = 1818.2832 1-4 EEL = 24379.9815 VDWAALS = 52800.7299 EELEC = -485586.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3306E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 187304.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318173.4338 EKtot = 78294.2774 EPtot = -396467.7113 BOND = 1446.3315 ANGLE = 3605.7670 DIHED = 5372.8574 1-4 NB = 1795.3874 1-4 EEL = 24355.7898 VDWAALS = 52421.0875 EELEC = -485464.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 187305.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -318172.6798 EKtot = 77706.6928 EPtot = -395879.3726 BOND = 1411.2073 ANGLE = 3715.1588 DIHED = 5379.0833 1-4 NB = 1787.5970 1-4 EEL = 24253.3940 VDWAALS = 52290.5308 EELEC = -484716.3438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 187306.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318172.0348 EKtot = 78049.2455 EPtot = -396221.2803 BOND = 1437.7017 ANGLE = 3625.6247 DIHED = 5418.0527 1-4 NB = 1806.1686 1-4 EEL = 24280.4402 VDWAALS = 52556.0725 EELEC = -485345.3407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 187307.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318175.1808 EKtot = 78137.2724 EPtot = -396312.4532 BOND = 1393.3647 ANGLE = 3667.1109 DIHED = 5390.4383 1-4 NB = 1789.7927 1-4 EEL = 24313.4340 VDWAALS = 51455.1378 EELEC = -484321.7314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 187308.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318171.4582 EKtot = 78030.5671 EPtot = -396202.0253 BOND = 1422.8822 ANGLE = 3678.4843 DIHED = 5408.9112 1-4 NB = 1804.9246 1-4 EEL = 24293.0720 VDWAALS = 52043.6943 EELEC = -484853.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 187309.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318174.0826 EKtot = 78330.9428 EPtot = -396505.0254 BOND = 1390.9870 ANGLE = 3749.8283 DIHED = 5371.0277 1-4 NB = 1763.4002 1-4 EEL = 24317.3680 VDWAALS = 52336.8670 EELEC = -485434.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 187310.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318174.1604 EKtot = 78190.0891 EPtot = -396364.2495 BOND = 1391.0646 ANGLE = 3660.6143 DIHED = 5400.5196 1-4 NB = 1802.4907 1-4 EEL = 24294.4645 VDWAALS = 52009.8761 EELEC = -484923.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 187311.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318174.0996 EKtot = 78147.9949 EPtot = -396322.0945 BOND = 1377.6014 ANGLE = 3637.5224 DIHED = 5388.7982 1-4 NB = 1769.0685 1-4 EEL = 24298.5178 VDWAALS = 52071.1445 EELEC = -484864.7473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 187312.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318173.3448 EKtot = 77859.8373 EPtot = -396033.1821 BOND = 1402.0373 ANGLE = 3718.5399 DIHED = 5384.8248 1-4 NB = 1810.6329 1-4 EEL = 24355.9842 VDWAALS = 52089.3535 EELEC = -484794.5545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 187313.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318173.5321 EKtot = 77975.6876 EPtot = -396149.2197 BOND = 1392.2128 ANGLE = 3655.9473 DIHED = 5395.8720 1-4 NB = 1805.8872 1-4 EEL = 24290.3854 VDWAALS = 51754.6267 EELEC = -484444.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 187314.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318172.3255 EKtot = 77980.7668 EPtot = -396153.0924 BOND = 1370.7236 ANGLE = 3739.0947 DIHED = 5425.7365 1-4 NB = 1811.8039 1-4 EEL = 24399.9125 VDWAALS = 53077.0456 EELEC = -485977.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 187315.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318170.1593 EKtot = 77900.3911 EPtot = -396070.5505 BOND = 1411.4600 ANGLE = 3729.3222 DIHED = 5358.8143 1-4 NB = 1780.1637 1-4 EEL = 24264.0323 VDWAALS = 52516.7041 EELEC = -485131.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 187316.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318173.9680 EKtot = 78229.2213 EPtot = -396403.1893 BOND = 1392.0969 ANGLE = 3668.1406 DIHED = 5387.5792 1-4 NB = 1791.4985 1-4 EEL = 24337.4693 VDWAALS = 52554.8634 EELEC = -485534.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 187317.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.9695 EKtot = 78120.2124 EPtot = -396294.1819 BOND = 1350.7810 ANGLE = 3733.6842 DIHED = 5394.1458 1-4 NB = 1826.2523 1-4 EEL = 24366.6924 VDWAALS = 52249.3527 EELEC = -485215.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 187318.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318174.4942 EKtot = 78369.4622 EPtot = -396543.9564 BOND = 1381.1161 ANGLE = 3658.8009 DIHED = 5415.6505 1-4 NB = 1804.1257 1-4 EEL = 24381.2647 VDWAALS = 52303.1878 EELEC = -485488.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 187319.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318173.2729 EKtot = 77800.2158 EPtot = -395973.4887 BOND = 1412.6290 ANGLE = 3731.9476 DIHED = 5395.8412 1-4 NB = 1793.1274 1-4 EEL = 24317.5160 VDWAALS = 52148.6236 EELEC = -484773.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6358E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 187320.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318173.2824 EKtot = 77992.7656 EPtot = -396166.0480 BOND = 1385.6039 ANGLE = 3737.6585 DIHED = 5415.5049 1-4 NB = 1762.6813 1-4 EEL = 24267.0748 VDWAALS = 52610.6169 EELEC = -485345.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 187321.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318172.1263 EKtot = 77957.9413 EPtot = -396130.0676 BOND = 1410.3890 ANGLE = 3721.3106 DIHED = 5415.2846 1-4 NB = 1763.9289 1-4 EEL = 24281.6333 VDWAALS = 52227.1615 EELEC = -484949.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 187322.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318172.5046 EKtot = 78119.4157 EPtot = -396291.9203 BOND = 1383.4861 ANGLE = 3697.7775 DIHED = 5431.4556 1-4 NB = 1816.2402 1-4 EEL = 24358.3981 VDWAALS = 51933.1426 EELEC = -484912.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 187323.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318172.8627 EKtot = 78071.6584 EPtot = -396244.5211 BOND = 1407.3355 ANGLE = 3618.3518 DIHED = 5418.0652 1-4 NB = 1792.0758 1-4 EEL = 24405.0473 VDWAALS = 52436.2439 EELEC = -485321.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 187324.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318173.5785 EKtot = 77888.2278 EPtot = -396061.8063 BOND = 1411.6147 ANGLE = 3725.5163 DIHED = 5368.9810 1-4 NB = 1756.9669 1-4 EEL = 24288.2337 VDWAALS = 52440.4905 EELEC = -485053.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 187325.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318172.0253 EKtot = 78066.7102 EPtot = -396238.7355 BOND = 1367.9571 ANGLE = 3710.0125 DIHED = 5346.2032 1-4 NB = 1817.4396 1-4 EEL = 24334.0932 VDWAALS = 52070.8814 EELEC = -484885.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 187326.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318172.9094 EKtot = 78103.3835 EPtot = -396276.2929 BOND = 1373.5836 ANGLE = 3735.0767 DIHED = 5425.5108 1-4 NB = 1789.1618 1-4 EEL = 24303.9795 VDWAALS = 51983.3342 EELEC = -484886.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 187327.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318172.3767 EKtot = 78220.1260 EPtot = -396392.5028 BOND = 1332.0481 ANGLE = 3721.3697 DIHED = 5403.0429 1-4 NB = 1800.7965 1-4 EEL = 24316.8434 VDWAALS = 52617.7161 EELEC = -485584.3194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 187328.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318172.1992 EKtot = 78073.5209 EPtot = -396245.7201 BOND = 1357.6080 ANGLE = 3834.4525 DIHED = 5399.5579 1-4 NB = 1807.3871 1-4 EEL = 24214.5890 VDWAALS = 52717.3958 EELEC = -485576.7105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 187329.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318173.3027 EKtot = 78067.0553 EPtot = -396240.3579 BOND = 1388.7498 ANGLE = 3667.5967 DIHED = 5380.4207 1-4 NB = 1780.0799 1-4 EEL = 24323.4331 VDWAALS = 52520.3945 EELEC = -485301.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 187330.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.7539 EKtot = 78088.8537 EPtot = -396262.6076 BOND = 1395.4928 ANGLE = 3657.9363 DIHED = 5393.0232 1-4 NB = 1818.1135 1-4 EEL = 24409.6892 VDWAALS = 52645.2602 EELEC = -485582.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 187331.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318171.5358 EKtot = 78012.5475 EPtot = -396184.0832 BOND = 1394.6092 ANGLE = 3711.3263 DIHED = 5360.3429 1-4 NB = 1791.0720 1-4 EEL = 24303.2170 VDWAALS = 51954.1307 EELEC = -484698.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 187332.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318173.0124 EKtot = 78303.7851 EPtot = -396476.7975 BOND = 1386.5038 ANGLE = 3673.1241 DIHED = 5465.6210 1-4 NB = 1800.1561 1-4 EEL = 24423.3237 VDWAALS = 52612.5823 EELEC = -485838.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 187333.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318171.3464 EKtot = 78038.5212 EPtot = -396209.8675 BOND = 1402.6304 ANGLE = 3774.1889 DIHED = 5370.0506 1-4 NB = 1772.8615 1-4 EEL = 24278.1321 VDWAALS = 52445.0782 EELEC = -485252.8092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 187334.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318171.2527 EKtot = 78050.2864 EPtot = -396221.5391 BOND = 1411.2447 ANGLE = 3765.7334 DIHED = 5370.3560 1-4 NB = 1783.1295 1-4 EEL = 24404.4548 VDWAALS = 52730.5345 EELEC = -485686.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 187335.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318173.2969 EKtot = 78181.0131 EPtot = -396354.3100 BOND = 1332.9426 ANGLE = 3632.5320 DIHED = 5372.9942 1-4 NB = 1812.9039 1-4 EEL = 24425.6261 VDWAALS = 52338.8453 EELEC = -485270.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 187336.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318172.7833 EKtot = 78286.4752 EPtot = -396459.2585 BOND = 1449.3484 ANGLE = 3649.2510 DIHED = 5402.0988 1-4 NB = 1785.1211 1-4 EEL = 24351.4585 VDWAALS = 52829.7214 EELEC = -485926.2577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 187337.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318173.4128 EKtot = 78145.1670 EPtot = -396318.5798 BOND = 1369.6235 ANGLE = 3743.5460 DIHED = 5408.1061 1-4 NB = 1804.1822 1-4 EEL = 24318.6615 VDWAALS = 52625.7742 EELEC = -485588.4733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 187338.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318172.9178 EKtot = 78213.7992 EPtot = -396386.7170 BOND = 1401.2249 ANGLE = 3717.6904 DIHED = 5423.0581 1-4 NB = 1822.1009 1-4 EEL = 24348.0169 VDWAALS = 52206.3555 EELEC = -485305.1638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 187339.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318172.3961 EKtot = 78011.6552 EPtot = -396184.0513 BOND = 1422.5170 ANGLE = 3719.5946 DIHED = 5378.1655 1-4 NB = 1796.7870 1-4 EEL = 24390.2316 VDWAALS = 52240.5983 EELEC = -485131.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 187340.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318173.4933 EKtot = 78236.8898 EPtot = -396410.3832 BOND = 1365.3043 ANGLE = 3663.2825 DIHED = 5406.6388 1-4 NB = 1804.1846 1-4 EEL = 24350.3555 VDWAALS = 52335.3894 EELEC = -485335.5383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 187341.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318171.6340 EKtot = 78111.9506 EPtot = -396283.5846 BOND = 1395.4199 ANGLE = 3765.6254 DIHED = 5427.7295 1-4 NB = 1794.4182 1-4 EEL = 24378.9738 VDWAALS = 52224.7426 EELEC = -485270.4941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 187342.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318173.3703 EKtot = 77804.4405 EPtot = -395977.8108 BOND = 1333.3581 ANGLE = 3726.7328 DIHED = 5385.9695 1-4 NB = 1797.2887 1-4 EEL = 24315.9214 VDWAALS = 51707.4093 EELEC = -484244.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 187343.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318173.3740 EKtot = 77781.8976 EPtot = -395955.2717 BOND = 1329.4250 ANGLE = 3773.8538 DIHED = 5338.3485 1-4 NB = 1818.0645 1-4 EEL = 24359.7412 VDWAALS = 52235.0198 EELEC = -484809.7245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 187344.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318174.8718 EKtot = 78419.4851 EPtot = -396594.3569 BOND = 1380.7487 ANGLE = 3617.0989 DIHED = 5387.7408 1-4 NB = 1787.8456 1-4 EEL = 24393.8780 VDWAALS = 52532.4451 EELEC = -485694.1140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 187345.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318174.4433 EKtot = 78051.3111 EPtot = -396225.7544 BOND = 1381.8951 ANGLE = 3674.9815 DIHED = 5379.0811 1-4 NB = 1831.3470 1-4 EEL = 24406.8837 VDWAALS = 52135.3183 EELEC = -485035.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 187346.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318172.3172 EKtot = 78274.3946 EPtot = -396446.7118 BOND = 1339.4710 ANGLE = 3645.6181 DIHED = 5389.1479 1-4 NB = 1803.3255 1-4 EEL = 24406.0060 VDWAALS = 52695.4679 EELEC = -485725.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 187347.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318174.2509 EKtot = 78110.8188 EPtot = -396285.0697 BOND = 1381.3887 ANGLE = 3611.4798 DIHED = 5418.9521 1-4 NB = 1815.3472 1-4 EEL = 24391.7275 VDWAALS = 52206.6072 EELEC = -485110.5722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 187348.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318172.9006 EKtot = 78268.5628 EPtot = -396441.4633 BOND = 1382.9211 ANGLE = 3720.9575 DIHED = 5374.3583 1-4 NB = 1802.6873 1-4 EEL = 24370.6171 VDWAALS = 52499.4609 EELEC = -485592.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 187349.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318173.2116 EKtot = 78006.9549 EPtot = -396180.1665 BOND = 1405.9878 ANGLE = 3659.6579 DIHED = 5392.7965 1-4 NB = 1798.4540 1-4 EEL = 24336.7827 VDWAALS = 52331.8151 EELEC = -485105.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9935E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 187350.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318174.1562 EKtot = 78187.7492 EPtot = -396361.9055 BOND = 1373.7408 ANGLE = 3748.5152 DIHED = 5386.7333 1-4 NB = 1763.3053 1-4 EEL = 24289.8915 VDWAALS = 51854.8612 EELEC = -484778.9528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 187351.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318173.9448 EKtot = 78054.6780 EPtot = -396228.6229 BOND = 1373.4956 ANGLE = 3693.0072 DIHED = 5362.2132 1-4 NB = 1760.3811 1-4 EEL = 24315.9444 VDWAALS = 52171.0957 EELEC = -484904.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 187352.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318172.8212 EKtot = 78041.9650 EPtot = -396214.7862 BOND = 1397.6536 ANGLE = 3761.3823 DIHED = 5433.3652 1-4 NB = 1765.4251 1-4 EEL = 24301.6118 VDWAALS = 52347.5833 EELEC = -485221.8076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 187353.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318173.7450 EKtot = 78201.5512 EPtot = -396375.2962 BOND = 1385.3699 ANGLE = 3704.3174 DIHED = 5354.0358 1-4 NB = 1752.5321 1-4 EEL = 24270.4366 VDWAALS = 52372.4397 EELEC = -485214.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 187354.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318174.1602 EKtot = 78342.0457 EPtot = -396516.2059 BOND = 1419.6150 ANGLE = 3734.6716 DIHED = 5364.3278 1-4 NB = 1746.8540 1-4 EEL = 24330.8655 VDWAALS = 52390.1875 EELEC = -485502.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 187355.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318173.8393 EKtot = 78201.1548 EPtot = -396374.9941 BOND = 1347.3333 ANGLE = 3747.0765 DIHED = 5418.2209 1-4 NB = 1782.2953 1-4 EEL = 24344.8166 VDWAALS = 52591.3542 EELEC = -485606.0911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 187356.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318172.6962 EKtot = 77778.4586 EPtot = -395951.1547 BOND = 1438.5404 ANGLE = 3683.2808 DIHED = 5376.9230 1-4 NB = 1807.4687 1-4 EEL = 24334.8844 VDWAALS = 52444.2136 EELEC = -485036.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 187357.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318172.2814 EKtot = 77914.1842 EPtot = -396086.4656 BOND = 1481.1848 ANGLE = 3695.3763 DIHED = 5357.1506 1-4 NB = 1792.1070 1-4 EEL = 24322.3949 VDWAALS = 52597.4886 EELEC = -485332.1679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 187358.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318173.3797 EKtot = 78087.7930 EPtot = -396261.1727 BOND = 1361.6238 ANGLE = 3707.9144 DIHED = 5381.3855 1-4 NB = 1795.5060 1-4 EEL = 24296.8927 VDWAALS = 52598.3867 EELEC = -485402.8819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 187359.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318173.8388 EKtot = 78181.6031 EPtot = -396355.4420 BOND = 1407.2316 ANGLE = 3629.9844 DIHED = 5349.7143 1-4 NB = 1782.4898 1-4 EEL = 24419.1426 VDWAALS = 52479.4148 EELEC = -485423.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 187360.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318174.5640 EKtot = 78077.9617 EPtot = -396252.5257 BOND = 1365.7247 ANGLE = 3660.9276 DIHED = 5363.4198 1-4 NB = 1784.8938 1-4 EEL = 24377.5525 VDWAALS = 51999.7474 EELEC = -484804.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 187361.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318171.0993 EKtot = 77911.2124 EPtot = -396082.3117 BOND = 1398.8350 ANGLE = 3674.7850 DIHED = 5386.2586 1-4 NB = 1792.4304 1-4 EEL = 24316.0281 VDWAALS = 52460.8239 EELEC = -485111.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 187362.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318174.5497 EKtot = 78264.9293 EPtot = -396439.4790 BOND = 1334.1805 ANGLE = 3662.7215 DIHED = 5359.3449 1-4 NB = 1797.1619 1-4 EEL = 24396.4310 VDWAALS = 52596.4373 EELEC = -485585.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 187363.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318171.3549 EKtot = 77765.6686 EPtot = -395937.0235 BOND = 1367.7425 ANGLE = 3719.1828 DIHED = 5339.9584 1-4 NB = 1796.7335 1-4 EEL = 24340.9503 VDWAALS = 52161.9261 EELEC = -484663.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 187364.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318172.9061 EKtot = 78212.0738 EPtot = -396384.9799 BOND = 1394.5139 ANGLE = 3703.0409 DIHED = 5374.4636 1-4 NB = 1785.3389 1-4 EEL = 24271.7108 VDWAALS = 52652.9083 EELEC = -485566.9563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 187365.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318173.0031 EKtot = 78058.6818 EPtot = -396231.6849 BOND = 1410.3641 ANGLE = 3696.7871 DIHED = 5393.3913 1-4 NB = 1767.4684 1-4 EEL = 24364.3895 VDWAALS = 52012.2171 EELEC = -484876.3024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 187366.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318173.7884 EKtot = 78370.0148 EPtot = -396543.8032 BOND = 1361.8283 ANGLE = 3750.0435 DIHED = 5383.6267 1-4 NB = 1774.2702 1-4 EEL = 24310.8181 VDWAALS = 52809.8573 EELEC = -485934.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 187367.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318170.6929 EKtot = 77983.8970 EPtot = -396154.5899 BOND = 1442.0849 ANGLE = 3680.5215 DIHED = 5373.7944 1-4 NB = 1785.9886 1-4 EEL = 24403.8790 VDWAALS = 52750.7468 EELEC = -485591.6050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 187368.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318171.1298 EKtot = 77973.6881 EPtot = -396144.8179 BOND = 1418.5623 ANGLE = 3798.4633 DIHED = 5399.7273 1-4 NB = 1774.7337 1-4 EEL = 24383.2859 VDWAALS = 52393.3479 EELEC = -485312.9383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 187369.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318173.4605 EKtot = 78145.2642 EPtot = -396318.7247 BOND = 1407.2106 ANGLE = 3709.0226 DIHED = 5343.5969 1-4 NB = 1769.4279 1-4 EEL = 24324.3473 VDWAALS = 52668.0717 EELEC = -485540.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 187370.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318173.4517 EKtot = 78133.9575 EPtot = -396307.4092 BOND = 1342.7765 ANGLE = 3705.6886 DIHED = 5397.6987 1-4 NB = 1804.6302 1-4 EEL = 24472.8453 VDWAALS = 52243.7737 EELEC = -485274.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 187371.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318172.7776 EKtot = 78025.6975 EPtot = -396198.4751 BOND = 1427.0970 ANGLE = 3712.9483 DIHED = 5422.6283 1-4 NB = 1801.6768 1-4 EEL = 24329.0412 VDWAALS = 52661.4824 EELEC = -485553.3490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 187372.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318172.9983 EKtot = 77899.0324 EPtot = -396072.0307 BOND = 1410.5395 ANGLE = 3666.4921 DIHED = 5391.7391 1-4 NB = 1795.8682 1-4 EEL = 24339.1053 VDWAALS = 52050.7477 EELEC = -484726.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 187373.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318174.0221 EKtot = 78395.4180 EPtot = -396569.4401 BOND = 1462.0989 ANGLE = 3653.9124 DIHED = 5415.1918 1-4 NB = 1787.6571 1-4 EEL = 24289.3362 VDWAALS = 52418.6855 EELEC = -485596.3219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 187374.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318172.1478 EKtot = 77951.5567 EPtot = -396123.7045 BOND = 1378.8287 ANGLE = 3706.8862 DIHED = 5396.6217 1-4 NB = 1788.7890 1-4 EEL = 24320.3263 VDWAALS = 52667.4017 EELEC = -485382.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 187375.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318172.6362 EKtot = 78083.7440 EPtot = -396256.3801 BOND = 1397.4104 ANGLE = 3756.1191 DIHED = 5397.7792 1-4 NB = 1741.1917 1-4 EEL = 24324.5676 VDWAALS = 52488.1279 EELEC = -485361.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 187376.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318174.0958 EKtot = 77856.5790 EPtot = -396030.6748 BOND = 1393.2150 ANGLE = 3682.3964 DIHED = 5332.1913 1-4 NB = 1772.6028 1-4 EEL = 24354.6163 VDWAALS = 52848.0361 EELEC = -485413.7326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 187377.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318174.4130 EKtot = 78082.3004 EPtot = -396256.7134 BOND = 1382.3736 ANGLE = 3674.5805 DIHED = 5379.8335 1-4 NB = 1780.0788 1-4 EEL = 24340.7715 VDWAALS = 52073.2086 EELEC = -484887.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 187378.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318173.4437 EKtot = 78401.6217 EPtot = -396575.0654 BOND = 1380.4647 ANGLE = 3734.0347 DIHED = 5404.5693 1-4 NB = 1812.6605 1-4 EEL = 24333.8232 VDWAALS = 52618.5131 EELEC = -485859.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 187379.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318173.6515 EKtot = 77950.9407 EPtot = -396124.5922 BOND = 1374.2326 ANGLE = 3697.1954 DIHED = 5412.5953 1-4 NB = 1812.5633 1-4 EEL = 24391.3052 VDWAALS = 52052.9981 EELEC = -484865.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 187380.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318173.1452 EKtot = 78063.3550 EPtot = -396236.5002 BOND = 1367.5806 ANGLE = 3670.1616 DIHED = 5393.9964 1-4 NB = 1809.1215 1-4 EEL = 24368.1546 VDWAALS = 52824.9656 EELEC = -485670.4806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 187381.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -318173.8096 EKtot = 77684.6533 EPtot = -395858.4628 BOND = 1342.3184 ANGLE = 3598.5334 DIHED = 5394.4124 1-4 NB = 1794.4177 1-4 EEL = 24318.1066 VDWAALS = 52891.9692 EELEC = -485198.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 187382.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318173.8021 EKtot = 78281.4586 EPtot = -396455.2606 BOND = 1393.8924 ANGLE = 3689.1713 DIHED = 5380.4451 1-4 NB = 1802.7456 1-4 EEL = 24329.2412 VDWAALS = 52193.1940 EELEC = -485243.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 187383.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318172.9785 EKtot = 78021.5796 EPtot = -396194.5581 BOND = 1370.8505 ANGLE = 3669.7408 DIHED = 5403.9959 1-4 NB = 1774.1985 1-4 EEL = 24355.8764 VDWAALS = 52683.8258 EELEC = -485453.0460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 187384.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318173.2659 EKtot = 78290.8755 EPtot = -396464.1414 BOND = 1377.5552 ANGLE = 3733.6168 DIHED = 5435.3631 1-4 NB = 1742.1959 1-4 EEL = 24297.5490 VDWAALS = 52839.7694 EELEC = -485890.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 187385.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318172.5399 EKtot = 77818.2181 EPtot = -395990.7580 BOND = 1434.6051 ANGLE = 3743.9101 DIHED = 5374.2694 1-4 NB = 1768.8647 1-4 EEL = 24279.1577 VDWAALS = 52578.4204 EELEC = -485169.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 187386.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318173.2097 EKtot = 77866.6865 EPtot = -396039.8962 BOND = 1409.3566 ANGLE = 3671.1145 DIHED = 5404.7673 1-4 NB = 1786.2573 1-4 EEL = 24294.7520 VDWAALS = 51590.2560 EELEC = -484196.3999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 187387.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.2969 EKtot = 78120.6703 EPtot = -396293.9672 BOND = 1400.2064 ANGLE = 3599.9935 DIHED = 5364.0012 1-4 NB = 1793.7872 1-4 EEL = 24358.9669 VDWAALS = 51885.4722 EELEC = -484696.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 187388.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318174.2569 EKtot = 78078.0973 EPtot = -396252.3543 BOND = 1380.1428 ANGLE = 3706.6364 DIHED = 5374.0739 1-4 NB = 1796.6280 1-4 EEL = 24377.5459 VDWAALS = 52131.0361 EELEC = -485018.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 187389.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318172.8539 EKtot = 77879.6970 EPtot = -396052.5509 BOND = 1372.6388 ANGLE = 3779.5387 DIHED = 5362.3509 1-4 NB = 1815.4873 1-4 EEL = 24432.0582 VDWAALS = 52473.6716 EELEC = -485288.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 187390.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318172.8400 EKtot = 77819.8288 EPtot = -395992.6688 BOND = 1397.9956 ANGLE = 3693.0876 DIHED = 5423.7825 1-4 NB = 1779.4618 1-4 EEL = 24354.8918 VDWAALS = 52380.5013 EELEC = -485022.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 187391.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318173.3993 EKtot = 77927.6381 EPtot = -396101.0374 BOND = 1419.3935 ANGLE = 3800.3168 DIHED = 5358.3708 1-4 NB = 1786.1031 1-4 EEL = 24345.2858 VDWAALS = 52401.9932 EELEC = -485212.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 187392.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318173.4934 EKtot = 78008.3145 EPtot = -396181.8078 BOND = 1333.6795 ANGLE = 3790.7482 DIHED = 5380.8415 1-4 NB = 1766.4999 1-4 EEL = 24364.0752 VDWAALS = 52446.0911 EELEC = -485263.7431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 187393.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318175.5083 EKtot = 78274.5274 EPtot = -396450.0357 BOND = 1401.9432 ANGLE = 3634.5453 DIHED = 5396.9878 1-4 NB = 1782.6729 1-4 EEL = 24299.3633 VDWAALS = 51905.6358 EELEC = -484871.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 187394.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318174.4174 EKtot = 78183.8919 EPtot = -396358.3093 BOND = 1388.5045 ANGLE = 3686.5541 DIHED = 5415.1459 1-4 NB = 1766.8623 1-4 EEL = 24326.6690 VDWAALS = 52579.8748 EELEC = -485521.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 187395.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318175.2019 EKtot = 78447.9763 EPtot = -396623.1782 BOND = 1401.1887 ANGLE = 3648.7251 DIHED = 5386.8004 1-4 NB = 1795.3140 1-4 EEL = 24315.3088 VDWAALS = 52226.0958 EELEC = -485396.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 187396.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318171.9488 EKtot = 78273.3640 EPtot = -396445.3128 BOND = 1422.6837 ANGLE = 3675.4358 DIHED = 5424.0372 1-4 NB = 1799.5117 1-4 EEL = 24344.4072 VDWAALS = 52249.1419 EELEC = -485360.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 187397.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318174.1853 EKtot = 78079.9372 EPtot = -396254.1225 BOND = 1363.5034 ANGLE = 3698.2711 DIHED = 5346.7180 1-4 NB = 1764.2577 1-4 EEL = 24373.6267 VDWAALS = 52899.6086 EELEC = -485700.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 187398.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318174.1186 EKtot = 78128.1260 EPtot = -396302.2446 BOND = 1407.3469 ANGLE = 3681.9163 DIHED = 5394.8590 1-4 NB = 1781.0493 1-4 EEL = 24318.5938 VDWAALS = 52251.2720 EELEC = -485137.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 187399.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318173.3947 EKtot = 78219.9171 EPtot = -396393.3118 BOND = 1398.3378 ANGLE = 3727.4543 DIHED = 5395.7264 1-4 NB = 1803.6839 1-4 EEL = 24327.3209 VDWAALS = 51969.3567 EELEC = -485015.1919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 187400.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318172.1324 EKtot = 77834.4554 EPtot = -396006.5878 BOND = 1427.3901 ANGLE = 3718.5772 DIHED = 5370.5622 1-4 NB = 1763.5790 1-4 EEL = 24280.3916 VDWAALS = 52661.8378 EELEC = -485228.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 187401.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318172.5103 EKtot = 77842.8277 EPtot = -396015.3379 BOND = 1422.5162 ANGLE = 3701.4521 DIHED = 5352.9412 1-4 NB = 1800.5944 1-4 EEL = 24373.0471 VDWAALS = 52651.5603 EELEC = -485317.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 187402.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318172.8983 EKtot = 77901.7806 EPtot = -396074.6789 BOND = 1352.2194 ANGLE = 3703.6690 DIHED = 5373.4545 1-4 NB = 1798.8140 1-4 EEL = 24385.5446 VDWAALS = 52582.2319 EELEC = -485270.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 187403.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318172.4669 EKtot = 78023.3515 EPtot = -396195.8185 BOND = 1404.2038 ANGLE = 3671.7500 DIHED = 5409.7955 1-4 NB = 1773.9040 1-4 EEL = 24320.2796 VDWAALS = 52501.4678 EELEC = -485277.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 187404.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318174.9439 EKtot = 77978.0153 EPtot = -396152.9593 BOND = 1465.2783 ANGLE = 3643.1445 DIHED = 5391.4548 1-4 NB = 1796.1409 1-4 EEL = 24347.4913 VDWAALS = 52277.3816 EELEC = -485073.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 187405.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318173.0538 EKtot = 78217.1495 EPtot = -396390.2033 BOND = 1419.4421 ANGLE = 3695.1852 DIHED = 5395.8393 1-4 NB = 1753.5386 1-4 EEL = 24331.4111 VDWAALS = 52429.4251 EELEC = -485415.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 187406.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318173.4494 EKtot = 78073.0987 EPtot = -396246.5482 BOND = 1353.4759 ANGLE = 3711.4350 DIHED = 5424.7873 1-4 NB = 1792.2519 1-4 EEL = 24357.2028 VDWAALS = 52499.3758 EELEC = -485385.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 187407.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318174.0284 EKtot = 78030.6752 EPtot = -396204.7037 BOND = 1345.5242 ANGLE = 3660.1112 DIHED = 5357.6560 1-4 NB = 1806.3686 1-4 EEL = 24355.7067 VDWAALS = 52543.5848 EELEC = -485273.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 187408.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318172.7720 EKtot = 77911.4129 EPtot = -396084.1849 BOND = 1332.0113 ANGLE = 3768.0748 DIHED = 5397.8655 1-4 NB = 1777.3927 1-4 EEL = 24270.2184 VDWAALS = 52011.9100 EELEC = -484641.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 187409.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318172.6846 EKtot = 77926.2002 EPtot = -396098.8848 BOND = 1376.1898 ANGLE = 3682.5781 DIHED = 5354.9853 1-4 NB = 1772.7279 1-4 EEL = 24287.9175 VDWAALS = 52464.0718 EELEC = -485037.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 187410.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318172.2689 EKtot = 78064.8673 EPtot = -396237.1362 BOND = 1390.4613 ANGLE = 3692.3418 DIHED = 5418.1247 1-4 NB = 1803.2535 1-4 EEL = 24315.0648 VDWAALS = 52283.2373 EELEC = -485139.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 187411.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318174.7800 EKtot = 78374.5512 EPtot = -396549.3312 BOND = 1396.3721 ANGLE = 3683.7778 DIHED = 5373.9138 1-4 NB = 1791.7445 1-4 EEL = 24260.0967 VDWAALS = 52830.5434 EELEC = -485885.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7030E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 187412.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318172.5653 EKtot = 78080.3576 EPtot = -396252.9229 BOND = 1358.3385 ANGLE = 3755.4085 DIHED = 5363.4884 1-4 NB = 1768.9660 1-4 EEL = 24290.0843 VDWAALS = 52086.4835 EELEC = -484875.6922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 187413.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318174.3259 EKtot = 77867.7063 EPtot = -396042.0322 BOND = 1413.1424 ANGLE = 3690.3140 DIHED = 5384.8890 1-4 NB = 1749.4105 1-4 EEL = 24337.2254 VDWAALS = 52147.7805 EELEC = -484764.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 187414.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318172.1864 EKtot = 78180.6261 EPtot = -396352.8125 BOND = 1342.2113 ANGLE = 3722.2660 DIHED = 5368.0542 1-4 NB = 1776.0968 1-4 EEL = 24361.5441 VDWAALS = 52710.3183 EELEC = -485633.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 187415.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318172.0794 EKtot = 78275.3829 EPtot = -396447.4623 BOND = 1393.1228 ANGLE = 3752.5692 DIHED = 5361.3601 1-4 NB = 1787.9521 1-4 EEL = 24342.0804 VDWAALS = 53551.2056 EELEC = -486635.7525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 187416.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318173.7473 EKtot = 78137.8649 EPtot = -396311.6122 BOND = 1365.5205 ANGLE = 3697.0229 DIHED = 5372.0698 1-4 NB = 1803.1249 1-4 EEL = 24327.5690 VDWAALS = 52537.3211 EELEC = -485414.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 187417.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318172.2832 EKtot = 77893.3464 EPtot = -396065.6296 BOND = 1403.9726 ANGLE = 3708.1329 DIHED = 5376.5528 1-4 NB = 1801.1912 1-4 EEL = 24348.9505 VDWAALS = 52216.2925 EELEC = -484920.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 187418.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318172.6975 EKtot = 78044.7086 EPtot = -396217.4061 BOND = 1393.3101 ANGLE = 3669.9191 DIHED = 5376.5519 1-4 NB = 1794.5793 1-4 EEL = 24358.8243 VDWAALS = 51802.1427 EELEC = -484612.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3920E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 187419.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318172.5968 EKtot = 78006.9643 EPtot = -396179.5611 BOND = 1370.1909 ANGLE = 3711.5093 DIHED = 5390.8940 1-4 NB = 1769.6971 1-4 EEL = 24282.6001 VDWAALS = 52414.8737 EELEC = -485119.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 187420.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318173.0667 EKtot = 77812.1791 EPtot = -395985.2458 BOND = 1347.4949 ANGLE = 3723.4897 DIHED = 5404.9155 1-4 NB = 1795.5972 1-4 EEL = 24312.3582 VDWAALS = 52616.6821 EELEC = -485185.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 187421.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318173.2767 EKtot = 78281.6995 EPtot = -396454.9762 BOND = 1405.9340 ANGLE = 3692.4440 DIHED = 5365.7646 1-4 NB = 1797.7764 1-4 EEL = 24268.2268 VDWAALS = 52544.9956 EELEC = -485530.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 187422.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318172.6456 EKtot = 77838.7296 EPtot = -396011.3752 BOND = 1381.3100 ANGLE = 3731.1964 DIHED = 5400.4787 1-4 NB = 1759.0319 1-4 EEL = 24305.3661 VDWAALS = 52701.3120 EELEC = -485290.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 187423.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318172.3002 EKtot = 78227.2843 EPtot = -396399.5845 BOND = 1394.2666 ANGLE = 3676.0651 DIHED = 5406.5131 1-4 NB = 1787.2316 1-4 EEL = 24332.8576 VDWAALS = 52579.7626 EELEC = -485576.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 187424.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318173.0147 EKtot = 78167.0733 EPtot = -396340.0879 BOND = 1360.6967 ANGLE = 3694.2468 DIHED = 5398.9408 1-4 NB = 1754.3417 1-4 EEL = 24290.0530 VDWAALS = 52535.9969 EELEC = -485374.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 187425.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318173.0565 EKtot = 77941.6404 EPtot = -396114.6969 BOND = 1347.4132 ANGLE = 3699.8922 DIHED = 5398.7536 1-4 NB = 1776.7640 1-4 EEL = 24393.7878 VDWAALS = 52285.9613 EELEC = -485017.2690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 187426.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318172.7144 EKtot = 78040.4082 EPtot = -396213.1226 BOND = 1341.1826 ANGLE = 3783.4543 DIHED = 5423.6832 1-4 NB = 1807.7343 1-4 EEL = 24328.0797 VDWAALS = 52164.0970 EELEC = -485061.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3567E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 187427.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -318172.7779 EKtot = 78650.4740 EPtot = -396823.2519 BOND = 1349.7878 ANGLE = 3778.2143 DIHED = 5386.4807 1-4 NB = 1778.7002 1-4 EEL = 24297.2737 VDWAALS = 52888.3124 EELEC = -486302.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 187428.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318172.4065 EKtot = 78069.2520 EPtot = -396241.6585 BOND = 1383.5027 ANGLE = 3704.1470 DIHED = 5353.1257 1-4 NB = 1805.7300 1-4 EEL = 24277.1147 VDWAALS = 52379.3628 EELEC = -485144.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 187429.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318172.8535 EKtot = 78204.2789 EPtot = -396377.1324 BOND = 1377.6307 ANGLE = 3637.3323 DIHED = 5417.4652 1-4 NB = 1793.1031 1-4 EEL = 24318.2336 VDWAALS = 52350.5285 EELEC = -485271.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 187430.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318173.9309 EKtot = 78230.1556 EPtot = -396404.0866 BOND = 1358.6651 ANGLE = 3714.3575 DIHED = 5407.9823 1-4 NB = 1770.3201 1-4 EEL = 24230.8328 VDWAALS = 52350.5663 EELEC = -485236.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 187431.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318171.5848 EKtot = 78198.4439 EPtot = -396370.0287 BOND = 1366.1706 ANGLE = 3752.9165 DIHED = 5364.7163 1-4 NB = 1815.0010 1-4 EEL = 24343.1324 VDWAALS = 52064.0478 EELEC = -485076.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 187432.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318170.7891 EKtot = 78133.3367 EPtot = -396304.1258 BOND = 1404.2636 ANGLE = 3760.9135 DIHED = 5391.0033 1-4 NB = 1799.6608 1-4 EEL = 24323.7390 VDWAALS = 52385.8590 EELEC = -485369.5650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 187433.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318172.2583 EKtot = 78080.8959 EPtot = -396253.1542 BOND = 1399.6034 ANGLE = 3699.7512 DIHED = 5409.0454 1-4 NB = 1760.4409 1-4 EEL = 24325.7902 VDWAALS = 52948.6719 EELEC = -485796.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 187434.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318172.7564 EKtot = 78151.8254 EPtot = -396324.5818 BOND = 1379.9885 ANGLE = 3677.1000 DIHED = 5437.3645 1-4 NB = 1767.1716 1-4 EEL = 24329.7856 VDWAALS = 52156.5665 EELEC = -485072.5585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5212E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 187435.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318172.9208 EKtot = 78047.4965 EPtot = -396220.4173 BOND = 1402.2690 ANGLE = 3674.1887 DIHED = 5366.7758 1-4 NB = 1802.3335 1-4 EEL = 24332.5262 VDWAALS = 52135.8629 EELEC = -484934.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 187436.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318173.7799 EKtot = 78220.1786 EPtot = -396393.9585 BOND = 1389.4128 ANGLE = 3699.3694 DIHED = 5386.8290 1-4 NB = 1785.0725 1-4 EEL = 24312.4604 VDWAALS = 52473.4570 EELEC = -485440.5598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 187437.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318172.5516 EKtot = 77948.3238 EPtot = -396120.8754 BOND = 1405.0679 ANGLE = 3712.2044 DIHED = 5356.7241 1-4 NB = 1777.3365 1-4 EEL = 24319.8560 VDWAALS = 52098.3859 EELEC = -484790.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 187438.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318173.8265 EKtot = 78115.4152 EPtot = -396289.2417 BOND = 1358.9948 ANGLE = 3727.5289 DIHED = 5399.4819 1-4 NB = 1805.0782 1-4 EEL = 24369.3593 VDWAALS = 52167.6449 EELEC = -485117.3297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 187439.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318172.9177 EKtot = 78219.5657 EPtot = -396392.4834 BOND = 1386.3602 ANGLE = 3668.7343 DIHED = 5376.5930 1-4 NB = 1779.7490 1-4 EEL = 24344.6737 VDWAALS = 52545.7981 EELEC = -485494.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 187440.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318171.6601 EKtot = 78239.2461 EPtot = -396410.9062 BOND = 1385.5682 ANGLE = 3665.9715 DIHED = 5369.2074 1-4 NB = 1786.7424 1-4 EEL = 24308.7261 VDWAALS = 52380.3088 EELEC = -485307.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 187441.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318173.1117 EKtot = 78338.6858 EPtot = -396511.7975 BOND = 1384.3313 ANGLE = 3740.7567 DIHED = 5376.6048 1-4 NB = 1782.2218 1-4 EEL = 24398.4594 VDWAALS = 52380.6770 EELEC = -485574.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 187442.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318172.9492 EKtot = 78149.6791 EPtot = -396322.6282 BOND = 1452.0389 ANGLE = 3723.4608 DIHED = 5386.0584 1-4 NB = 1777.9307 1-4 EEL = 24252.2654 VDWAALS = 52386.1495 EELEC = -485300.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 187443.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.5671 EKtot = 78013.5862 EPtot = -396186.1533 BOND = 1370.0626 ANGLE = 3701.6492 DIHED = 5379.5115 1-4 NB = 1798.6960 1-4 EEL = 24314.9352 VDWAALS = 52879.5815 EELEC = -485630.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 187444.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318174.1789 EKtot = 78147.7376 EPtot = -396321.9164 BOND = 1398.8769 ANGLE = 3582.0084 DIHED = 5363.7129 1-4 NB = 1812.7000 1-4 EEL = 24366.6686 VDWAALS = 53057.8437 EELEC = -485903.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 187445.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.6016 EKtot = 77983.9817 EPtot = -396157.5833 BOND = 1398.6434 ANGLE = 3671.7858 DIHED = 5396.1156 1-4 NB = 1776.5747 1-4 EEL = 24277.3447 VDWAALS = 52376.9581 EELEC = -485055.0056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 187446.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318171.7308 EKtot = 77993.3131 EPtot = -396165.0439 BOND = 1353.8898 ANGLE = 3708.4743 DIHED = 5404.4008 1-4 NB = 1794.8619 1-4 EEL = 24343.5374 VDWAALS = 52355.6452 EELEC = -485125.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 187447.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318171.4734 EKtot = 77916.1729 EPtot = -396087.6462 BOND = 1399.1964 ANGLE = 3626.7124 DIHED = 5349.8509 1-4 NB = 1755.8774 1-4 EEL = 24352.4871 VDWAALS = 52387.5241 EELEC = -484959.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 187448.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318173.2718 EKtot = 78228.3218 EPtot = -396401.5937 BOND = 1352.0329 ANGLE = 3680.3613 DIHED = 5382.7755 1-4 NB = 1760.4891 1-4 EEL = 24280.8064 VDWAALS = 51838.2462 EELEC = -484696.3050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 187449.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318173.2504 EKtot = 78036.5212 EPtot = -396209.7716 BOND = 1354.1687 ANGLE = 3608.1384 DIHED = 5406.3183 1-4 NB = 1780.9444 1-4 EEL = 24379.3550 VDWAALS = 52514.2480 EELEC = -485252.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 187450.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318172.3586 EKtot = 78326.3118 EPtot = -396498.6705 BOND = 1396.5956 ANGLE = 3640.1380 DIHED = 5432.5056 1-4 NB = 1759.1989 1-4 EEL = 24304.5959 VDWAALS = 51908.4897 EELEC = -484940.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 187451.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318172.2907 EKtot = 77918.4551 EPtot = -396090.7458 BOND = 1371.9962 ANGLE = 3626.9878 DIHED = 5346.9834 1-4 NB = 1766.0222 1-4 EEL = 24363.3450 VDWAALS = 52234.3623 EELEC = -484800.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 187452.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318171.2997 EKtot = 77848.9741 EPtot = -396020.2738 BOND = 1369.0296 ANGLE = 3692.4339 DIHED = 5385.2570 1-4 NB = 1754.0675 1-4 EEL = 24209.5213 VDWAALS = 52139.8248 EELEC = -484570.4079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 187453.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318173.0474 EKtot = 78063.3034 EPtot = -396236.3508 BOND = 1387.7887 ANGLE = 3608.9466 DIHED = 5420.4404 1-4 NB = 1807.8468 1-4 EEL = 24284.8174 VDWAALS = 52406.7604 EELEC = -485152.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 187454.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318173.1497 EKtot = 77824.3712 EPtot = -395997.5209 BOND = 1343.3168 ANGLE = 3691.6423 DIHED = 5412.4511 1-4 NB = 1796.8426 1-4 EEL = 24352.1445 VDWAALS = 52597.6836 EELEC = -485191.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 187455.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318173.6087 EKtot = 78083.8473 EPtot = -396257.4560 BOND = 1332.7514 ANGLE = 3694.7559 DIHED = 5429.5990 1-4 NB = 1787.8325 1-4 EEL = 24308.2351 VDWAALS = 52411.1333 EELEC = -485221.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 187456.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318173.6353 EKtot = 78242.9907 EPtot = -396416.6260 BOND = 1342.7637 ANGLE = 3729.2023 DIHED = 5401.7783 1-4 NB = 1773.7260 1-4 EEL = 24313.2322 VDWAALS = 52035.7837 EELEC = -485013.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 187457.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318173.9024 EKtot = 78011.6140 EPtot = -396185.5164 BOND = 1407.4108 ANGLE = 3675.2884 DIHED = 5398.6180 1-4 NB = 1771.7733 1-4 EEL = 24286.0203 VDWAALS = 52522.6393 EELEC = -485247.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 187458.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318170.5077 EKtot = 78162.0059 EPtot = -396332.5136 BOND = 1466.2512 ANGLE = 3709.7866 DIHED = 5363.2711 1-4 NB = 1768.0158 1-4 EEL = 24337.0337 VDWAALS = 52152.7925 EELEC = -485129.6644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 187459.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318172.2620 EKtot = 78215.9855 EPtot = -396388.2474 BOND = 1364.0940 ANGLE = 3693.7871 DIHED = 5401.4991 1-4 NB = 1773.9195 1-4 EEL = 24459.9701 VDWAALS = 52633.7286 EELEC = -485715.2459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 187460.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318172.6643 EKtot = 77859.9835 EPtot = -396032.6478 BOND = 1362.0142 ANGLE = 3697.8457 DIHED = 5358.8267 1-4 NB = 1804.9718 1-4 EEL = 24359.6736 VDWAALS = 52652.9519 EELEC = -485268.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 187461.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318172.4260 EKtot = 77977.1880 EPtot = -396149.6140 BOND = 1370.5982 ANGLE = 3660.9110 DIHED = 5413.6195 1-4 NB = 1795.7315 1-4 EEL = 24348.7602 VDWAALS = 52591.8081 EELEC = -485331.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 187462.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318172.5235 EKtot = 77981.8330 EPtot = -396154.3565 BOND = 1362.2009 ANGLE = 3684.7736 DIHED = 5393.0174 1-4 NB = 1798.7312 1-4 EEL = 24354.5474 VDWAALS = 52168.8096 EELEC = -484916.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 187463.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318171.7197 EKtot = 78214.0403 EPtot = -396385.7600 BOND = 1389.9471 ANGLE = 3683.4926 DIHED = 5423.0812 1-4 NB = 1791.7979 1-4 EEL = 24317.1238 VDWAALS = 52704.9729 EELEC = -485696.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 187464.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.1659 EKtot = 78051.8240 EPtot = -396223.9899 BOND = 1340.7429 ANGLE = 3724.2876 DIHED = 5434.6166 1-4 NB = 1809.9329 1-4 EEL = 24357.7622 VDWAALS = 51934.3419 EELEC = -484825.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 187465.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318172.4474 EKtot = 77944.5395 EPtot = -396116.9869 BOND = 1385.4855 ANGLE = 3740.3486 DIHED = 5402.5812 1-4 NB = 1767.6613 1-4 EEL = 24338.2765 VDWAALS = 52582.3224 EELEC = -485333.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 187466.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318173.3452 EKtot = 78228.3957 EPtot = -396401.7409 BOND = 1330.7695 ANGLE = 3637.0210 DIHED = 5368.5867 1-4 NB = 1777.8133 1-4 EEL = 24332.2400 VDWAALS = 53061.3817 EELEC = -485909.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 187467.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318174.6755 EKtot = 78135.5195 EPtot = -396310.1950 BOND = 1417.1941 ANGLE = 3616.2334 DIHED = 5383.3284 1-4 NB = 1768.8342 1-4 EEL = 24299.5578 VDWAALS = 52075.9170 EELEC = -484871.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6506E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 187468.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318174.5128 EKtot = 78303.8291 EPtot = -396478.3419 BOND = 1409.4779 ANGLE = 3727.6082 DIHED = 5409.1859 1-4 NB = 1786.3518 1-4 EEL = 24344.5204 VDWAALS = 52344.4517 EELEC = -485499.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 187469.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318173.0730 EKtot = 78220.6590 EPtot = -396393.7319 BOND = 1366.6886 ANGLE = 3723.5277 DIHED = 5401.1448 1-4 NB = 1789.2599 1-4 EEL = 24363.2182 VDWAALS = 52396.9761 EELEC = -485434.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 187470.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318173.2905 EKtot = 78185.9057 EPtot = -396359.1962 BOND = 1400.8178 ANGLE = 3670.7885 DIHED = 5429.7194 1-4 NB = 1774.1306 1-4 EEL = 24321.6230 VDWAALS = 52290.5236 EELEC = -485246.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 187471.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318172.2056 EKtot = 77887.5486 EPtot = -396059.7542 BOND = 1372.2762 ANGLE = 3685.9807 DIHED = 5378.2989 1-4 NB = 1777.0714 1-4 EEL = 24282.6926 VDWAALS = 52236.1161 EELEC = -484792.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 187472.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318171.8172 EKtot = 77835.9727 EPtot = -396007.7899 BOND = 1405.9516 ANGLE = 3679.4340 DIHED = 5393.6392 1-4 NB = 1788.8290 1-4 EEL = 24337.8665 VDWAALS = 52012.7335 EELEC = -484626.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 187473.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318172.9993 EKtot = 78089.2329 EPtot = -396262.2322 BOND = 1416.2635 ANGLE = 3718.7600 DIHED = 5395.3678 1-4 NB = 1795.5028 1-4 EEL = 24403.4218 VDWAALS = 52356.2935 EELEC = -485347.8417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 187474.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318173.8530 EKtot = 78131.2034 EPtot = -396305.0564 BOND = 1419.6548 ANGLE = 3748.0020 DIHED = 5330.8698 1-4 NB = 1787.1765 1-4 EEL = 24298.7366 VDWAALS = 52597.9350 EELEC = -485487.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 187475.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318174.5799 EKtot = 77906.1605 EPtot = -396080.7404 BOND = 1370.3134 ANGLE = 3591.0307 DIHED = 5376.9862 1-4 NB = 1835.6861 1-4 EEL = 24314.5201 VDWAALS = 52104.3416 EELEC = -484673.6185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 187476.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318172.4263 EKtot = 78219.2662 EPtot = -396391.6926 BOND = 1368.8583 ANGLE = 3776.9775 DIHED = 5365.9742 1-4 NB = 1798.0579 1-4 EEL = 24343.1098 VDWAALS = 51962.5620 EELEC = -485007.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 187477.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318172.8264 EKtot = 78218.3039 EPtot = -396391.1303 BOND = 1492.6707 ANGLE = 3650.5295 DIHED = 5388.9812 1-4 NB = 1766.4392 1-4 EEL = 24294.7746 VDWAALS = 52023.0408 EELEC = -485007.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 187478.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318172.2837 EKtot = 78321.1539 EPtot = -396493.4376 BOND = 1411.1835 ANGLE = 3717.2825 DIHED = 5400.6997 1-4 NB = 1803.1312 1-4 EEL = 24280.3976 VDWAALS = 52274.8211 EELEC = -485380.9531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 187479.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318172.1025 EKtot = 78235.2186 EPtot = -396407.3211 BOND = 1428.1629 ANGLE = 3677.4732 DIHED = 5388.1258 1-4 NB = 1772.2538 1-4 EEL = 24387.0148 VDWAALS = 52304.6680 EELEC = -485365.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 187480.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318172.1137 EKtot = 78119.6375 EPtot = -396291.7512 BOND = 1391.8955 ANGLE = 3698.2618 DIHED = 5403.3197 1-4 NB = 1790.5869 1-4 EEL = 24388.2186 VDWAALS = 52632.1083 EELEC = -485596.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 187481.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318173.1982 EKtot = 78416.5645 EPtot = -396589.7627 BOND = 1387.9929 ANGLE = 3643.1342 DIHED = 5410.5515 1-4 NB = 1738.2589 1-4 EEL = 24374.9390 VDWAALS = 53150.4089 EELEC = -486295.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 187482.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318172.3270 EKtot = 78092.2909 EPtot = -396264.6179 BOND = 1391.2343 ANGLE = 3671.7948 DIHED = 5426.9598 1-4 NB = 1783.9312 1-4 EEL = 24319.5767 VDWAALS = 52172.4100 EELEC = -485030.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 187483.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318173.2140 EKtot = 77901.3748 EPtot = -396074.5888 BOND = 1415.4453 ANGLE = 3722.2364 DIHED = 5374.8111 1-4 NB = 1782.3014 1-4 EEL = 24340.5190 VDWAALS = 52291.5857 EELEC = -485001.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 187484.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318173.2313 EKtot = 78175.1746 EPtot = -396348.4059 BOND = 1413.5452 ANGLE = 3725.5329 DIHED = 5411.0040 1-4 NB = 1761.2874 1-4 EEL = 24263.7441 VDWAALS = 52514.7730 EELEC = -485438.2926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 187485.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318173.8830 EKtot = 78037.3229 EPtot = -396211.2059 BOND = 1409.4387 ANGLE = 3714.6397 DIHED = 5398.9645 1-4 NB = 1749.9336 1-4 EEL = 24259.5107 VDWAALS = 52661.6357 EELEC = -485405.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 187486.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318171.3648 EKtot = 78229.8554 EPtot = -396401.2202 BOND = 1383.0028 ANGLE = 3730.5365 DIHED = 5371.3683 1-4 NB = 1777.3992 1-4 EEL = 24313.5566 VDWAALS = 52393.7675 EELEC = -485370.8512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3542E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 187487.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318172.5934 EKtot = 78264.7156 EPtot = -396437.3090 BOND = 1388.4924 ANGLE = 3689.8193 DIHED = 5396.3406 1-4 NB = 1792.2969 1-4 EEL = 24344.7248 VDWAALS = 52107.6817 EELEC = -485156.6647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 187488.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318173.4071 EKtot = 78160.0544 EPtot = -396333.4616 BOND = 1386.8794 ANGLE = 3706.5212 DIHED = 5409.8497 1-4 NB = 1782.6641 1-4 EEL = 24347.0052 VDWAALS = 52443.7570 EELEC = -485410.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 187489.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318173.2853 EKtot = 78281.0615 EPtot = -396454.3468 BOND = 1387.2702 ANGLE = 3735.6944 DIHED = 5380.9741 1-4 NB = 1767.9038 1-4 EEL = 24280.3759 VDWAALS = 52519.5934 EELEC = -485526.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 187490.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318175.3260 EKtot = 78094.4839 EPtot = -396269.8099 BOND = 1349.1805 ANGLE = 3699.0768 DIHED = 5408.0230 1-4 NB = 1795.0087 1-4 EEL = 24337.4299 VDWAALS = 52479.6264 EELEC = -485338.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 187491.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318173.3486 EKtot = 78200.3392 EPtot = -396373.6878 BOND = 1398.6012 ANGLE = 3665.5078 DIHED = 5401.0222 1-4 NB = 1805.3084 1-4 EEL = 24346.6583 VDWAALS = 52154.8144 EELEC = -485145.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 187492.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318172.5118 EKtot = 78266.6046 EPtot = -396439.1164 BOND = 1389.3407 ANGLE = 3673.9495 DIHED = 5402.7360 1-4 NB = 1763.1879 1-4 EEL = 24329.1836 VDWAALS = 52957.3344 EELEC = -485954.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 187493.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318170.6196 EKtot = 78275.8812 EPtot = -396446.5008 BOND = 1410.5609 ANGLE = 3749.0032 DIHED = 5350.2706 1-4 NB = 1785.1833 1-4 EEL = 24363.8081 VDWAALS = 52501.4188 EELEC = -485606.7457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 187494.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318172.0380 EKtot = 77768.1389 EPtot = -395940.1768 BOND = 1371.4379 ANGLE = 3740.9209 DIHED = 5402.1138 1-4 NB = 1790.1750 1-4 EEL = 24360.4324 VDWAALS = 52490.0474 EELEC = -485095.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 187495.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318173.0322 EKtot = 77835.1633 EPtot = -396008.1955 BOND = 1421.0133 ANGLE = 3723.0741 DIHED = 5441.7694 1-4 NB = 1778.8179 1-4 EEL = 24331.4632 VDWAALS = 52259.9278 EELEC = -484964.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 187496.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318171.1032 EKtot = 78306.1106 EPtot = -396477.2138 BOND = 1400.9432 ANGLE = 3630.9618 DIHED = 5364.5420 1-4 NB = 1795.5754 1-4 EEL = 24402.8625 VDWAALS = 53449.5132 EELEC = -486521.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 187497.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318172.8627 EKtot = 78278.8728 EPtot = -396451.7355 BOND = 1326.4388 ANGLE = 3700.9767 DIHED = 5422.1728 1-4 NB = 1811.8051 1-4 EEL = 24310.9169 VDWAALS = 52609.9452 EELEC = -485633.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 187498.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318171.1653 EKtot = 78052.7690 EPtot = -396223.9343 BOND = 1416.1212 ANGLE = 3755.1393 DIHED = 5398.3431 1-4 NB = 1771.2672 1-4 EEL = 24316.6212 VDWAALS = 52614.1893 EELEC = -485495.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 187499.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318171.4582 EKtot = 78278.5068 EPtot = -396449.9650 BOND = 1404.1062 ANGLE = 3678.3283 DIHED = 5405.5469 1-4 NB = 1779.7065 1-4 EEL = 24344.5752 VDWAALS = 52963.1152 EELEC = -486025.3433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 187500.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318172.1664 EKtot = 77798.1019 EPtot = -395970.2684 BOND = 1385.4798 ANGLE = 3667.5788 DIHED = 5394.9374 1-4 NB = 1763.5098 1-4 EEL = 24275.1267 VDWAALS = 53101.3609 EELEC = -485558.2617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 187501.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318170.5792 EKtot = 78078.3484 EPtot = -396248.9277 BOND = 1403.3806 ANGLE = 3749.6369 DIHED = 5384.3288 1-4 NB = 1781.9447 1-4 EEL = 24284.7179 VDWAALS = 52449.6061 EELEC = -485302.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 187502.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318172.0019 EKtot = 78178.9747 EPtot = -396350.9765 BOND = 1406.0755 ANGLE = 3660.0903 DIHED = 5381.2847 1-4 NB = 1766.5890 1-4 EEL = 24316.8794 VDWAALS = 52635.7533 EELEC = -485517.6487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 187503.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318171.5722 EKtot = 77981.1637 EPtot = -396152.7359 BOND = 1419.1137 ANGLE = 3660.7017 DIHED = 5385.6318 1-4 NB = 1769.3206 1-4 EEL = 24311.5976 VDWAALS = 52599.9112 EELEC = -485299.0124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 187504.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318171.6511 EKtot = 77890.0907 EPtot = -396061.7418 BOND = 1439.4158 ANGLE = 3751.6860 DIHED = 5378.3981 1-4 NB = 1737.9006 1-4 EEL = 24273.5769 VDWAALS = 52460.4458 EELEC = -485103.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 187505.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318174.2223 EKtot = 77928.4762 EPtot = -396102.6984 BOND = 1378.4611 ANGLE = 3708.0268 DIHED = 5416.5830 1-4 NB = 1755.0610 1-4 EEL = 24300.9384 VDWAALS = 52036.1653 EELEC = -484697.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 187506.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318172.8669 EKtot = 78150.5959 EPtot = -396323.4628 BOND = 1381.1616 ANGLE = 3725.1214 DIHED = 5419.6244 1-4 NB = 1798.1274 1-4 EEL = 24339.7591 VDWAALS = 52685.6860 EELEC = -485672.9427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 187507.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318173.6821 EKtot = 78035.9381 EPtot = -396209.6203 BOND = 1398.4619 ANGLE = 3708.6346 DIHED = 5378.7440 1-4 NB = 1770.3929 1-4 EEL = 24287.9459 VDWAALS = 52248.9246 EELEC = -485002.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 187508.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318174.5999 EKtot = 78128.7937 EPtot = -396303.3937 BOND = 1388.0298 ANGLE = 3643.5152 DIHED = 5395.7879 1-4 NB = 1823.9343 1-4 EEL = 24411.0194 VDWAALS = 52286.5190 EELEC = -485252.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 187509.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318172.3486 EKtot = 77968.0084 EPtot = -396140.3570 BOND = 1373.1697 ANGLE = 3754.9075 DIHED = 5370.4457 1-4 NB = 1814.9472 1-4 EEL = 24395.6018 VDWAALS = 52236.3740 EELEC = -485085.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 187510.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.0962 EKtot = 77982.7188 EPtot = -396155.8150 BOND = 1404.8584 ANGLE = 3778.7978 DIHED = 5393.9028 1-4 NB = 1790.2654 1-4 EEL = 24314.9760 VDWAALS = 52074.2131 EELEC = -484912.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 187511.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318171.9500 EKtot = 77835.6108 EPtot = -396007.5608 BOND = 1369.2197 ANGLE = 3774.4709 DIHED = 5369.6357 1-4 NB = 1772.3949 1-4 EEL = 24358.8023 VDWAALS = 53505.3983 EELEC = -486157.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 187512.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318170.9034 EKtot = 77924.3609 EPtot = -396095.2643 BOND = 1433.2736 ANGLE = 3767.4983 DIHED = 5416.8527 1-4 NB = 1783.2754 1-4 EEL = 24325.5720 VDWAALS = 52657.2847 EELEC = -485479.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 187513.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318172.9677 EKtot = 78055.9821 EPtot = -396228.9498 BOND = 1395.9447 ANGLE = 3689.5418 DIHED = 5397.1054 1-4 NB = 1774.8452 1-4 EEL = 24306.2434 VDWAALS = 52254.6788 EELEC = -485047.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 187514.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318174.1785 EKtot = 78292.9186 EPtot = -396467.0971 BOND = 1447.3413 ANGLE = 3695.5387 DIHED = 5382.0599 1-4 NB = 1776.0225 1-4 EEL = 24309.8176 VDWAALS = 52584.2930 EELEC = -485662.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 187515.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318171.4276 EKtot = 77957.7461 EPtot = -396129.1737 BOND = 1382.0650 ANGLE = 3655.2677 DIHED = 5408.8464 1-4 NB = 1797.6540 1-4 EEL = 24346.0597 VDWAALS = 52323.3925 EELEC = -485042.4592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 187516.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318172.6178 EKtot = 78144.9752 EPtot = -396317.5930 BOND = 1386.5064 ANGLE = 3718.4092 DIHED = 5390.0349 1-4 NB = 1767.2102 1-4 EEL = 24370.7156 VDWAALS = 52749.4517 EELEC = -485699.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 187517.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318174.0991 EKtot = 78145.0936 EPtot = -396319.1927 BOND = 1353.8403 ANGLE = 3669.1248 DIHED = 5350.2009 1-4 NB = 1777.0427 1-4 EEL = 24392.6129 VDWAALS = 52261.5447 EELEC = -485123.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 187518.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318172.0510 EKtot = 78065.5149 EPtot = -396237.5659 BOND = 1391.9804 ANGLE = 3718.3754 DIHED = 5386.8236 1-4 NB = 1796.4696 1-4 EEL = 24354.8390 VDWAALS = 52355.4941 EELEC = -485241.5481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 187519.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318170.7992 EKtot = 77737.0300 EPtot = -395907.8292 BOND = 1412.5458 ANGLE = 3727.2329 DIHED = 5395.5241 1-4 NB = 1747.7450 1-4 EEL = 24293.5418 VDWAALS = 51961.3104 EELEC = -484445.7292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 187520.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318172.7841 EKtot = 78196.3532 EPtot = -396369.1373 BOND = 1388.9418 ANGLE = 3721.6110 DIHED = 5405.9683 1-4 NB = 1781.6338 1-4 EEL = 24303.3318 VDWAALS = 52825.0283 EELEC = -485795.6522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 187521.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318173.8508 EKtot = 78158.9655 EPtot = -396332.8164 BOND = 1377.3070 ANGLE = 3725.6336 DIHED = 5389.3149 1-4 NB = 1775.6485 1-4 EEL = 24323.4705 VDWAALS = 52563.1913 EELEC = -485487.3822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8760E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 187522.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318172.3955 EKtot = 77862.8494 EPtot = -396035.2450 BOND = 1412.6911 ANGLE = 3723.3738 DIHED = 5391.9952 1-4 NB = 1802.7553 1-4 EEL = 24384.0282 VDWAALS = 52526.9940 EELEC = -485277.0827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 187523.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318172.7373 EKtot = 78026.9432 EPtot = -396199.6805 BOND = 1438.4135 ANGLE = 3687.6142 DIHED = 5364.4548 1-4 NB = 1781.0705 1-4 EEL = 24346.8399 VDWAALS = 52385.3590 EELEC = -485203.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 187524.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318173.5530 EKtot = 78359.6830 EPtot = -396533.2360 BOND = 1355.3081 ANGLE = 3705.2038 DIHED = 5401.8002 1-4 NB = 1782.7152 1-4 EEL = 24327.4857 VDWAALS = 53099.3034 EELEC = -486205.0525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 187525.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318172.6116 EKtot = 77954.4614 EPtot = -396127.0730 BOND = 1407.4848 ANGLE = 3741.6681 DIHED = 5340.8664 1-4 NB = 1762.0686 1-4 EEL = 24306.7007 VDWAALS = 51804.0287 EELEC = -484489.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 187526.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318173.3658 EKtot = 78092.4379 EPtot = -396265.8038 BOND = 1370.3742 ANGLE = 3704.6347 DIHED = 5374.7457 1-4 NB = 1795.0384 1-4 EEL = 24361.8844 VDWAALS = 52067.1458 EELEC = -484939.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 187527.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318172.5896 EKtot = 78049.7762 EPtot = -396222.3657 BOND = 1391.1379 ANGLE = 3625.1675 DIHED = 5366.0363 1-4 NB = 1773.6239 1-4 EEL = 24312.8529 VDWAALS = 52386.6014 EELEC = -485077.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 187528.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318172.2071 EKtot = 78410.3763 EPtot = -396582.5834 BOND = 1363.6275 ANGLE = 3716.1385 DIHED = 5351.0549 1-4 NB = 1779.2463 1-4 EEL = 24315.5905 VDWAALS = 52563.0683 EELEC = -485671.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8000E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 187529.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318173.0979 EKtot = 78036.1449 EPtot = -396209.2428 BOND = 1352.9439 ANGLE = 3656.1776 DIHED = 5397.3657 1-4 NB = 1789.2001 1-4 EEL = 24362.8754 VDWAALS = 52803.9743 EELEC = -485571.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 187530.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318174.2193 EKtot = 78033.4524 EPtot = -396207.6717 BOND = 1367.2200 ANGLE = 3621.3268 DIHED = 5380.0042 1-4 NB = 1775.5997 1-4 EEL = 24260.2806 VDWAALS = 53053.1208 EELEC = -485665.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 187531.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318173.9776 EKtot = 78253.9411 EPtot = -396427.9187 BOND = 1395.3519 ANGLE = 3684.4761 DIHED = 5410.8287 1-4 NB = 1771.5354 1-4 EEL = 24277.3215 VDWAALS = 52523.7979 EELEC = -485491.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 187532.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318173.1517 EKtot = 78056.3971 EPtot = -396229.5489 BOND = 1379.4202 ANGLE = 3694.7233 DIHED = 5418.2273 1-4 NB = 1766.4148 1-4 EEL = 24278.8338 VDWAALS = 52026.8733 EELEC = -484794.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 187533.000 TEMP(K) = 299.66 PRESS = 0.0 Etot = -318171.3262 EKtot = 77610.7021 EPtot = -395782.0283 BOND = 1337.1864 ANGLE = 3686.0394 DIHED = 5394.2049 1-4 NB = 1828.1035 1-4 EEL = 24378.3130 VDWAALS = 52435.1700 EELEC = -484841.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 187534.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318173.5728 EKtot = 78353.9723 EPtot = -396527.5451 BOND = 1381.9081 ANGLE = 3657.9583 DIHED = 5369.7553 1-4 NB = 1808.4360 1-4 EEL = 24364.6855 VDWAALS = 52561.3250 EELEC = -485671.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 187535.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318172.4364 EKtot = 77985.8452 EPtot = -396158.2816 BOND = 1413.0321 ANGLE = 3609.8910 DIHED = 5375.0477 1-4 NB = 1816.7881 1-4 EEL = 24365.0573 VDWAALS = 52775.9672 EELEC = -485514.0651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 187536.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318172.9610 EKtot = 78176.8563 EPtot = -396349.8173 BOND = 1386.4324 ANGLE = 3652.3671 DIHED = 5385.4451 1-4 NB = 1746.1860 1-4 EEL = 24321.5121 VDWAALS = 52419.2801 EELEC = -485261.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 187537.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318171.4276 EKtot = 78040.5835 EPtot = -396212.0111 BOND = 1405.8582 ANGLE = 3663.3130 DIHED = 5403.6352 1-4 NB = 1778.2027 1-4 EEL = 24310.2560 VDWAALS = 52471.1796 EELEC = -485244.4557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 187538.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318172.4518 EKtot = 77990.7719 EPtot = -396163.2237 BOND = 1425.9091 ANGLE = 3707.4625 DIHED = 5409.3322 1-4 NB = 1760.1121 1-4 EEL = 24262.5077 VDWAALS = 51880.0691 EELEC = -484608.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 187539.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318173.2698 EKtot = 78291.7140 EPtot = -396464.9838 BOND = 1396.4520 ANGLE = 3642.8051 DIHED = 5409.1197 1-4 NB = 1779.1797 1-4 EEL = 24350.8680 VDWAALS = 52205.2413 EELEC = -485248.6495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 187540.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318172.8267 EKtot = 78089.1199 EPtot = -396261.9467 BOND = 1354.5628 ANGLE = 3688.8937 DIHED = 5373.8901 1-4 NB = 1765.3920 1-4 EEL = 24271.6189 VDWAALS = 52238.4574 EELEC = -484954.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 187541.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318172.3593 EKtot = 77970.4333 EPtot = -396142.7926 BOND = 1373.5563 ANGLE = 3634.0872 DIHED = 5363.1759 1-4 NB = 1779.3210 1-4 EEL = 24372.9685 VDWAALS = 52322.3241 EELEC = -484988.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2884E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 187542.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318172.4507 EKtot = 78005.8904 EPtot = -396178.3411 BOND = 1342.2260 ANGLE = 3644.1146 DIHED = 5408.9706 1-4 NB = 1819.1331 1-4 EEL = 24362.3380 VDWAALS = 52248.3414 EELEC = -485003.4648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 187543.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318171.4073 EKtot = 77922.1582 EPtot = -396093.5655 BOND = 1365.7518 ANGLE = 3619.5520 DIHED = 5377.6492 1-4 NB = 1786.6518 1-4 EEL = 24429.4402 VDWAALS = 52429.4107 EELEC = -485102.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 187544.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318173.1895 EKtot = 78391.4817 EPtot = -396564.6711 BOND = 1378.5393 ANGLE = 3608.3805 DIHED = 5359.1499 1-4 NB = 1801.7744 1-4 EEL = 24411.9834 VDWAALS = 52355.2754 EELEC = -485479.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 187545.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318171.8201 EKtot = 78206.0587 EPtot = -396377.8787 BOND = 1328.3822 ANGLE = 3697.3992 DIHED = 5406.8932 1-4 NB = 1725.2433 1-4 EEL = 24278.9838 VDWAALS = 52161.1206 EELEC = -484975.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 187546.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318174.7540 EKtot = 78505.2263 EPtot = -396679.9803 BOND = 1384.5116 ANGLE = 3580.7688 DIHED = 5381.7889 1-4 NB = 1766.7288 1-4 EEL = 24292.4612 VDWAALS = 52046.3017 EELEC = -485132.5414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 187547.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318172.3405 EKtot = 78250.6569 EPtot = -396422.9973 BOND = 1363.3656 ANGLE = 3622.7863 DIHED = 5323.6294 1-4 NB = 1781.1225 1-4 EEL = 24355.8572 VDWAALS = 52617.6623 EELEC = -485487.4207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 187548.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318171.3292 EKtot = 78385.9718 EPtot = -396557.3011 BOND = 1423.4154 ANGLE = 3670.6670 DIHED = 5382.3780 1-4 NB = 1777.2820 1-4 EEL = 24326.2975 VDWAALS = 52382.8538 EELEC = -485520.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 187549.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318171.1366 EKtot = 78000.3964 EPtot = -396171.5330 BOND = 1417.4794 ANGLE = 3679.4930 DIHED = 5374.3801 1-4 NB = 1751.0125 1-4 EEL = 24326.4796 VDWAALS = 52095.7730 EELEC = -484816.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 187550.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318172.5485 EKtot = 78116.3670 EPtot = -396288.9155 BOND = 1359.7011 ANGLE = 3681.6428 DIHED = 5430.1002 1-4 NB = 1776.9534 1-4 EEL = 24397.1166 VDWAALS = 52736.7204 EELEC = -485671.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 187551.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318171.0036 EKtot = 77734.8380 EPtot = -395905.8416 BOND = 1394.6436 ANGLE = 3668.0597 DIHED = 5440.2470 1-4 NB = 1785.1545 1-4 EEL = 24305.8502 VDWAALS = 52644.2382 EELEC = -485144.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7338E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 187552.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318173.8204 EKtot = 77951.2616 EPtot = -396125.0820 BOND = 1348.8983 ANGLE = 3674.5227 DIHED = 5378.7070 1-4 NB = 1763.4930 1-4 EEL = 24349.3127 VDWAALS = 52459.3950 EELEC = -485099.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 187553.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318172.2336 EKtot = 77918.4901 EPtot = -396090.7237 BOND = 1371.3520 ANGLE = 3675.1950 DIHED = 5373.7193 1-4 NB = 1782.4581 1-4 EEL = 24373.0418 VDWAALS = 52138.2463 EELEC = -484804.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 187554.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318173.1870 EKtot = 78117.5772 EPtot = -396290.7642 BOND = 1348.4899 ANGLE = 3624.3039 DIHED = 5366.2031 1-4 NB = 1815.4178 1-4 EEL = 24355.6791 VDWAALS = 51611.9222 EELEC = -484412.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 187555.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318171.9757 EKtot = 78158.8029 EPtot = -396330.7786 BOND = 1395.1349 ANGLE = 3671.4562 DIHED = 5374.3537 1-4 NB = 1761.6762 1-4 EEL = 24314.1135 VDWAALS = 52255.2393 EELEC = -485102.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 187556.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318173.4632 EKtot = 78159.8911 EPtot = -396333.3543 BOND = 1390.4574 ANGLE = 3606.9335 DIHED = 5407.6036 1-4 NB = 1803.3941 1-4 EEL = 24283.1148 VDWAALS = 52247.6610 EELEC = -485072.5188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 187557.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318174.1275 EKtot = 77860.8243 EPtot = -396034.9519 BOND = 1396.9656 ANGLE = 3627.6588 DIHED = 5376.6353 1-4 NB = 1772.8319 1-4 EEL = 24407.3235 VDWAALS = 52195.0202 EELEC = -484811.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 187558.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318172.7304 EKtot = 77999.7440 EPtot = -396172.4744 BOND = 1424.2405 ANGLE = 3646.9736 DIHED = 5393.1825 1-4 NB = 1787.5686 1-4 EEL = 24365.8690 VDWAALS = 52519.7463 EELEC = -485310.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 187559.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318173.7413 EKtot = 78453.9265 EPtot = -396627.6678 BOND = 1357.9445 ANGLE = 3702.4377 DIHED = 5362.4449 1-4 NB = 1755.7810 1-4 EEL = 24392.9914 VDWAALS = 52604.4993 EELEC = -485803.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 187560.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318172.8172 EKtot = 77802.4164 EPtot = -395975.2336 BOND = 1373.7632 ANGLE = 3685.3295 DIHED = 5382.4651 1-4 NB = 1836.7773 1-4 EEL = 24375.0320 VDWAALS = 52249.3925 EELEC = -484877.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 187561.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318174.8628 EKtot = 78261.2817 EPtot = -396436.1445 BOND = 1334.5457 ANGLE = 3748.2680 DIHED = 5350.6822 1-4 NB = 1799.6046 1-4 EEL = 24380.0013 VDWAALS = 52880.1151 EELEC = -485929.3615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 187562.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318172.0804 EKtot = 78061.5203 EPtot = -396233.6007 BOND = 1406.8685 ANGLE = 3727.2432 DIHED = 5354.7090 1-4 NB = 1784.8417 1-4 EEL = 24288.4019 VDWAALS = 51931.8987 EELEC = -484727.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 187563.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318171.7846 EKtot = 77997.5331 EPtot = -396169.3178 BOND = 1414.6380 ANGLE = 3713.3636 DIHED = 5343.5354 1-4 NB = 1740.6246 1-4 EEL = 24364.0188 VDWAALS = 52653.2169 EELEC = -485398.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 187564.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318173.1106 EKtot = 78265.4226 EPtot = -396438.5332 BOND = 1350.2148 ANGLE = 3680.1231 DIHED = 5366.2792 1-4 NB = 1796.1243 1-4 EEL = 24332.6980 VDWAALS = 52238.4870 EELEC = -485202.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 187565.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318171.9391 EKtot = 77964.8861 EPtot = -396136.8252 BOND = 1356.0472 ANGLE = 3762.8016 DIHED = 5406.3160 1-4 NB = 1743.4561 1-4 EEL = 24342.1346 VDWAALS = 52430.2590 EELEC = -485177.8397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 187566.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318173.6719 EKtot = 78032.0716 EPtot = -396205.7435 BOND = 1352.5271 ANGLE = 3742.8516 DIHED = 5385.5827 1-4 NB = 1783.0544 1-4 EEL = 24406.0662 VDWAALS = 52099.0932 EELEC = -484974.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 187567.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318172.1502 EKtot = 78029.5508 EPtot = -396201.7010 BOND = 1390.6495 ANGLE = 3723.8816 DIHED = 5332.7889 1-4 NB = 1781.3889 1-4 EEL = 24300.9406 VDWAALS = 52895.8636 EELEC = -485627.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 187568.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318171.9775 EKtot = 78274.5194 EPtot = -396446.4969 BOND = 1362.5454 ANGLE = 3713.4783 DIHED = 5413.9824 1-4 NB = 1774.7119 1-4 EEL = 24376.6447 VDWAALS = 52375.0579 EELEC = -485462.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 187569.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318173.1321 EKtot = 78148.1132 EPtot = -396321.2452 BOND = 1399.2132 ANGLE = 3744.1615 DIHED = 5386.4044 1-4 NB = 1786.8617 1-4 EEL = 24333.5873 VDWAALS = 51917.9428 EELEC = -484889.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 187570.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318170.5881 EKtot = 78206.2145 EPtot = -396376.8026 BOND = 1404.4619 ANGLE = 3770.8470 DIHED = 5403.5009 1-4 NB = 1784.7707 1-4 EEL = 24260.8335 VDWAALS = 52770.5686 EELEC = -485771.7852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 187571.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318174.1973 EKtot = 78128.1246 EPtot = -396302.3219 BOND = 1345.8266 ANGLE = 3754.7371 DIHED = 5359.3978 1-4 NB = 1831.3362 1-4 EEL = 24310.1708 VDWAALS = 52335.9561 EELEC = -485239.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 187572.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318173.8793 EKtot = 77937.7465 EPtot = -396111.6258 BOND = 1385.1519 ANGLE = 3623.0944 DIHED = 5399.9122 1-4 NB = 1805.1461 1-4 EEL = 24406.0768 VDWAALS = 52462.3402 EELEC = -485193.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 187573.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318171.6214 EKtot = 78047.5186 EPtot = -396219.1400 BOND = 1398.3761 ANGLE = 3648.4516 DIHED = 5323.4030 1-4 NB = 1776.7345 1-4 EEL = 24308.4590 VDWAALS = 52414.0096 EELEC = -485088.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 187574.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318174.3428 EKtot = 78343.2277 EPtot = -396517.5705 BOND = 1368.3531 ANGLE = 3622.3194 DIHED = 5321.3905 1-4 NB = 1763.6664 1-4 EEL = 24351.4612 VDWAALS = 52802.8786 EELEC = -485747.6396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 187575.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318171.5163 EKtot = 78178.0867 EPtot = -396349.6030 BOND = 1361.3782 ANGLE = 3733.7155 DIHED = 5401.7534 1-4 NB = 1771.8492 1-4 EEL = 24369.3024 VDWAALS = 52082.5909 EELEC = -485070.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 187576.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318172.7534 EKtot = 78122.8205 EPtot = -396295.5740 BOND = 1355.2749 ANGLE = 3655.9008 DIHED = 5412.3807 1-4 NB = 1809.0835 1-4 EEL = 24338.0605 VDWAALS = 53023.3409 EELEC = -485889.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 187577.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318170.4966 EKtot = 78191.8124 EPtot = -396362.3090 BOND = 1406.3166 ANGLE = 3731.8146 DIHED = 5421.0040 1-4 NB = 1769.8612 1-4 EEL = 24343.8508 VDWAALS = 52494.8196 EELEC = -485529.9760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 187578.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318172.1789 EKtot = 78268.8111 EPtot = -396440.9901 BOND = 1360.1840 ANGLE = 3660.5432 DIHED = 5395.4797 1-4 NB = 1799.2856 1-4 EEL = 24363.3967 VDWAALS = 52732.9831 EELEC = -485752.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 187579.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318172.8121 EKtot = 77884.9890 EPtot = -396057.8011 BOND = 1370.1124 ANGLE = 3747.6546 DIHED = 5369.3356 1-4 NB = 1779.6232 1-4 EEL = 24335.5409 VDWAALS = 51873.1024 EELEC = -484533.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 187580.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318172.9432 EKtot = 77904.2912 EPtot = -396077.2344 BOND = 1403.9191 ANGLE = 3688.9781 DIHED = 5412.0522 1-4 NB = 1790.9728 1-4 EEL = 24357.2542 VDWAALS = 51824.5145 EELEC = -484554.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 187581.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318171.6756 EKtot = 78102.4479 EPtot = -396274.1235 BOND = 1392.2626 ANGLE = 3709.7731 DIHED = 5438.3944 1-4 NB = 1766.6755 1-4 EEL = 24297.8040 VDWAALS = 52221.9252 EELEC = -485100.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 187582.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318172.4972 EKtot = 78150.4036 EPtot = -396322.9009 BOND = 1441.4556 ANGLE = 3691.0451 DIHED = 5415.0861 1-4 NB = 1754.9351 1-4 EEL = 24267.1276 VDWAALS = 52978.7905 EELEC = -485871.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 187583.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318172.3456 EKtot = 78102.8740 EPtot = -396275.2196 BOND = 1388.3206 ANGLE = 3748.3857 DIHED = 5390.4103 1-4 NB = 1772.5771 1-4 EEL = 24318.5471 VDWAALS = 52562.0878 EELEC = -485455.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 187584.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318173.1238 EKtot = 78152.1765 EPtot = -396325.3003 BOND = 1368.2064 ANGLE = 3760.0217 DIHED = 5437.6715 1-4 NB = 1771.5949 1-4 EEL = 24301.7065 VDWAALS = 51845.0681 EELEC = -484809.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 187585.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318173.2030 EKtot = 78170.5661 EPtot = -396343.7691 BOND = 1345.6190 ANGLE = 3676.1431 DIHED = 5419.2098 1-4 NB = 1756.1295 1-4 EEL = 24370.6023 VDWAALS = 51999.6634 EELEC = -484911.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 187586.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318172.9837 EKtot = 77941.5863 EPtot = -396114.5700 BOND = 1351.0121 ANGLE = 3793.5232 DIHED = 5407.8301 1-4 NB = 1790.4279 1-4 EEL = 24325.0511 VDWAALS = 52558.3292 EELEC = -485340.7435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 187587.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318172.2887 EKtot = 78176.6575 EPtot = -396348.9462 BOND = 1411.0409 ANGLE = 3698.5225 DIHED = 5422.5837 1-4 NB = 1778.9928 1-4 EEL = 24299.1287 VDWAALS = 52423.9921 EELEC = -485383.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 187588.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318173.6458 EKtot = 78069.2564 EPtot = -396242.9021 BOND = 1389.7193 ANGLE = 3730.9680 DIHED = 5352.6178 1-4 NB = 1804.5137 1-4 EEL = 24328.0237 VDWAALS = 52249.0805 EELEC = -485097.8252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 187589.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318172.5155 EKtot = 78139.3407 EPtot = -396311.8562 BOND = 1386.2316 ANGLE = 3637.5818 DIHED = 5466.1672 1-4 NB = 1798.6827 1-4 EEL = 24403.3124 VDWAALS = 52046.3237 EELEC = -485050.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 187590.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318173.2526 EKtot = 77978.2734 EPtot = -396151.5260 BOND = 1392.4436 ANGLE = 3758.4710 DIHED = 5384.9292 1-4 NB = 1793.2192 1-4 EEL = 24319.1881 VDWAALS = 52274.7717 EELEC = -485074.5488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 187591.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318173.6349 EKtot = 78249.3835 EPtot = -396423.0184 BOND = 1374.9473 ANGLE = 3614.4525 DIHED = 5399.3101 1-4 NB = 1802.6344 1-4 EEL = 24376.6631 VDWAALS = 52333.3289 EELEC = -485324.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 187592.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318173.1819 EKtot = 78000.4175 EPtot = -396173.5995 BOND = 1387.1518 ANGLE = 3682.8071 DIHED = 5408.6988 1-4 NB = 1775.1576 1-4 EEL = 24418.5198 VDWAALS = 52515.0661 EELEC = -485361.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 187593.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318174.0953 EKtot = 78017.5162 EPtot = -396191.6115 BOND = 1374.9541 ANGLE = 3744.0361 DIHED = 5403.0080 1-4 NB = 1772.9636 1-4 EEL = 24336.5744 VDWAALS = 51999.4092 EELEC = -484822.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 187594.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318171.6462 EKtot = 77890.1236 EPtot = -396061.7698 BOND = 1396.2505 ANGLE = 3758.5375 DIHED = 5421.2730 1-4 NB = 1802.9639 1-4 EEL = 24360.3922 VDWAALS = 53403.0452 EELEC = -486204.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 187595.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318172.8510 EKtot = 78063.7288 EPtot = -396236.5797 BOND = 1361.7233 ANGLE = 3731.6309 DIHED = 5421.7756 1-4 NB = 1774.1756 1-4 EEL = 24360.1629 VDWAALS = 52397.2850 EELEC = -485283.3330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 187596.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318171.7162 EKtot = 77732.9140 EPtot = -395904.6303 BOND = 1409.8494 ANGLE = 3727.7906 DIHED = 5379.6544 1-4 NB = 1777.5164 1-4 EEL = 24375.4235 VDWAALS = 51943.1013 EELEC = -484517.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 187597.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318172.1557 EKtot = 77843.9955 EPtot = -396016.1512 BOND = 1430.8156 ANGLE = 3745.6564 DIHED = 5392.2404 1-4 NB = 1758.4133 1-4 EEL = 24348.9468 VDWAALS = 52938.1933 EELEC = -485630.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 187598.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318173.2039 EKtot = 78049.5156 EPtot = -396222.7195 BOND = 1336.0823 ANGLE = 3684.8302 DIHED = 5369.0136 1-4 NB = 1787.4093 1-4 EEL = 24419.0129 VDWAALS = 52659.2634 EELEC = -485478.3313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 187599.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318172.1389 EKtot = 78103.0048 EPtot = -396275.1437 BOND = 1362.5237 ANGLE = 3779.3130 DIHED = 5414.5482 1-4 NB = 1785.8253 1-4 EEL = 24342.5751 VDWAALS = 52044.1877 EELEC = -485004.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 187600.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318172.6521 EKtot = 78171.8268 EPtot = -396344.4789 BOND = 1367.8294 ANGLE = 3763.8761 DIHED = 5394.9325 1-4 NB = 1809.5818 1-4 EEL = 24410.8678 VDWAALS = 52043.7763 EELEC = -485135.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 187601.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318174.7902 EKtot = 78368.4531 EPtot = -396543.2434 BOND = 1366.1677 ANGLE = 3705.4873 DIHED = 5403.5776 1-4 NB = 1805.6635 1-4 EEL = 24350.9489 VDWAALS = 52880.0945 EELEC = -486055.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 187602.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318172.1161 EKtot = 78159.4277 EPtot = -396331.5438 BOND = 1403.4966 ANGLE = 3699.5262 DIHED = 5381.6329 1-4 NB = 1794.6513 1-4 EEL = 24384.8502 VDWAALS = 52507.2458 EELEC = -485502.9468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 187603.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318172.2255 EKtot = 77819.6199 EPtot = -395991.8453 BOND = 1426.2153 ANGLE = 3633.3688 DIHED = 5375.5199 1-4 NB = 1762.3103 1-4 EEL = 24392.9230 VDWAALS = 52284.2151 EELEC = -484866.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 187604.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318171.9110 EKtot = 78149.4607 EPtot = -396321.3717 BOND = 1391.7172 ANGLE = 3753.9365 DIHED = 5405.3116 1-4 NB = 1761.3216 1-4 EEL = 24335.3440 VDWAALS = 52333.0922 EELEC = -485302.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 187605.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318171.9627 EKtot = 77978.0833 EPtot = -396150.0460 BOND = 1388.5780 ANGLE = 3725.8097 DIHED = 5406.4737 1-4 NB = 1776.6812 1-4 EEL = 24299.1392 VDWAALS = 53040.2717 EELEC = -485786.9993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 187606.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318172.6911 EKtot = 78267.3959 EPtot = -396440.0869 BOND = 1399.0604 ANGLE = 3763.7206 DIHED = 5353.9828 1-4 NB = 1745.4850 1-4 EEL = 24331.3005 VDWAALS = 52434.2910 EELEC = -485467.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 187607.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318171.0974 EKtot = 77913.4863 EPtot = -396084.5837 BOND = 1391.7427 ANGLE = 3730.8646 DIHED = 5373.0430 1-4 NB = 1777.6727 1-4 EEL = 24315.2536 VDWAALS = 52515.2174 EELEC = -485188.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 187608.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318171.2067 EKtot = 77951.4987 EPtot = -396122.7055 BOND = 1444.9673 ANGLE = 3772.6854 DIHED = 5352.6779 1-4 NB = 1774.3433 1-4 EEL = 24304.0758 VDWAALS = 52939.0945 EELEC = -485710.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 187609.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -318173.1147 EKtot = 78722.2228 EPtot = -396895.3375 BOND = 1398.8751 ANGLE = 3655.6253 DIHED = 5420.8584 1-4 NB = 1784.0009 1-4 EEL = 24304.2143 VDWAALS = 52439.3508 EELEC = -485898.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 187610.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318173.7653 EKtot = 78107.3090 EPtot = -396281.0744 BOND = 1394.9110 ANGLE = 3616.8316 DIHED = 5399.7581 1-4 NB = 1812.8470 1-4 EEL = 24326.9239 VDWAALS = 52240.2093 EELEC = -485072.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 187611.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318172.9033 EKtot = 78205.7742 EPtot = -396378.6775 BOND = 1360.9528 ANGLE = 3634.6864 DIHED = 5379.7872 1-4 NB = 1801.1616 1-4 EEL = 24420.8545 VDWAALS = 52379.0620 EELEC = -485355.1819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 187612.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.7207 EKtot = 78116.3868 EPtot = -396289.1076 BOND = 1356.3813 ANGLE = 3769.1632 DIHED = 5382.7254 1-4 NB = 1776.5747 1-4 EEL = 24343.8366 VDWAALS = 52045.4325 EELEC = -484963.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 187613.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318171.0702 EKtot = 78013.7008 EPtot = -396184.7710 BOND = 1384.4525 ANGLE = 3755.4003 DIHED = 5391.2616 1-4 NB = 1791.7486 1-4 EEL = 24421.0374 VDWAALS = 52175.0626 EELEC = -485103.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 187614.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318174.8746 EKtot = 78335.1166 EPtot = -396509.9912 BOND = 1426.1627 ANGLE = 3680.1094 DIHED = 5408.5688 1-4 NB = 1786.7203 1-4 EEL = 24283.6288 VDWAALS = 52311.0460 EELEC = -485406.2272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 187615.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318172.9219 EKtot = 77937.7789 EPtot = -396110.7009 BOND = 1379.0496 ANGLE = 3738.5911 DIHED = 5386.0406 1-4 NB = 1777.4924 1-4 EEL = 24321.6714 VDWAALS = 51999.0425 EELEC = -484712.5885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 187616.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318173.5680 EKtot = 78145.4082 EPtot = -396318.9762 BOND = 1387.1131 ANGLE = 3652.6642 DIHED = 5367.4008 1-4 NB = 1778.1820 1-4 EEL = 24380.0619 VDWAALS = 52175.7302 EELEC = -485060.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 187617.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318172.9344 EKtot = 78114.5225 EPtot = -396287.4569 BOND = 1404.8718 ANGLE = 3703.4435 DIHED = 5414.5168 1-4 NB = 1746.9018 1-4 EEL = 24353.4881 VDWAALS = 52210.6130 EELEC = -485121.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9781E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 187618.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.9715 EKtot = 78105.7474 EPtot = -396279.7189 BOND = 1360.4311 ANGLE = 3704.5562 DIHED = 5371.1240 1-4 NB = 1765.0400 1-4 EEL = 24342.9725 VDWAALS = 51978.9365 EELEC = -484802.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 187619.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318172.7911 EKtot = 78363.1669 EPtot = -396535.9580 BOND = 1389.4341 ANGLE = 3674.5531 DIHED = 5377.4504 1-4 NB = 1786.5953 1-4 EEL = 24378.6367 VDWAALS = 52189.2572 EELEC = -485331.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 187620.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318172.0287 EKtot = 78144.2424 EPtot = -396316.2711 BOND = 1408.7589 ANGLE = 3730.0547 DIHED = 5385.7529 1-4 NB = 1809.7581 1-4 EEL = 24397.0971 VDWAALS = 52360.5098 EELEC = -485408.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 187621.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318172.8975 EKtot = 77956.9896 EPtot = -396129.8871 BOND = 1375.2019 ANGLE = 3653.4105 DIHED = 5365.5854 1-4 NB = 1803.2371 1-4 EEL = 24358.1614 VDWAALS = 52430.7561 EELEC = -485116.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 187622.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318173.3368 EKtot = 78446.4915 EPtot = -396619.8283 BOND = 1408.6510 ANGLE = 3790.9447 DIHED = 5361.7962 1-4 NB = 1798.0272 1-4 EEL = 24360.0266 VDWAALS = 52638.0391 EELEC = -485977.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 187623.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318173.0234 EKtot = 78505.6709 EPtot = -396678.6943 BOND = 1424.2608 ANGLE = 3672.1000 DIHED = 5402.5286 1-4 NB = 1758.0219 1-4 EEL = 24397.1111 VDWAALS = 52948.5915 EELEC = -486281.3082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 187624.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318174.2686 EKtot = 78155.6995 EPtot = -396329.9682 BOND = 1388.3752 ANGLE = 3667.3370 DIHED = 5379.1980 1-4 NB = 1766.9949 1-4 EEL = 24332.2014 VDWAALS = 52878.8002 EELEC = -485742.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 187625.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318172.3953 EKtot = 78128.5639 EPtot = -396300.9592 BOND = 1381.5644 ANGLE = 3761.0362 DIHED = 5363.3833 1-4 NB = 1733.8994 1-4 EEL = 24349.6214 VDWAALS = 52350.7772 EELEC = -485241.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 187626.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318172.9108 EKtot = 77916.2646 EPtot = -396089.1754 BOND = 1387.6758 ANGLE = 3762.8947 DIHED = 5380.4392 1-4 NB = 1784.9793 1-4 EEL = 24343.0859 VDWAALS = 52517.7072 EELEC = -485265.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 187627.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318171.3649 EKtot = 78276.2590 EPtot = -396447.6239 BOND = 1388.3583 ANGLE = 3720.9188 DIHED = 5431.7129 1-4 NB = 1797.3790 1-4 EEL = 24385.0539 VDWAALS = 52650.0249 EELEC = -485821.0717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 187628.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318172.9420 EKtot = 78164.6512 EPtot = -396337.5932 BOND = 1379.1694 ANGLE = 3713.0566 DIHED = 5378.7219 1-4 NB = 1762.0004 1-4 EEL = 24280.7720 VDWAALS = 51450.7982 EELEC = -484302.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 187629.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318172.6036 EKtot = 78055.8193 EPtot = -396228.4229 BOND = 1433.9789 ANGLE = 3705.9877 DIHED = 5393.3932 1-4 NB = 1767.9477 1-4 EEL = 24372.3410 VDWAALS = 51740.4691 EELEC = -484642.5405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 187630.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318172.3127 EKtot = 77930.1318 EPtot = -396102.4445 BOND = 1411.8069 ANGLE = 3740.2570 DIHED = 5379.9892 1-4 NB = 1784.9266 1-4 EEL = 24356.6350 VDWAALS = 52648.3189 EELEC = -485424.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 187631.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318171.0435 EKtot = 78111.4089 EPtot = -396282.4524 BOND = 1406.6561 ANGLE = 3691.1178 DIHED = 5379.2763 1-4 NB = 1798.6671 1-4 EEL = 24389.7303 VDWAALS = 52539.0592 EELEC = -485486.9590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 187632.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318174.6248 EKtot = 77950.1800 EPtot = -396124.8048 BOND = 1376.0498 ANGLE = 3699.5545 DIHED = 5363.1562 1-4 NB = 1802.8875 1-4 EEL = 24320.0211 VDWAALS = 52344.9754 EELEC = -485031.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 187633.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318172.6535 EKtot = 78393.7806 EPtot = -396566.4341 BOND = 1411.2365 ANGLE = 3770.5010 DIHED = 5394.8313 1-4 NB = 1798.3713 1-4 EEL = 24389.4317 VDWAALS = 52014.8423 EELEC = -485345.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 187634.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318171.5653 EKtot = 78116.2494 EPtot = -396287.8146 BOND = 1405.9167 ANGLE = 3819.2475 DIHED = 5374.8701 1-4 NB = 1743.8467 1-4 EEL = 24225.3625 VDWAALS = 52622.1188 EELEC = -485479.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 187635.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318171.8750 EKtot = 78362.5647 EPtot = -396534.4398 BOND = 1409.1100 ANGLE = 3725.0744 DIHED = 5355.8477 1-4 NB = 1777.7649 1-4 EEL = 24351.7344 VDWAALS = 51955.3548 EELEC = -485109.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 187636.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318172.9498 EKtot = 78127.0161 EPtot = -396299.9659 BOND = 1372.5441 ANGLE = 3739.2507 DIHED = 5379.4845 1-4 NB = 1787.9524 1-4 EEL = 24329.5879 VDWAALS = 52192.6880 EELEC = -485101.4735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 187637.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318171.6349 EKtot = 78003.6363 EPtot = -396175.2712 BOND = 1392.9104 ANGLE = 3696.8084 DIHED = 5352.9633 1-4 NB = 1801.5825 1-4 EEL = 24283.5292 VDWAALS = 52086.6461 EELEC = -484789.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 187638.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318172.2626 EKtot = 78029.1907 EPtot = -396201.4532 BOND = 1378.6911 ANGLE = 3737.9956 DIHED = 5355.9822 1-4 NB = 1787.4628 1-4 EEL = 24398.3292 VDWAALS = 51894.9460 EELEC = -484754.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 187639.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318173.2175 EKtot = 78241.4160 EPtot = -396414.6336 BOND = 1353.7986 ANGLE = 3729.2842 DIHED = 5389.5121 1-4 NB = 1801.9857 1-4 EEL = 24346.1308 VDWAALS = 51991.5160 EELEC = -485026.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 187640.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318172.4596 EKtot = 78297.3932 EPtot = -396469.8528 BOND = 1386.2730 ANGLE = 3682.7013 DIHED = 5379.9678 1-4 NB = 1788.2100 1-4 EEL = 24346.0363 VDWAALS = 52581.3583 EELEC = -485634.3996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 187641.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318173.2196 EKtot = 78296.8876 EPtot = -396470.1072 BOND = 1421.1532 ANGLE = 3699.4526 DIHED = 5341.8033 1-4 NB = 1795.3300 1-4 EEL = 24377.6618 VDWAALS = 52290.8371 EELEC = -485396.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 187642.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318170.1486 EKtot = 77824.0613 EPtot = -395994.2099 BOND = 1434.6359 ANGLE = 3694.5892 DIHED = 5383.8567 1-4 NB = 1784.6393 1-4 EEL = 24301.4827 VDWAALS = 52647.7942 EELEC = -485241.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 187643.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318172.1839 EKtot = 78246.9256 EPtot = -396419.1096 BOND = 1364.7427 ANGLE = 3670.7356 DIHED = 5398.8605 1-4 NB = 1787.9971 1-4 EEL = 24307.0144 VDWAALS = 52290.1641 EELEC = -485238.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 187644.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318173.7306 EKtot = 78292.6895 EPtot = -396466.4201 BOND = 1368.8477 ANGLE = 3698.8937 DIHED = 5392.3788 1-4 NB = 1789.2055 1-4 EEL = 24408.3707 VDWAALS = 52078.8726 EELEC = -485202.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 187645.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318172.4756 EKtot = 77768.6197 EPtot = -395941.0952 BOND = 1358.5596 ANGLE = 3669.8825 DIHED = 5402.4178 1-4 NB = 1774.9513 1-4 EEL = 24331.4295 VDWAALS = 52242.2655 EELEC = -484720.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 187646.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318172.9343 EKtot = 78256.0657 EPtot = -396429.0000 BOND = 1375.6302 ANGLE = 3706.7729 DIHED = 5412.6163 1-4 NB = 1774.6399 1-4 EEL = 24314.5666 VDWAALS = 52411.9536 EELEC = -485425.1796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 187647.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318174.3466 EKtot = 78228.4693 EPtot = -396402.8159 BOND = 1329.0425 ANGLE = 3640.5871 DIHED = 5372.0295 1-4 NB = 1791.0876 1-4 EEL = 24363.5427 VDWAALS = 52234.8697 EELEC = -485133.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 187648.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318171.6049 EKtot = 77954.1558 EPtot = -396125.7606 BOND = 1375.0048 ANGLE = 3737.8083 DIHED = 5392.1737 1-4 NB = 1763.0750 1-4 EEL = 24287.6138 VDWAALS = 52333.8931 EELEC = -485015.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 187649.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318173.1783 EKtot = 78129.2452 EPtot = -396302.4235 BOND = 1411.2649 ANGLE = 3661.0943 DIHED = 5378.1615 1-4 NB = 1761.4038 1-4 EEL = 24253.3252 VDWAALS = 52410.0093 EELEC = -485177.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 187650.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318170.3532 EKtot = 77870.8786 EPtot = -396041.2318 BOND = 1342.9635 ANGLE = 3779.1946 DIHED = 5402.3153 1-4 NB = 1803.5897 1-4 EEL = 24340.2362 VDWAALS = 51879.7840 EELEC = -484589.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 187651.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318173.5168 EKtot = 78397.5393 EPtot = -396571.0561 BOND = 1370.2449 ANGLE = 3712.9811 DIHED = 5420.7657 1-4 NB = 1781.4541 1-4 EEL = 24345.8833 VDWAALS = 52953.6361 EELEC = -486156.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4387E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 187652.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318172.8698 EKtot = 78094.1311 EPtot = -396267.0009 BOND = 1402.6633 ANGLE = 3692.1265 DIHED = 5385.2894 1-4 NB = 1772.2527 1-4 EEL = 24343.7732 VDWAALS = 52385.1508 EELEC = -485248.2567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 187653.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318173.3900 EKtot = 78454.4233 EPtot = -396627.8134 BOND = 1346.4398 ANGLE = 3600.5763 DIHED = 5387.5281 1-4 NB = 1785.6077 1-4 EEL = 24379.5345 VDWAALS = 52459.0925 EELEC = -485586.5923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 187654.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318171.4560 EKtot = 77934.2648 EPtot = -396105.7208 BOND = 1395.4594 ANGLE = 3698.7464 DIHED = 5412.8198 1-4 NB = 1768.9491 1-4 EEL = 24308.6208 VDWAALS = 52570.0355 EELEC = -485260.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 187655.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.0831 EKtot = 78118.5897 EPtot = -396290.6729 BOND = 1421.4510 ANGLE = 3742.8885 DIHED = 5371.4795 1-4 NB = 1763.5190 1-4 EEL = 24277.9651 VDWAALS = 52788.5025 EELEC = -485656.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 187656.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318173.2471 EKtot = 77986.8683 EPtot = -396160.1154 BOND = 1414.3506 ANGLE = 3637.0831 DIHED = 5353.7344 1-4 NB = 1819.3213 1-4 EEL = 24390.0577 VDWAALS = 52320.0386 EELEC = -485094.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 187657.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318173.8416 EKtot = 78139.7549 EPtot = -396313.5965 BOND = 1393.4008 ANGLE = 3666.8242 DIHED = 5380.1977 1-4 NB = 1793.7933 1-4 EEL = 24367.7338 VDWAALS = 52277.6886 EELEC = -485193.2348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 187658.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318171.8255 EKtot = 77845.4965 EPtot = -396017.3220 BOND = 1437.6032 ANGLE = 3680.3231 DIHED = 5371.8109 1-4 NB = 1779.7248 1-4 EEL = 24347.8115 VDWAALS = 52487.4067 EELEC = -485122.0022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 187659.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318172.3137 EKtot = 78289.8254 EPtot = -396462.1391 BOND = 1450.5051 ANGLE = 3703.8996 DIHED = 5394.1028 1-4 NB = 1765.0901 1-4 EEL = 24316.8473 VDWAALS = 52747.6732 EELEC = -485840.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 187660.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318171.7985 EKtot = 77693.0817 EPtot = -395864.8802 BOND = 1351.3078 ANGLE = 3708.3800 DIHED = 5387.1242 1-4 NB = 1803.1233 1-4 EEL = 24353.6125 VDWAALS = 52623.1373 EELEC = -485091.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 187661.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318173.6408 EKtot = 78324.6285 EPtot = -396498.2693 BOND = 1394.1307 ANGLE = 3696.1840 DIHED = 5387.9938 1-4 NB = 1780.0446 1-4 EEL = 24337.8637 VDWAALS = 52691.4635 EELEC = -485785.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 187662.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318172.6164 EKtot = 78025.3999 EPtot = -396198.0163 BOND = 1364.1106 ANGLE = 3645.1507 DIHED = 5430.4080 1-4 NB = 1787.0306 1-4 EEL = 24343.1643 VDWAALS = 52027.1240 EELEC = -484795.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 187663.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318171.4614 EKtot = 78246.5103 EPtot = -396417.9717 BOND = 1427.8188 ANGLE = 3700.3577 DIHED = 5420.9370 1-4 NB = 1744.7288 1-4 EEL = 24304.7159 VDWAALS = 52050.2488 EELEC = -485066.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 187664.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318172.2954 EKtot = 78158.3597 EPtot = -396330.6551 BOND = 1380.3588 ANGLE = 3665.5891 DIHED = 5381.5650 1-4 NB = 1776.9677 1-4 EEL = 24364.0256 VDWAALS = 52581.9526 EELEC = -485481.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 187665.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318173.2735 EKtot = 78217.1359 EPtot = -396390.4094 BOND = 1388.5176 ANGLE = 3678.4949 DIHED = 5357.0198 1-4 NB = 1786.5428 1-4 EEL = 24323.0220 VDWAALS = 52401.6390 EELEC = -485325.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 187666.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318173.2093 EKtot = 77909.6889 EPtot = -396082.8982 BOND = 1414.8363 ANGLE = 3724.0304 DIHED = 5421.9207 1-4 NB = 1776.1452 1-4 EEL = 24417.0255 VDWAALS = 52451.4875 EELEC = -485288.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 187667.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318174.3177 EKtot = 78429.0694 EPtot = -396603.3871 BOND = 1330.9592 ANGLE = 3680.8795 DIHED = 5341.1787 1-4 NB = 1802.2779 1-4 EEL = 24415.4732 VDWAALS = 52555.2383 EELEC = -485729.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 187668.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318170.4342 EKtot = 77898.1299 EPtot = -396068.5641 BOND = 1360.9238 ANGLE = 3741.6570 DIHED = 5378.2309 1-4 NB = 1784.0992 1-4 EEL = 24397.4419 VDWAALS = 53250.5779 EELEC = -485981.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 187669.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.6901 EKtot = 77982.7548 EPtot = -396156.4449 BOND = 1346.1470 ANGLE = 3685.5617 DIHED = 5406.5623 1-4 NB = 1776.8695 1-4 EEL = 24362.2739 VDWAALS = 52305.7031 EELEC = -485039.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 187670.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318170.7798 EKtot = 78078.2612 EPtot = -396249.0410 BOND = 1440.6607 ANGLE = 3690.1307 DIHED = 5405.6648 1-4 NB = 1737.7749 1-4 EEL = 24261.0971 VDWAALS = 53177.0898 EELEC = -485961.4590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 187671.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318172.6556 EKtot = 77956.4200 EPtot = -396129.0756 BOND = 1395.8172 ANGLE = 3644.1099 DIHED = 5445.2180 1-4 NB = 1770.0260 1-4 EEL = 24374.4712 VDWAALS = 52634.2985 EELEC = -485393.0164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 187672.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318170.3614 EKtot = 78156.4349 EPtot = -396326.7963 BOND = 1402.7560 ANGLE = 3734.8983 DIHED = 5385.4718 1-4 NB = 1779.2562 1-4 EEL = 24239.6437 VDWAALS = 52368.4200 EELEC = -485237.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 187673.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318171.7090 EKtot = 78057.5822 EPtot = -396229.2912 BOND = 1387.6036 ANGLE = 3730.4943 DIHED = 5422.5532 1-4 NB = 1762.7832 1-4 EEL = 24381.4019 VDWAALS = 52221.1416 EELEC = -485135.2690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 187674.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.0190 EKtot = 77981.8358 EPtot = -396154.8549 BOND = 1387.3255 ANGLE = 3773.3989 DIHED = 5368.4255 1-4 NB = 1772.2790 1-4 EEL = 24346.7282 VDWAALS = 52414.8275 EELEC = -485217.8395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 187675.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318171.2345 EKtot = 77849.5868 EPtot = -396020.8213 BOND = 1372.9104 ANGLE = 3710.9238 DIHED = 5389.7737 1-4 NB = 1772.6564 1-4 EEL = 24364.9150 VDWAALS = 52506.4239 EELEC = -485138.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 187676.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.8099 EKtot = 78118.3504 EPtot = -396291.1603 BOND = 1403.7978 ANGLE = 3722.9671 DIHED = 5379.8934 1-4 NB = 1792.4989 1-4 EEL = 24418.7113 VDWAALS = 52251.2287 EELEC = -485260.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 187677.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318172.1435 EKtot = 77980.4955 EPtot = -396152.6391 BOND = 1472.6352 ANGLE = 3685.7662 DIHED = 5417.2782 1-4 NB = 1783.0346 1-4 EEL = 24319.8640 VDWAALS = 52478.1970 EELEC = -485309.4143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 187678.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318172.4135 EKtot = 78123.1987 EPtot = -396295.6123 BOND = 1381.7347 ANGLE = 3761.6008 DIHED = 5415.9414 1-4 NB = 1789.0352 1-4 EEL = 24329.1310 VDWAALS = 52507.0480 EELEC = -485480.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 187679.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318174.7183 EKtot = 78143.9252 EPtot = -396318.6434 BOND = 1380.6670 ANGLE = 3728.1346 DIHED = 5418.3976 1-4 NB = 1791.2946 1-4 EEL = 24282.4874 VDWAALS = 52410.6343 EELEC = -485330.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 187680.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318172.5823 EKtot = 77891.2288 EPtot = -396063.8110 BOND = 1421.5157 ANGLE = 3662.6871 DIHED = 5414.4136 1-4 NB = 1784.3204 1-4 EEL = 24410.3307 VDWAALS = 52455.0988 EELEC = -485212.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 187681.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318172.9818 EKtot = 78411.1279 EPtot = -396584.1097 BOND = 1419.3075 ANGLE = 3724.4295 DIHED = 5375.7027 1-4 NB = 1792.3015 1-4 EEL = 24384.7475 VDWAALS = 52616.6526 EELEC = -485897.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 187682.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318171.6049 EKtot = 77934.3300 EPtot = -396105.9349 BOND = 1389.4611 ANGLE = 3776.7971 DIHED = 5420.7823 1-4 NB = 1781.9970 1-4 EEL = 24283.9958 VDWAALS = 51997.4824 EELEC = -484756.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 187683.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318172.4477 EKtot = 78197.0040 EPtot = -396369.4517 BOND = 1427.2691 ANGLE = 3771.8966 DIHED = 5413.8986 1-4 NB = 1801.6076 1-4 EEL = 24288.5278 VDWAALS = 52588.0042 EELEC = -485660.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 187684.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318173.3915 EKtot = 78284.8916 EPtot = -396458.2831 BOND = 1362.4345 ANGLE = 3743.8123 DIHED = 5388.2779 1-4 NB = 1809.5153 1-4 EEL = 24334.7023 VDWAALS = 52709.6284 EELEC = -485806.6539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 187685.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318173.1963 EKtot = 78149.4060 EPtot = -396322.6023 BOND = 1366.4408 ANGLE = 3737.7788 DIHED = 5435.3643 1-4 NB = 1816.2587 1-4 EEL = 24356.0477 VDWAALS = 52110.0352 EELEC = -485144.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 187686.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318173.2798 EKtot = 78181.4690 EPtot = -396354.7488 BOND = 1385.6732 ANGLE = 3734.4449 DIHED = 5423.4067 1-4 NB = 1838.7127 1-4 EEL = 24328.6431 VDWAALS = 52597.1045 EELEC = -485662.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 187687.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318173.5801 EKtot = 78420.1377 EPtot = -396593.7177 BOND = 1415.6826 ANGLE = 3649.7061 DIHED = 5410.1375 1-4 NB = 1787.5949 1-4 EEL = 24330.7747 VDWAALS = 52191.0938 EELEC = -485378.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 187688.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318171.9521 EKtot = 77949.4454 EPtot = -396121.3975 BOND = 1377.5601 ANGLE = 3732.7096 DIHED = 5362.8069 1-4 NB = 1796.1138 1-4 EEL = 24376.5229 VDWAALS = 52260.0985 EELEC = -485027.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 187689.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318172.4457 EKtot = 78384.7338 EPtot = -396557.1795 BOND = 1394.9105 ANGLE = 3687.4822 DIHED = 5405.1904 1-4 NB = 1795.0907 1-4 EEL = 24374.7872 VDWAALS = 52417.0283 EELEC = -485631.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 187690.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318171.2347 EKtot = 78204.7023 EPtot = -396375.9370 BOND = 1379.8971 ANGLE = 3752.9971 DIHED = 5378.7761 1-4 NB = 1802.7346 1-4 EEL = 24393.8147 VDWAALS = 52517.2033 EELEC = -485601.3600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 187691.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318171.4316 EKtot = 77870.4107 EPtot = -396041.8423 BOND = 1397.5480 ANGLE = 3725.2360 DIHED = 5428.4454 1-4 NB = 1787.4124 1-4 EEL = 24286.3978 VDWAALS = 52083.5213 EELEC = -484750.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 187692.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318171.6902 EKtot = 77829.1575 EPtot = -396000.8477 BOND = 1442.5754 ANGLE = 3649.3672 DIHED = 5399.8727 1-4 NB = 1766.3044 1-4 EEL = 24369.2329 VDWAALS = 52498.5532 EELEC = -485126.7535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 187693.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318172.9438 EKtot = 77958.6500 EPtot = -396131.5938 BOND = 1355.8759 ANGLE = 3678.2834 DIHED = 5390.8831 1-4 NB = 1789.4335 1-4 EEL = 24395.9356 VDWAALS = 52109.9909 EELEC = -484851.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 187694.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318171.9218 EKtot = 78131.7550 EPtot = -396303.6768 BOND = 1413.2245 ANGLE = 3705.0761 DIHED = 5427.0022 1-4 NB = 1775.4466 1-4 EEL = 24389.1040 VDWAALS = 52679.2210 EELEC = -485692.7512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 187695.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318173.7843 EKtot = 78167.4731 EPtot = -396341.2574 BOND = 1393.1532 ANGLE = 3703.4789 DIHED = 5377.5592 1-4 NB = 1803.0683 1-4 EEL = 24362.4894 VDWAALS = 52746.1091 EELEC = -485727.1154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 187696.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318173.5729 EKtot = 77833.4213 EPtot = -396006.9942 BOND = 1361.9409 ANGLE = 3680.4195 DIHED = 5395.0954 1-4 NB = 1825.2099 1-4 EEL = 24461.8439 VDWAALS = 52868.8947 EELEC = -485600.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 187697.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318171.6773 EKtot = 78142.7638 EPtot = -396314.4411 BOND = 1382.2758 ANGLE = 3674.5788 DIHED = 5403.1106 1-4 NB = 1780.0103 1-4 EEL = 24334.8809 VDWAALS = 52366.2986 EELEC = -485255.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 187698.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318172.5611 EKtot = 78041.9009 EPtot = -396214.4620 BOND = 1360.7058 ANGLE = 3707.0748 DIHED = 5368.7105 1-4 NB = 1827.9054 1-4 EEL = 24444.2851 VDWAALS = 52671.6022 EELEC = -485594.7457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7931E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 187699.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318174.4187 EKtot = 78164.2384 EPtot = -396338.6570 BOND = 1399.2403 ANGLE = 3696.2231 DIHED = 5381.8080 1-4 NB = 1830.1858 1-4 EEL = 24395.0954 VDWAALS = 52432.5994 EELEC = -485473.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 187700.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318171.9152 EKtot = 78253.5291 EPtot = -396425.4443 BOND = 1402.9094 ANGLE = 3686.5915 DIHED = 5438.1071 1-4 NB = 1765.6047 1-4 EEL = 24306.0170 VDWAALS = 52744.9203 EELEC = -485769.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 187701.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318173.2186 EKtot = 77977.6427 EPtot = -396150.8612 BOND = 1387.0033 ANGLE = 3678.7105 DIHED = 5424.9828 1-4 NB = 1802.7235 1-4 EEL = 24360.6608 VDWAALS = 52531.6012 EELEC = -485336.5433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 187702.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318171.7707 EKtot = 78100.2202 EPtot = -396271.9909 BOND = 1407.5180 ANGLE = 3687.0263 DIHED = 5357.4796 1-4 NB = 1784.9065 1-4 EEL = 24422.7120 VDWAALS = 52790.8897 EELEC = -485722.5230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 187703.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318171.1413 EKtot = 77905.7692 EPtot = -396076.9106 BOND = 1401.1108 ANGLE = 3744.8123 DIHED = 5388.6564 1-4 NB = 1787.0260 1-4 EEL = 24399.9654 VDWAALS = 52742.6682 EELEC = -485541.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 187704.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318174.4495 EKtot = 78303.4661 EPtot = -396477.9156 BOND = 1401.0743 ANGLE = 3634.3322 DIHED = 5416.6800 1-4 NB = 1785.7816 1-4 EEL = 24312.8763 VDWAALS = 52470.8868 EELEC = -485499.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 187705.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318172.0874 EKtot = 78168.3204 EPtot = -396340.4078 BOND = 1403.1115 ANGLE = 3754.4797 DIHED = 5405.7044 1-4 NB = 1810.2223 1-4 EEL = 24366.7290 VDWAALS = 51995.1085 EELEC = -485075.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 187706.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318172.8860 EKtot = 77976.0437 EPtot = -396148.9296 BOND = 1426.1478 ANGLE = 3629.2670 DIHED = 5361.0674 1-4 NB = 1805.3449 1-4 EEL = 24407.3464 VDWAALS = 52189.0645 EELEC = -484967.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 187707.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318171.9163 EKtot = 78221.1889 EPtot = -396393.1052 BOND = 1324.2508 ANGLE = 3681.8651 DIHED = 5425.5660 1-4 NB = 1787.2418 1-4 EEL = 24416.0572 VDWAALS = 52284.2761 EELEC = -485312.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 187708.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318173.0960 EKtot = 77978.6647 EPtot = -396151.7607 BOND = 1403.8265 ANGLE = 3691.6486 DIHED = 5393.3018 1-4 NB = 1767.8752 1-4 EEL = 24365.1856 VDWAALS = 52460.1428 EELEC = -485233.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 187709.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318171.0123 EKtot = 77922.2995 EPtot = -396093.3119 BOND = 1397.9717 ANGLE = 3737.4884 DIHED = 5430.6175 1-4 NB = 1783.3750 1-4 EEL = 24414.5292 VDWAALS = 52668.2678 EELEC = -485525.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 187710.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318171.1303 EKtot = 78127.2759 EPtot = -396298.4061 BOND = 1408.9317 ANGLE = 3685.1745 DIHED = 5415.8472 1-4 NB = 1784.6362 1-4 EEL = 24365.3846 VDWAALS = 52571.8870 EELEC = -485530.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 187711.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318171.0928 EKtot = 78041.9326 EPtot = -396213.0254 BOND = 1370.1582 ANGLE = 3692.5466 DIHED = 5374.2867 1-4 NB = 1799.2808 1-4 EEL = 24463.9934 VDWAALS = 52287.0360 EELEC = -485200.3270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 187712.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318172.7834 EKtot = 77918.4890 EPtot = -396091.2724 BOND = 1400.4545 ANGLE = 3667.1564 DIHED = 5387.2747 1-4 NB = 1783.3226 1-4 EEL = 24326.0939 VDWAALS = 52335.5961 EELEC = -484991.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 187713.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318172.1124 EKtot = 78000.8222 EPtot = -396172.9346 BOND = 1405.2461 ANGLE = 3667.8815 DIHED = 5375.1715 1-4 NB = 1800.7752 1-4 EEL = 24396.8665 VDWAALS = 52297.3793 EELEC = -485116.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 187714.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318173.2220 EKtot = 78128.7853 EPtot = -396302.0073 BOND = 1382.9940 ANGLE = 3656.0571 DIHED = 5383.2890 1-4 NB = 1813.7845 1-4 EEL = 24379.9541 VDWAALS = 52243.1159 EELEC = -485161.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 187715.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318173.4767 EKtot = 77897.0271 EPtot = -396070.5038 BOND = 1384.7995 ANGLE = 3692.5701 DIHED = 5390.4676 1-4 NB = 1786.8686 1-4 EEL = 24302.4085 VDWAALS = 52014.3615 EELEC = -484641.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 187716.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318172.4523 EKtot = 78431.9485 EPtot = -396604.4008 BOND = 1424.0209 ANGLE = 3671.4009 DIHED = 5384.2756 1-4 NB = 1791.0077 1-4 EEL = 24398.0690 VDWAALS = 52440.0439 EELEC = -485713.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 187717.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318170.1119 EKtot = 78058.6896 EPtot = -396228.8015 BOND = 1406.9337 ANGLE = 3708.8312 DIHED = 5382.2145 1-4 NB = 1766.3624 1-4 EEL = 24348.8110 VDWAALS = 52706.7970 EELEC = -485548.7512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 187718.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318171.6358 EKtot = 78312.3594 EPtot = -396483.9952 BOND = 1449.8969 ANGLE = 3638.5266 DIHED = 5394.6050 1-4 NB = 1786.1223 1-4 EEL = 24393.1940 VDWAALS = 52342.7197 EELEC = -485489.0597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 187719.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318172.5110 EKtot = 78234.6556 EPtot = -396407.1666 BOND = 1405.8697 ANGLE = 3663.4396 DIHED = 5405.2455 1-4 NB = 1804.3846 1-4 EEL = 24454.9928 VDWAALS = 52623.9887 EELEC = -485765.0874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 187720.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318172.6741 EKtot = 78086.7335 EPtot = -396259.4076 BOND = 1415.4984 ANGLE = 3693.8914 DIHED = 5426.8426 1-4 NB = 1776.8730 1-4 EEL = 24371.1363 VDWAALS = 51745.5533 EELEC = -484689.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 187721.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318173.1490 EKtot = 77893.3414 EPtot = -396066.4905 BOND = 1404.0904 ANGLE = 3690.5115 DIHED = 5416.7811 1-4 NB = 1802.9596 1-4 EEL = 24389.4361 VDWAALS = 51915.8755 EELEC = -484686.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 187722.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318174.3541 EKtot = 78186.5809 EPtot = -396360.9350 BOND = 1329.0397 ANGLE = 3649.2068 DIHED = 5424.2154 1-4 NB = 1777.2890 1-4 EEL = 24359.7338 VDWAALS = 52448.8216 EELEC = -485349.2413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 187723.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318174.4557 EKtot = 78215.1275 EPtot = -396389.5832 BOND = 1358.5641 ANGLE = 3645.5086 DIHED = 5425.7753 1-4 NB = 1809.2512 1-4 EEL = 24473.8862 VDWAALS = 52120.9521 EELEC = -485223.5207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 187724.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318173.3503 EKtot = 78123.2635 EPtot = -396296.6138 BOND = 1420.6465 ANGLE = 3602.9339 DIHED = 5396.1332 1-4 NB = 1810.2570 1-4 EEL = 24399.2316 VDWAALS = 52353.3274 EELEC = -485279.1433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 187725.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318173.4527 EKtot = 78064.8498 EPtot = -396238.3025 BOND = 1410.3634 ANGLE = 3728.9786 DIHED = 5404.8956 1-4 NB = 1802.1439 1-4 EEL = 24414.4357 VDWAALS = 52345.3714 EELEC = -485344.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 187726.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318174.0536 EKtot = 78138.4614 EPtot = -396312.5150 BOND = 1390.4756 ANGLE = 3713.9262 DIHED = 5415.5626 1-4 NB = 1803.0320 1-4 EEL = 24388.1342 VDWAALS = 52903.2881 EELEC = -485926.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 187727.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318172.3145 EKtot = 77903.1220 EPtot = -396075.4365 BOND = 1401.1580 ANGLE = 3751.3987 DIHED = 5431.4935 1-4 NB = 1814.2714 1-4 EEL = 24361.6810 VDWAALS = 53216.0056 EELEC = -486051.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 187728.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318173.2108 EKtot = 78218.3064 EPtot = -396391.5172 BOND = 1438.0217 ANGLE = 3756.0207 DIHED = 5432.2497 1-4 NB = 1775.8404 1-4 EEL = 24327.7405 VDWAALS = 52352.8699 EELEC = -485474.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 187729.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318172.6103 EKtot = 78093.4665 EPtot = -396266.0768 BOND = 1392.8380 ANGLE = 3703.8754 DIHED = 5444.7838 1-4 NB = 1830.6440 1-4 EEL = 24413.3710 VDWAALS = 52651.3373 EELEC = -485702.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 187730.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318173.9123 EKtot = 78152.5520 EPtot = -396326.4643 BOND = 1363.8766 ANGLE = 3707.2211 DIHED = 5415.7159 1-4 NB = 1779.1817 1-4 EEL = 24384.5094 VDWAALS = 52073.2869 EELEC = -485050.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 187731.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318173.5718 EKtot = 78421.2924 EPtot = -396594.8641 BOND = 1339.8936 ANGLE = 3667.2899 DIHED = 5380.6013 1-4 NB = 1807.8207 1-4 EEL = 24415.1566 VDWAALS = 52676.5225 EELEC = -485882.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 187732.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318172.1629 EKtot = 77789.7641 EPtot = -395961.9270 BOND = 1423.8103 ANGLE = 3713.0926 DIHED = 5464.8014 1-4 NB = 1790.9001 1-4 EEL = 24299.8201 VDWAALS = 51899.8201 EELEC = -484554.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 187733.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318174.9217 EKtot = 78103.6530 EPtot = -396278.5747 BOND = 1371.3538 ANGLE = 3682.2021 DIHED = 5406.5879 1-4 NB = 1792.2815 1-4 EEL = 24397.0525 VDWAALS = 52317.0746 EELEC = -485245.1271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 187734.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318175.0833 EKtot = 78427.8981 EPtot = -396602.9813 BOND = 1398.3560 ANGLE = 3643.6909 DIHED = 5404.8196 1-4 NB = 1776.6309 1-4 EEL = 24366.1434 VDWAALS = 52586.3457 EELEC = -485778.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 187735.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318173.0245 EKtot = 78194.2142 EPtot = -396367.2388 BOND = 1368.1049 ANGLE = 3727.9275 DIHED = 5420.6659 1-4 NB = 1770.5326 1-4 EEL = 24273.4711 VDWAALS = 52264.7616 EELEC = -485192.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 187736.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318171.2197 EKtot = 78185.3431 EPtot = -396356.5628 BOND = 1364.4162 ANGLE = 3696.5591 DIHED = 5409.7155 1-4 NB = 1778.3939 1-4 EEL = 24343.2660 VDWAALS = 52778.2316 EELEC = -485727.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 187737.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318171.8276 EKtot = 78180.4282 EPtot = -396352.2558 BOND = 1413.1620 ANGLE = 3681.6521 DIHED = 5379.4705 1-4 NB = 1785.1108 1-4 EEL = 24358.1791 VDWAALS = 51938.9772 EELEC = -484908.8075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 187738.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318171.6166 EKtot = 77937.3194 EPtot = -396108.9360 BOND = 1393.7095 ANGLE = 3714.6942 DIHED = 5356.0994 1-4 NB = 1798.7459 1-4 EEL = 24338.2772 VDWAALS = 52462.3907 EELEC = -485172.8528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 187739.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318172.8982 EKtot = 78252.3013 EPtot = -396425.1995 BOND = 1436.4519 ANGLE = 3673.5522 DIHED = 5389.4858 1-4 NB = 1763.0344 1-4 EEL = 24342.8846 VDWAALS = 52358.5083 EELEC = -485389.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 187740.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318173.5989 EKtot = 78078.7412 EPtot = -396252.3401 BOND = 1366.5035 ANGLE = 3683.4883 DIHED = 5399.7115 1-4 NB = 1801.3816 1-4 EEL = 24375.9936 VDWAALS = 52899.9099 EELEC = -485779.3285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 187741.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318172.5162 EKtot = 78162.1599 EPtot = -396334.6761 BOND = 1429.3807 ANGLE = 3669.4565 DIHED = 5379.1414 1-4 NB = 1794.0158 1-4 EEL = 24347.8189 VDWAALS = 52321.0490 EELEC = -485275.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9739E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 187742.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318172.7685 EKtot = 78039.3468 EPtot = -396212.1154 BOND = 1424.6656 ANGLE = 3704.0206 DIHED = 5414.5460 1-4 NB = 1738.7878 1-4 EEL = 24333.4024 VDWAALS = 52267.4539 EELEC = -485094.9917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 187743.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318172.6408 EKtot = 78230.6014 EPtot = -396403.2422 BOND = 1341.0243 ANGLE = 3732.3396 DIHED = 5398.0627 1-4 NB = 1797.5877 1-4 EEL = 24346.6195 VDWAALS = 51996.2365 EELEC = -485015.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 187744.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318173.0279 EKtot = 77800.1869 EPtot = -395973.2148 BOND = 1341.3179 ANGLE = 3705.9016 DIHED = 5389.7737 1-4 NB = 1843.7771 1-4 EEL = 24409.1159 VDWAALS = 52543.3476 EELEC = -485206.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 187745.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318174.6937 EKtot = 78369.2816 EPtot = -396543.9753 BOND = 1397.4473 ANGLE = 3634.8987 DIHED = 5419.5420 1-4 NB = 1790.2962 1-4 EEL = 24350.3610 VDWAALS = 52835.2193 EELEC = -485971.7399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 187746.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318171.5746 EKtot = 78143.3651 EPtot = -396314.9397 BOND = 1407.9528 ANGLE = 3709.9120 DIHED = 5378.1064 1-4 NB = 1787.4861 1-4 EEL = 24376.2266 VDWAALS = 52418.9141 EELEC = -485393.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5942E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 187747.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318173.2013 EKtot = 78304.4577 EPtot = -396477.6590 BOND = 1411.6953 ANGLE = 3684.1403 DIHED = 5362.2607 1-4 NB = 1787.1838 1-4 EEL = 24331.7313 VDWAALS = 52244.4201 EELEC = -485299.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 187748.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318174.0417 EKtot = 78184.8938 EPtot = -396358.9355 BOND = 1401.1653 ANGLE = 3580.4317 DIHED = 5438.7138 1-4 NB = 1771.5230 1-4 EEL = 24401.6516 VDWAALS = 52224.0684 EELEC = -485176.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 187749.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318172.0200 EKtot = 78111.1563 EPtot = -396283.1763 BOND = 1385.3235 ANGLE = 3648.4883 DIHED = 5374.6072 1-4 NB = 1795.9359 1-4 EEL = 24335.7215 VDWAALS = 52464.3715 EELEC = -485287.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 187750.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318171.7198 EKtot = 77989.0485 EPtot = -396160.7683 BOND = 1378.3747 ANGLE = 3681.5106 DIHED = 5391.2197 1-4 NB = 1795.1961 1-4 EEL = 24426.7671 VDWAALS = 52493.3261 EELEC = -485327.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 187751.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.1206 EKtot = 78060.9740 EPtot = -396234.0945 BOND = 1400.3615 ANGLE = 3638.9703 DIHED = 5392.2787 1-4 NB = 1800.0261 1-4 EEL = 24410.4145 VDWAALS = 52057.0616 EELEC = -484933.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 187752.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318173.4739 EKtot = 78358.7788 EPtot = -396532.2527 BOND = 1404.5803 ANGLE = 3610.0435 DIHED = 5384.2911 1-4 NB = 1751.5879 1-4 EEL = 24358.7948 VDWAALS = 52565.9036 EELEC = -485607.4539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 187753.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318172.2134 EKtot = 78021.6324 EPtot = -396193.8459 BOND = 1417.1041 ANGLE = 3640.5537 DIHED = 5367.7156 1-4 NB = 1794.8841 1-4 EEL = 24391.9139 VDWAALS = 52125.5758 EELEC = -484931.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 187754.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318172.2471 EKtot = 78069.8899 EPtot = -396242.1370 BOND = 1318.0371 ANGLE = 3704.4061 DIHED = 5406.7448 1-4 NB = 1802.9358 1-4 EEL = 24340.7004 VDWAALS = 51982.3106 EELEC = -484797.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 187755.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318171.5675 EKtot = 77864.7468 EPtot = -396036.3143 BOND = 1362.9631 ANGLE = 3684.6602 DIHED = 5400.9943 1-4 NB = 1775.7941 1-4 EEL = 24292.0128 VDWAALS = 52677.0413 EELEC = -485229.7802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 187756.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318171.5868 EKtot = 78275.4994 EPtot = -396447.0861 BOND = 1386.8081 ANGLE = 3669.7736 DIHED = 5375.9151 1-4 NB = 1783.3038 1-4 EEL = 24330.6477 VDWAALS = 52106.7253 EELEC = -485100.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 187757.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318173.2991 EKtot = 78150.5162 EPtot = -396323.8153 BOND = 1355.5045 ANGLE = 3621.2313 DIHED = 5390.2434 1-4 NB = 1804.5425 1-4 EEL = 24398.1283 VDWAALS = 52570.7667 EELEC = -485464.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2272E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 187758.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318172.6248 EKtot = 78278.3627 EPtot = -396450.9875 BOND = 1413.5427 ANGLE = 3719.9298 DIHED = 5393.1513 1-4 NB = 1769.7328 1-4 EEL = 24336.9296 VDWAALS = 52215.8906 EELEC = -485300.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 187759.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318172.6908 EKtot = 77951.6111 EPtot = -396124.3019 BOND = 1374.6851 ANGLE = 3700.2688 DIHED = 5359.2966 1-4 NB = 1799.0335 1-4 EEL = 24298.7548 VDWAALS = 52202.6338 EELEC = -484858.9747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 187760.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318172.3394 EKtot = 77853.1659 EPtot = -396025.5053 BOND = 1363.9035 ANGLE = 3700.7884 DIHED = 5386.5393 1-4 NB = 1757.6919 1-4 EEL = 24322.7908 VDWAALS = 52464.5398 EELEC = -485021.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 187761.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318172.4568 EKtot = 78270.5343 EPtot = -396442.9911 BOND = 1363.6146 ANGLE = 3615.3436 DIHED = 5433.0532 1-4 NB = 1800.2788 1-4 EEL = 24426.7307 VDWAALS = 52358.6193 EELEC = -485440.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 187762.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318171.2942 EKtot = 77748.4429 EPtot = -395919.7370 BOND = 1367.2188 ANGLE = 3682.9792 DIHED = 5399.0201 1-4 NB = 1796.1549 1-4 EEL = 24367.6085 VDWAALS = 51949.9486 EELEC = -484482.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 187763.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318171.0745 EKtot = 78298.8365 EPtot = -396469.9110 BOND = 1364.7381 ANGLE = 3714.7385 DIHED = 5394.1614 1-4 NB = 1784.2678 1-4 EEL = 24389.9631 VDWAALS = 51996.1800 EELEC = -485113.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 187764.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318171.8053 EKtot = 78231.5047 EPtot = -396403.3100 BOND = 1348.7110 ANGLE = 3674.9794 DIHED = 5428.7858 1-4 NB = 1817.0638 1-4 EEL = 24365.2120 VDWAALS = 52834.0795 EELEC = -485872.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 187765.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.2695 EKtot = 78061.1440 EPtot = -396234.4135 BOND = 1385.7327 ANGLE = 3599.9596 DIHED = 5366.1939 1-4 NB = 1777.8278 1-4 EEL = 24358.7164 VDWAALS = 52522.7701 EELEC = -485245.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 187766.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318171.1492 EKtot = 77918.7045 EPtot = -396089.8537 BOND = 1380.2839 ANGLE = 3649.5413 DIHED = 5367.9931 1-4 NB = 1809.6559 1-4 EEL = 24398.5394 VDWAALS = 52579.2854 EELEC = -485275.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 187767.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318171.3337 EKtot = 78031.9598 EPtot = -396203.2935 BOND = 1367.2268 ANGLE = 3661.5489 DIHED = 5373.4240 1-4 NB = 1799.3793 1-4 EEL = 24417.1173 VDWAALS = 52688.6747 EELEC = -485510.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 187768.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318172.2140 EKtot = 78331.7858 EPtot = -396503.9998 BOND = 1347.1030 ANGLE = 3653.3770 DIHED = 5420.1467 1-4 NB = 1788.2327 1-4 EEL = 24350.2773 VDWAALS = 52947.4537 EELEC = -486010.5903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 187769.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318170.9552 EKtot = 77954.5772 EPtot = -396125.5324 BOND = 1390.6944 ANGLE = 3704.4730 DIHED = 5352.1786 1-4 NB = 1788.4008 1-4 EEL = 24345.7414 VDWAALS = 52755.4750 EELEC = -485462.4957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 187770.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318171.4239 EKtot = 78204.3459 EPtot = -396375.7698 BOND = 1380.6684 ANGLE = 3742.4251 DIHED = 5364.6094 1-4 NB = 1776.6091 1-4 EEL = 24369.1101 VDWAALS = 53043.7657 EELEC = -486052.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 187771.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318172.0187 EKtot = 77884.1191 EPtot = -396056.1378 BOND = 1351.5370 ANGLE = 3725.0327 DIHED = 5396.0056 1-4 NB = 1799.4039 1-4 EEL = 24359.0447 VDWAALS = 52247.7495 EELEC = -484934.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 187772.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.4149 EKtot = 77994.1769 EPtot = -396166.5917 BOND = 1371.3065 ANGLE = 3646.0388 DIHED = 5429.7943 1-4 NB = 1798.2315 1-4 EEL = 24421.5352 VDWAALS = 52498.1987 EELEC = -485331.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 187773.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318173.4535 EKtot = 78132.1454 EPtot = -396305.5989 BOND = 1344.0693 ANGLE = 3621.7537 DIHED = 5437.7368 1-4 NB = 1800.5662 1-4 EEL = 24352.9385 VDWAALS = 52196.4585 EELEC = -485059.1219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 187774.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318172.9920 EKtot = 77964.1303 EPtot = -396137.1223 BOND = 1355.2181 ANGLE = 3648.0923 DIHED = 5384.2114 1-4 NB = 1801.0172 1-4 EEL = 24392.9731 VDWAALS = 51734.6181 EELEC = -484453.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 187775.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -318171.9847 EKtot = 77659.2951 EPtot = -395831.2798 BOND = 1331.4161 ANGLE = 3686.8297 DIHED = 5353.0483 1-4 NB = 1782.3167 1-4 EEL = 24416.9974 VDWAALS = 51845.4087 EELEC = -484247.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 187776.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318171.3083 EKtot = 78259.5162 EPtot = -396430.8245 BOND = 1382.0700 ANGLE = 3646.2767 DIHED = 5377.4101 1-4 NB = 1799.4550 1-4 EEL = 24343.6528 VDWAALS = 52243.3059 EELEC = -485222.9950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 187777.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318172.1167 EKtot = 78145.1170 EPtot = -396317.2337 BOND = 1373.3577 ANGLE = 3660.7044 DIHED = 5395.1406 1-4 NB = 1800.5989 1-4 EEL = 24397.0895 VDWAALS = 51988.2333 EELEC = -484932.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 187778.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318171.6645 EKtot = 77811.8204 EPtot = -395983.4849 BOND = 1401.6113 ANGLE = 3664.3064 DIHED = 5409.4521 1-4 NB = 1770.8851 1-4 EEL = 24334.0142 VDWAALS = 53114.6319 EELEC = -485678.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 187779.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318171.7973 EKtot = 78184.8088 EPtot = -396356.6061 BOND = 1374.8274 ANGLE = 3669.7652 DIHED = 5396.4365 1-4 NB = 1780.1794 1-4 EEL = 24364.8404 VDWAALS = 52879.0662 EELEC = -485821.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 187780.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318173.4042 EKtot = 78085.8038 EPtot = -396259.2080 BOND = 1382.9971 ANGLE = 3707.0392 DIHED = 5340.0504 1-4 NB = 1805.0155 1-4 EEL = 24328.2539 VDWAALS = 52136.3961 EELEC = -484958.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 187781.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318173.5485 EKtot = 77958.6351 EPtot = -396132.1836 BOND = 1359.4614 ANGLE = 3609.5794 DIHED = 5432.3672 1-4 NB = 1818.4032 1-4 EEL = 24338.3919 VDWAALS = 52086.8416 EELEC = -484777.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 187782.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318172.3795 EKtot = 78312.4632 EPtot = -396484.8427 BOND = 1393.7087 ANGLE = 3637.5421 DIHED = 5378.4565 1-4 NB = 1815.4257 1-4 EEL = 24343.8607 VDWAALS = 52402.0467 EELEC = -485455.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 187783.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318170.7680 EKtot = 78104.1196 EPtot = -396274.8876 BOND = 1353.1883 ANGLE = 3733.4062 DIHED = 5376.8902 1-4 NB = 1792.1648 1-4 EEL = 24398.3374 VDWAALS = 52184.5921 EELEC = -485113.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 187784.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318173.4405 EKtot = 77952.4865 EPtot = -396125.9270 BOND = 1388.2605 ANGLE = 3637.2997 DIHED = 5389.0798 1-4 NB = 1800.8672 1-4 EEL = 24410.2189 VDWAALS = 52406.1458 EELEC = -485157.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 187785.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.2231 EKtot = 78015.2738 EPtot = -396187.4970 BOND = 1325.7488 ANGLE = 3715.6699 DIHED = 5369.6218 1-4 NB = 1795.7933 1-4 EEL = 24342.1730 VDWAALS = 52534.8919 EELEC = -485271.3958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 187786.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318171.9620 EKtot = 77996.4214 EPtot = -396168.3833 BOND = 1371.5553 ANGLE = 3697.3418 DIHED = 5395.4824 1-4 NB = 1784.2864 1-4 EEL = 24327.9113 VDWAALS = 52348.9835 EELEC = -485093.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 187787.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318173.2395 EKtot = 78044.5447 EPtot = -396217.7842 BOND = 1434.0033 ANGLE = 3748.3022 DIHED = 5393.8104 1-4 NB = 1766.4620 1-4 EEL = 24257.0512 VDWAALS = 52222.5527 EELEC = -485039.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 187788.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318171.8176 EKtot = 78214.6949 EPtot = -396386.5126 BOND = 1421.4685 ANGLE = 3737.8733 DIHED = 5391.3005 1-4 NB = 1793.9627 1-4 EEL = 24259.0982 VDWAALS = 51959.1013 EELEC = -484949.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 187789.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318173.5185 EKtot = 78253.5961 EPtot = -396427.1146 BOND = 1390.2523 ANGLE = 3648.3816 DIHED = 5424.6395 1-4 NB = 1785.6460 1-4 EEL = 24417.2605 VDWAALS = 52533.3956 EELEC = -485626.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 187790.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318173.8647 EKtot = 78283.9730 EPtot = -396457.8376 BOND = 1400.9169 ANGLE = 3697.3410 DIHED = 5418.4056 1-4 NB = 1798.7573 1-4 EEL = 24372.6320 VDWAALS = 52299.2038 EELEC = -485445.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 187791.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318172.9992 EKtot = 78094.8693 EPtot = -396267.8685 BOND = 1408.9881 ANGLE = 3764.8428 DIHED = 5407.0552 1-4 NB = 1810.5875 1-4 EEL = 24351.8753 VDWAALS = 52544.8478 EELEC = -485556.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 187792.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318172.3797 EKtot = 77762.8099 EPtot = -395935.1896 BOND = 1380.8477 ANGLE = 3777.2641 DIHED = 5405.0143 1-4 NB = 1812.4154 1-4 EEL = 24370.4685 VDWAALS = 52379.9827 EELEC = -485061.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 187793.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318172.1230 EKtot = 78079.5993 EPtot = -396251.7222 BOND = 1446.8574 ANGLE = 3700.7746 DIHED = 5391.6965 1-4 NB = 1762.4562 1-4 EEL = 24315.2512 VDWAALS = 52738.9558 EELEC = -485607.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 187794.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318173.2857 EKtot = 78042.3531 EPtot = -396215.6387 BOND = 1387.2531 ANGLE = 3788.8319 DIHED = 5391.7320 1-4 NB = 1798.1527 1-4 EEL = 24306.3053 VDWAALS = 52347.2905 EELEC = -485235.2042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 187795.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318174.8031 EKtot = 78125.5582 EPtot = -396300.3614 BOND = 1423.3207 ANGLE = 3708.8972 DIHED = 5430.0673 1-4 NB = 1791.3034 1-4 EEL = 24320.0481 VDWAALS = 52555.9563 EELEC = -485529.9544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 187796.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318173.0707 EKtot = 78165.8071 EPtot = -396338.8778 BOND = 1484.1465 ANGLE = 3691.1471 DIHED = 5372.2342 1-4 NB = 1790.0778 1-4 EEL = 24400.0121 VDWAALS = 52230.5056 EELEC = -485307.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 187797.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318172.3314 EKtot = 78057.4518 EPtot = -396229.7831 BOND = 1401.6140 ANGLE = 3711.8342 DIHED = 5395.2968 1-4 NB = 1789.3194 1-4 EEL = 24359.4201 VDWAALS = 52906.4118 EELEC = -485793.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 187798.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318172.2391 EKtot = 77856.9881 EPtot = -396029.2272 BOND = 1376.9460 ANGLE = 3786.1370 DIHED = 5356.0236 1-4 NB = 1809.4968 1-4 EEL = 24363.6048 VDWAALS = 52725.1971 EELEC = -485446.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 187799.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318172.4249 EKtot = 78226.1709 EPtot = -396398.5958 BOND = 1404.4290 ANGLE = 3732.3590 DIHED = 5399.9628 1-4 NB = 1782.7844 1-4 EEL = 24310.3953 VDWAALS = 53125.4254 EELEC = -486153.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 187800.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318172.2944 EKtot = 78193.0703 EPtot = -396365.3647 BOND = 1409.7431 ANGLE = 3792.3072 DIHED = 5365.1097 1-4 NB = 1774.7614 1-4 EEL = 24299.6500 VDWAALS = 52601.6621 EELEC = -485608.5982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 187800.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318172.8685 EKtot = 78087.7112 EPtot = -396260.5797 BOND = 1389.4507 ANGLE = 3695.4844 DIHED = 5388.3364 1-4 NB = 1787.6044 1-4 EEL = 24331.5530 VDWAALS = 52432.9084 EELEC = -485285.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7731E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 187800.000 TEMP(K) = 0.66 PRESS = 0.0 Etot = 0.9931 EKtot = 171.6385 EPtot = 171.9398 BOND = 29.5935 ANGLE = 45.0455 DIHED = 25.1489 1-4 NB = 18.3683 1-4 EEL = 44.0595 VDWAALS = 310.4199 EELEC = 374.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0848 Ewald error estimate: 0.4445E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9011.67 30.47 | Nonbond 19814.33 66.99 | Bond 4.07 0.01 | Angle 29.52 0.10 | Dihedral 120.95 0.41 | Shake 169.73 0.57 | RunMD 426.30 1.44 | Other 1.19 0.00 | ------------------------------ | Total 29577.76 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 896.24 3.03 | Build List 920.15 3.11 | --------------------------------- | Total 1816.39 6.14 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11382.68 38.48 | Exclude Masked 259.40 0.88 | Other 1232.45 4.17 | --------------------------------- | Total 12874.53 43.53 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 342.65 1.16 | Grid Charges 275.64 0.93 | Scalar Sum 1304.95 4.41 | Gradient Sum 458.23 1.55 | FFT 2685.83 9.08 | --------------------------------- | Total 5067.31 17.13 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.75 0.16 | Image Reassign 8.80 0.03 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 55.59 0.19 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 31161.56 seconds | Master Total CPU time: 31162.56 seconds 8.66 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31242 seconds | Master Total wall time: 31243 seconds 8.68 hours