------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/23/2009 at 07:38:48 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod388.out | INPCRD: 123_1SVT_chainA_apo_prod387.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod388.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod388.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 =380800.000 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) = 380801.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -317998.5300 EKtot = 78502.3494 EPtot = -396500.8794 BOND = 1355.0844 ANGLE = 3713.3159 DIHED = 5337.1875 1-4 NB = 1783.9776 1-4 EEL = 24379.7935 VDWAALS = 52798.0219 EELEC = -485868.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 380802.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317996.3315 EKtot = 78089.3486 EPtot = -396085.6801 BOND = 1389.8511 ANGLE = 3712.4395 DIHED = 5389.3278 1-4 NB = 1799.0196 1-4 EEL = 24433.2716 VDWAALS = 52104.8856 EELEC = -484914.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 380803.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -317995.4825 EKtot = 78002.3955 EPtot = -395997.8780 BOND = 1407.1279 ANGLE = 3744.9034 DIHED = 5386.9775 1-4 NB = 1779.5878 1-4 EEL = 24367.6430 VDWAALS = 52652.5720 EELEC = -485336.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 380804.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317997.4945 EKtot = 78065.5509 EPtot = -396063.0454 BOND = 1383.2921 ANGLE = 3718.1898 DIHED = 5389.9365 1-4 NB = 1791.1283 1-4 EEL = 24426.4762 VDWAALS = 52340.5989 EELEC = -485112.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 380805.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317996.8884 EKtot = 78162.2608 EPtot = -396159.1493 BOND = 1394.9882 ANGLE = 3705.1520 DIHED = 5404.3229 1-4 NB = 1820.7706 1-4 EEL = 24342.3900 VDWAALS = 52482.5155 EELEC = -485309.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 380806.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317997.5279 EKtot = 78262.7691 EPtot = -396260.2971 BOND = 1370.6271 ANGLE = 3687.6955 DIHED = 5388.7624 1-4 NB = 1797.5173 1-4 EEL = 24449.7827 VDWAALS = 52230.7765 EELEC = -485185.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 380807.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -317998.1732 EKtot = 77957.8870 EPtot = -395956.0602 BOND = 1356.4785 ANGLE = 3757.3143 DIHED = 5339.0278 1-4 NB = 1823.0389 1-4 EEL = 24414.7232 VDWAALS = 52327.3187 EELEC = -484973.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 380808.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317998.8188 EKtot = 78248.6796 EPtot = -396247.4985 BOND = 1334.8753 ANGLE = 3724.1207 DIHED = 5401.0266 1-4 NB = 1794.1534 1-4 EEL = 24426.4921 VDWAALS = 52334.4041 EELEC = -485262.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7573E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 380809.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -317997.0862 EKtot = 77800.7612 EPtot = -395797.8474 BOND = 1432.8057 ANGLE = 3623.3727 DIHED = 5411.5260 1-4 NB = 1802.3166 1-4 EEL = 24415.7085 VDWAALS = 52433.2527 EELEC = -484916.8296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 380810.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317997.8109 EKtot = 78037.5382 EPtot = -396035.3491 BOND = 1421.7322 ANGLE = 3692.6702 DIHED = 5394.1621 1-4 NB = 1772.3577 1-4 EEL = 24274.0783 VDWAALS = 51963.4579 EELEC = -484553.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 380811.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317997.0199 EKtot = 78439.3937 EPtot = -396436.4136 BOND = 1420.9395 ANGLE = 3687.3518 DIHED = 5419.7334 1-4 NB = 1776.7858 1-4 EEL = 24353.8852 VDWAALS = 52457.8131 EELEC = -485552.9224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 380812.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317996.9422 EKtot = 77969.7809 EPtot = -395966.7232 BOND = 1343.6651 ANGLE = 3699.8347 DIHED = 5400.9417 1-4 NB = 1789.3490 1-4 EEL = 24417.9867 VDWAALS = 52378.5379 EELEC = -484997.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 380813.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -317997.1736 EKtot = 78420.3611 EPtot = -396417.5346 BOND = 1379.9224 ANGLE = 3644.0070 DIHED = 5397.2123 1-4 NB = 1810.1395 1-4 EEL = 24445.1080 VDWAALS = 52481.4822 EELEC = -485575.4061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 380814.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -317998.2676 EKtot = 78335.0445 EPtot = -396333.3121 BOND = 1396.2856 ANGLE = 3747.1879 DIHED = 5397.5125 1-4 NB = 1786.8014 1-4 EEL = 24356.7214 VDWAALS = 52696.0096 EELEC = -485713.8304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 380815.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -317999.0547 EKtot = 78208.3450 EPtot = -396207.3998 BOND = 1363.9961 ANGLE = 3651.3266 DIHED = 5339.1624 1-4 NB = 1834.0695 1-4 EEL = 24396.9614 VDWAALS = 52941.3916 EELEC = -485734.3074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 380816.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317996.1539 EKtot = 78086.4052 EPtot = -396082.5592 BOND = 1431.2761 ANGLE = 3725.1850 DIHED = 5344.4840 1-4 NB = 1786.0054 1-4 EEL = 24397.6142 VDWAALS = 52697.6229 EELEC = -485464.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 380817.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317995.9975 EKtot = 78067.5853 EPtot = -396063.5828 BOND = 1429.9636 ANGLE = 3818.3058 DIHED = 5399.4104 1-4 NB = 1780.9370 1-4 EEL = 24348.5916 VDWAALS = 52319.7218 EELEC = -485160.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 380818.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317998.2917 EKtot = 78183.4440 EPtot = -396181.7358 BOND = 1387.5900 ANGLE = 3694.5398 DIHED = 5426.7987 1-4 NB = 1768.0830 1-4 EEL = 24311.4625 VDWAALS = 52657.6058 EELEC = -485427.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 380819.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317997.2023 EKtot = 78191.3514 EPtot = -396188.5537 BOND = 1393.0341 ANGLE = 3735.1564 DIHED = 5429.4948 1-4 NB = 1814.4007 1-4 EEL = 24331.4420 VDWAALS = 52399.5076 EELEC = -485291.5893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 380820.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -317998.7868 EKtot = 78527.6426 EPtot = -396526.4293 BOND = 1398.3408 ANGLE = 3702.3286 DIHED = 5375.3459 1-4 NB = 1788.0826 1-4 EEL = 24477.7110 VDWAALS = 52668.8121 EELEC = -485937.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 380821.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317995.9334 EKtot = 78218.0568 EPtot = -396213.9902 BOND = 1410.7348 ANGLE = 3714.9497 DIHED = 5394.8118 1-4 NB = 1818.4631 1-4 EEL = 24367.1231 VDWAALS = 52702.1225 EELEC = -485622.1952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 380822.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -317998.6992 EKtot = 78402.1540 EPtot = -396400.8532 BOND = 1365.2809 ANGLE = 3695.9639 DIHED = 5377.5752 1-4 NB = 1790.4934 1-4 EEL = 24424.7138 VDWAALS = 52151.9407 EELEC = -485206.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 380823.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317994.5758 EKtot = 78183.7213 EPtot = -396178.2971 BOND = 1420.8570 ANGLE = 3776.2738 DIHED = 5359.7579 1-4 NB = 1801.2096 1-4 EEL = 24342.5350 VDWAALS = 52377.4310 EELEC = -485256.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 380824.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317997.6466 EKtot = 78277.2224 EPtot = -396274.8691 BOND = 1393.0271 ANGLE = 3688.6804 DIHED = 5398.2332 1-4 NB = 1771.5152 1-4 EEL = 24349.4683 VDWAALS = 52988.0587 EELEC = -485863.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 380825.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -317998.9776 EKtot = 78426.1373 EPtot = -396425.1148 BOND = 1379.6655 ANGLE = 3661.6950 DIHED = 5442.2224 1-4 NB = 1830.9700 1-4 EEL = 24382.7112 VDWAALS = 52367.3987 EELEC = -485489.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 380826.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317998.6434 EKtot = 78128.3169 EPtot = -396126.9603 BOND = 1354.4295 ANGLE = 3655.7665 DIHED = 5391.8966 1-4 NB = 1805.9618 1-4 EEL = 24411.5462 VDWAALS = 53088.3152 EELEC = -485834.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 380827.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -317999.5127 EKtot = 78501.6447 EPtot = -396501.1575 BOND = 1387.9605 ANGLE = 3743.0347 DIHED = 5411.1207 1-4 NB = 1779.5881 1-4 EEL = 24366.8897 VDWAALS = 52477.5964 EELEC = -485667.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 380828.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -317996.1462 EKtot = 77639.5389 EPtot = -395635.6851 BOND = 1408.3840 ANGLE = 3760.7173 DIHED = 5362.1884 1-4 NB = 1788.1579 1-4 EEL = 24415.5158 VDWAALS = 52555.2718 EELEC = -484925.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 380829.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317997.1929 EKtot = 78005.2360 EPtot = -396002.4289 BOND = 1361.7610 ANGLE = 3671.5871 DIHED = 5396.1214 1-4 NB = 1774.5035 1-4 EEL = 24414.9489 VDWAALS = 51804.3215 EELEC = -484425.6725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 380830.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317996.7224 EKtot = 77889.1206 EPtot = -395885.8430 BOND = 1448.0865 ANGLE = 3695.5420 DIHED = 5388.5520 1-4 NB = 1785.9390 1-4 EEL = 24422.7645 VDWAALS = 52737.6639 EELEC = -485364.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 380831.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317997.8197 EKtot = 78144.7383 EPtot = -396142.5580 BOND = 1451.0463 ANGLE = 3686.5159 DIHED = 5347.0362 1-4 NB = 1790.9294 1-4 EEL = 24389.4902 VDWAALS = 52480.9816 EELEC = -485288.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 380832.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317998.1709 EKtot = 78081.1477 EPtot = -396079.3186 BOND = 1364.2372 ANGLE = 3796.0582 DIHED = 5398.7141 1-4 NB = 1820.8260 1-4 EEL = 24419.8715 VDWAALS = 52342.3098 EELEC = -485221.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 380833.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317998.2011 EKtot = 78120.4426 EPtot = -396118.6437 BOND = 1409.2075 ANGLE = 3733.3775 DIHED = 5396.9432 1-4 NB = 1820.4182 1-4 EEL = 24449.4576 VDWAALS = 52632.5920 EELEC = -485560.6396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 380834.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317998.1438 EKtot = 78215.0268 EPtot = -396213.1706 BOND = 1379.7603 ANGLE = 3676.7281 DIHED = 5384.5759 1-4 NB = 1782.5509 1-4 EEL = 24396.8028 VDWAALS = 52390.6911 EELEC = -485224.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 380835.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317997.0704 EKtot = 77913.4121 EPtot = -395910.4825 BOND = 1470.9311 ANGLE = 3731.6437 DIHED = 5412.7525 1-4 NB = 1767.7953 1-4 EEL = 24404.4277 VDWAALS = 52335.8724 EELEC = -485033.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 380836.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317998.3767 EKtot = 78185.6409 EPtot = -396184.0176 BOND = 1377.0773 ANGLE = 3746.1248 DIHED = 5374.0733 1-4 NB = 1795.3880 1-4 EEL = 24460.5872 VDWAALS = 53015.2995 EELEC = -485952.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 380837.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317997.2393 EKtot = 78076.2055 EPtot = -396073.4448 BOND = 1364.8102 ANGLE = 3742.7409 DIHED = 5360.4585 1-4 NB = 1791.5769 1-4 EEL = 24437.2414 VDWAALS = 52780.0708 EELEC = -485550.3435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 380838.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317996.9193 EKtot = 78160.7410 EPtot = -396157.6603 BOND = 1404.8228 ANGLE = 3756.8727 DIHED = 5373.1654 1-4 NB = 1783.6711 1-4 EEL = 24341.9053 VDWAALS = 52399.3733 EELEC = -485217.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 380839.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317998.0237 EKtot = 78224.8016 EPtot = -396222.8253 BOND = 1413.4493 ANGLE = 3730.1694 DIHED = 5403.2696 1-4 NB = 1773.5772 1-4 EEL = 24388.8628 VDWAALS = 52355.5843 EELEC = -485287.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 380840.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317998.1149 EKtot = 78229.2574 EPtot = -396227.3723 BOND = 1426.9653 ANGLE = 3645.8214 DIHED = 5441.4100 1-4 NB = 1794.0945 1-4 EEL = 24420.7080 VDWAALS = 52068.8144 EELEC = -485025.1859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 380841.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317998.7407 EKtot = 78247.0639 EPtot = -396245.8046 BOND = 1399.4161 ANGLE = 3665.9116 DIHED = 5359.6086 1-4 NB = 1804.4037 1-4 EEL = 24409.3403 VDWAALS = 52651.8069 EELEC = -485536.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 380842.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317997.4273 EKtot = 78196.7888 EPtot = -396194.2160 BOND = 1381.9041 ANGLE = 3745.1308 DIHED = 5444.8900 1-4 NB = 1782.4726 1-4 EEL = 24424.9862 VDWAALS = 52488.0086 EELEC = -485461.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 380843.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317997.0353 EKtot = 78211.7623 EPtot = -396208.7975 BOND = 1451.4835 ANGLE = 3695.0748 DIHED = 5387.1528 1-4 NB = 1791.6582 1-4 EEL = 24355.3606 VDWAALS = 52071.0615 EELEC = -484960.5891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 380844.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -317995.4713 EKtot = 77852.8898 EPtot = -395848.3611 BOND = 1500.2574 ANGLE = 3710.2115 DIHED = 5408.0460 1-4 NB = 1789.9532 1-4 EEL = 24366.9719 VDWAALS = 52911.6569 EELEC = -485535.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 380845.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317997.4513 EKtot = 78020.6219 EPtot = -396018.0733 BOND = 1388.5440 ANGLE = 3661.0566 DIHED = 5423.9094 1-4 NB = 1809.0664 1-4 EEL = 24328.3776 VDWAALS = 52251.2566 EELEC = -484880.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 380846.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.6367 EKtot = 78101.5277 EPtot = -396099.1643 BOND = 1434.2971 ANGLE = 3645.2488 DIHED = 5361.3379 1-4 NB = 1799.2066 1-4 EEL = 24468.2567 VDWAALS = 52538.0723 EELEC = -485345.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 380847.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -317997.3916 EKtot = 77968.3630 EPtot = -395965.7546 BOND = 1433.6273 ANGLE = 3682.2107 DIHED = 5370.3498 1-4 NB = 1780.1309 1-4 EEL = 24404.5846 VDWAALS = 52114.0361 EELEC = -484750.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 380848.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317997.8205 EKtot = 78200.3721 EPtot = -396198.1926 BOND = 1395.5781 ANGLE = 3693.6137 DIHED = 5397.0149 1-4 NB = 1819.5321 1-4 EEL = 24411.8798 VDWAALS = 52739.1042 EELEC = -485654.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 380849.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317995.0899 EKtot = 78089.3631 EPtot = -396084.4531 BOND = 1418.7253 ANGLE = 3669.0565 DIHED = 5405.6188 1-4 NB = 1779.5783 1-4 EEL = 24433.7106 VDWAALS = 52545.9159 EELEC = -485337.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 380850.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317997.8741 EKtot = 78202.5230 EPtot = -396200.3971 BOND = 1396.9921 ANGLE = 3644.9393 DIHED = 5407.1134 1-4 NB = 1774.1990 1-4 EEL = 24408.0005 VDWAALS = 52642.4534 EELEC = -485474.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 380851.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -317997.9916 EKtot = 78337.0621 EPtot = -396335.0537 BOND = 1362.8151 ANGLE = 3626.0868 DIHED = 5369.2665 1-4 NB = 1796.2079 1-4 EEL = 24438.8246 VDWAALS = 52143.7277 EELEC = -485071.9824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 380852.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317997.5190 EKtot = 78284.2087 EPtot = -396281.7277 BOND = 1326.8558 ANGLE = 3758.6045 DIHED = 5338.1450 1-4 NB = 1807.1007 1-4 EEL = 24393.3892 VDWAALS = 52742.5852 EELEC = -485648.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 380853.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317995.9765 EKtot = 78314.0400 EPtot = -396310.0165 BOND = 1357.3200 ANGLE = 3754.1755 DIHED = 5359.3668 1-4 NB = 1805.8400 1-4 EEL = 24395.9263 VDWAALS = 52524.2486 EELEC = -485506.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 380854.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317997.1486 EKtot = 78067.2284 EPtot = -396064.3770 BOND = 1400.1377 ANGLE = 3667.9943 DIHED = 5347.8228 1-4 NB = 1785.4142 1-4 EEL = 24394.4965 VDWAALS = 52320.3643 EELEC = -484980.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 380855.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317997.9767 EKtot = 78025.8844 EPtot = -396023.8612 BOND = 1375.4223 ANGLE = 3717.1839 DIHED = 5365.7441 1-4 NB = 1811.5329 1-4 EEL = 24342.6227 VDWAALS = 52639.0448 EELEC = -485275.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 380856.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -317997.8536 EKtot = 78460.3309 EPtot = -396458.1845 BOND = 1437.6196 ANGLE = 3671.4982 DIHED = 5405.5714 1-4 NB = 1771.4151 1-4 EEL = 24385.2549 VDWAALS = 52549.6365 EELEC = -485679.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 380857.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317997.9834 EKtot = 78135.0625 EPtot = -396133.0459 BOND = 1415.7942 ANGLE = 3713.3198 DIHED = 5403.3289 1-4 NB = 1744.9480 1-4 EEL = 24395.5192 VDWAALS = 52145.2334 EELEC = -484951.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 380858.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -317998.0329 EKtot = 78516.1880 EPtot = -396514.2210 BOND = 1382.0023 ANGLE = 3683.6082 DIHED = 5382.1352 1-4 NB = 1803.0904 1-4 EEL = 24408.3397 VDWAALS = 52566.2351 EELEC = -485739.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 380859.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -317996.8943 EKtot = 78347.9629 EPtot = -396344.8571 BOND = 1420.8882 ANGLE = 3701.7049 DIHED = 5362.7075 1-4 NB = 1822.7873 1-4 EEL = 24343.8449 VDWAALS = 52255.1905 EELEC = -485251.9805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 380860.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317997.7356 EKtot = 78271.8488 EPtot = -396269.5844 BOND = 1345.9101 ANGLE = 3677.3228 DIHED = 5407.1975 1-4 NB = 1808.4771 1-4 EEL = 24377.1793 VDWAALS = 52676.5727 EELEC = -485562.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 380861.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -317998.0660 EKtot = 78413.5361 EPtot = -396411.6021 BOND = 1412.4331 ANGLE = 3666.3411 DIHED = 5370.3304 1-4 NB = 1761.3189 1-4 EEL = 24382.4720 VDWAALS = 51560.1674 EELEC = -484564.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 380862.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317996.4425 EKtot = 78150.3023 EPtot = -396146.7447 BOND = 1417.9550 ANGLE = 3693.4409 DIHED = 5414.3038 1-4 NB = 1759.5953 1-4 EEL = 24358.6195 VDWAALS = 52581.0405 EELEC = -485371.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 380863.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -317996.8247 EKtot = 77821.0442 EPtot = -395817.8689 BOND = 1425.8443 ANGLE = 3634.2641 DIHED = 5369.3308 1-4 NB = 1764.1828 1-4 EEL = 24408.6438 VDWAALS = 51856.3098 EELEC = -484276.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 380864.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317998.3773 EKtot = 78285.9864 EPtot = -396284.3637 BOND = 1413.9001 ANGLE = 3612.2469 DIHED = 5371.8718 1-4 NB = 1786.0134 1-4 EEL = 24368.4814 VDWAALS = 52523.6555 EELEC = -485360.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 380865.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317996.9771 EKtot = 78230.4027 EPtot = -396227.3798 BOND = 1416.6929 ANGLE = 3655.5339 DIHED = 5352.1012 1-4 NB = 1781.3231 1-4 EEL = 24484.7772 VDWAALS = 53074.8724 EELEC = -485992.6805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 380866.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -317997.3449 EKtot = 78417.0549 EPtot = -396414.3998 BOND = 1407.7560 ANGLE = 3597.7431 DIHED = 5375.6432 1-4 NB = 1792.2221 1-4 EEL = 24436.9209 VDWAALS = 52493.9180 EELEC = -485518.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 380867.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317998.3598 EKtot = 78297.5498 EPtot = -396295.9096 BOND = 1366.7857 ANGLE = 3669.1375 DIHED = 5399.2737 1-4 NB = 1784.7452 1-4 EEL = 24414.6091 VDWAALS = 52730.8319 EELEC = -485661.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6062E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 380868.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317996.6269 EKtot = 78313.0249 EPtot = -396309.6518 BOND = 1407.5872 ANGLE = 3730.2512 DIHED = 5377.4683 1-4 NB = 1771.9272 1-4 EEL = 24397.0289 VDWAALS = 51692.1208 EELEC = -484686.0354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6115E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 380869.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317995.5435 EKtot = 78239.8185 EPtot = -396235.3619 BOND = 1375.1289 ANGLE = 3713.1049 DIHED = 5403.1187 1-4 NB = 1804.5890 1-4 EEL = 24465.5257 VDWAALS = 52482.2104 EELEC = -485479.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 380870.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317997.8282 EKtot = 78283.8064 EPtot = -396281.6346 BOND = 1381.4067 ANGLE = 3648.5360 DIHED = 5346.4779 1-4 NB = 1820.2034 1-4 EEL = 24436.9792 VDWAALS = 53087.7640 EELEC = -486003.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 380871.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -317997.4938 EKtot = 78341.1614 EPtot = -396338.6553 BOND = 1382.6550 ANGLE = 3704.5684 DIHED = 5382.7458 1-4 NB = 1787.5359 1-4 EEL = 24411.2543 VDWAALS = 52248.0839 EELEC = -485255.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 380872.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -317997.8470 EKtot = 78378.2742 EPtot = -396376.1212 BOND = 1391.0353 ANGLE = 3664.2545 DIHED = 5394.0581 1-4 NB = 1766.9282 1-4 EEL = 24500.2120 VDWAALS = 52580.8543 EELEC = -485673.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 380873.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317997.3155 EKtot = 78110.0444 EPtot = -396107.3599 BOND = 1426.6654 ANGLE = 3704.9780 DIHED = 5409.2759 1-4 NB = 1756.1245 1-4 EEL = 24398.7033 VDWAALS = 52086.1354 EELEC = -484889.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 380874.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317997.9990 EKtot = 78196.6880 EPtot = -396194.6871 BOND = 1413.7270 ANGLE = 3689.4623 DIHED = 5367.0582 1-4 NB = 1781.5335 1-4 EEL = 24487.2142 VDWAALS = 52366.8114 EELEC = -485300.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 380875.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317995.8833 EKtot = 78158.6884 EPtot = -396154.5716 BOND = 1382.5692 ANGLE = 3736.0624 DIHED = 5400.4028 1-4 NB = 1796.0260 1-4 EEL = 24451.2522 VDWAALS = 52654.5713 EELEC = -485575.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 380876.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317996.3199 EKtot = 78103.9315 EPtot = -396100.2514 BOND = 1434.8552 ANGLE = 3673.0141 DIHED = 5364.7946 1-4 NB = 1812.7817 1-4 EEL = 24436.6672 VDWAALS = 52148.3457 EELEC = -484970.7098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 380877.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317997.4796 EKtot = 78220.2746 EPtot = -396217.7542 BOND = 1438.7572 ANGLE = 3714.6295 DIHED = 5366.5405 1-4 NB = 1783.7611 1-4 EEL = 24440.0962 VDWAALS = 52562.6681 EELEC = -485524.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 380878.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -317997.6760 EKtot = 78459.7445 EPtot = -396457.4205 BOND = 1390.4821 ANGLE = 3751.7367 DIHED = 5375.9990 1-4 NB = 1765.1230 1-4 EEL = 24429.8203 VDWAALS = 52309.8673 EELEC = -485480.4490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 380879.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -317997.5043 EKtot = 78338.9056 EPtot = -396336.4099 BOND = 1418.4642 ANGLE = 3754.1807 DIHED = 5384.6720 1-4 NB = 1785.4128 1-4 EEL = 24346.9632 VDWAALS = 52522.0933 EELEC = -485548.1960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 380880.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317996.6346 EKtot = 77940.9801 EPtot = -395937.6147 BOND = 1390.8248 ANGLE = 3659.8857 DIHED = 5367.1160 1-4 NB = 1797.1438 1-4 EEL = 24410.1732 VDWAALS = 52319.7315 EELEC = -484882.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 380881.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317996.9582 EKtot = 78049.5950 EPtot = -396046.5532 BOND = 1386.7141 ANGLE = 3707.0047 DIHED = 5445.0528 1-4 NB = 1794.8853 1-4 EEL = 24390.1355 VDWAALS = 52603.0281 EELEC = -485373.3737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 380882.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.5061 EKtot = 78234.2744 EPtot = -396231.7805 BOND = 1376.5672 ANGLE = 3722.6746 DIHED = 5402.4419 1-4 NB = 1785.1805 1-4 EEL = 24396.9644 VDWAALS = 52394.8343 EELEC = -485310.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 380883.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317997.4494 EKtot = 78028.4400 EPtot = -396025.8894 BOND = 1395.9652 ANGLE = 3713.3420 DIHED = 5382.9189 1-4 NB = 1773.2770 1-4 EEL = 24398.3892 VDWAALS = 52402.6375 EELEC = -485092.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 380884.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317997.2648 EKtot = 78062.0744 EPtot = -396059.3393 BOND = 1407.5860 ANGLE = 3703.9363 DIHED = 5405.7885 1-4 NB = 1789.5804 1-4 EEL = 24409.1715 VDWAALS = 52073.1880 EELEC = -484848.5900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 380885.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317996.4324 EKtot = 77977.9764 EPtot = -395974.4088 BOND = 1352.5282 ANGLE = 3732.1496 DIHED = 5421.8854 1-4 NB = 1806.1337 1-4 EEL = 24449.0248 VDWAALS = 52453.3927 EELEC = -485189.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 380886.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317995.9484 EKtot = 78098.0019 EPtot = -396093.9503 BOND = 1393.2165 ANGLE = 3686.6577 DIHED = 5419.1631 1-4 NB = 1791.6520 1-4 EEL = 24391.9255 VDWAALS = 51897.4637 EELEC = -484674.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 380887.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317997.8576 EKtot = 78090.5030 EPtot = -396088.3605 BOND = 1398.2384 ANGLE = 3754.0574 DIHED = 5426.7856 1-4 NB = 1777.7947 1-4 EEL = 24343.7224 VDWAALS = 52814.6930 EELEC = -485603.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 380888.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317997.2518 EKtot = 78185.3633 EPtot = -396182.6151 BOND = 1409.4325 ANGLE = 3713.6351 DIHED = 5364.4456 1-4 NB = 1771.0825 1-4 EEL = 24402.2295 VDWAALS = 52607.3017 EELEC = -485450.7420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 380889.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -317997.0293 EKtot = 77852.3834 EPtot = -395849.4126 BOND = 1416.8708 ANGLE = 3698.1554 DIHED = 5351.3571 1-4 NB = 1825.3647 1-4 EEL = 24409.1685 VDWAALS = 52937.8240 EELEC = -485488.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 380890.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317996.8836 EKtot = 77970.8820 EPtot = -395967.7656 BOND = 1418.0837 ANGLE = 3681.5346 DIHED = 5356.3392 1-4 NB = 1823.1774 1-4 EEL = 24449.9772 VDWAALS = 52602.2493 EELEC = -485299.1269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 380891.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317996.7513 EKtot = 78018.6482 EPtot = -396015.3996 BOND = 1423.5222 ANGLE = 3707.9912 DIHED = 5381.5575 1-4 NB = 1795.0618 1-4 EEL = 24421.4470 VDWAALS = 52877.2088 EELEC = -485622.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 380892.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317996.2680 EKtot = 78241.5330 EPtot = -396237.8009 BOND = 1350.1097 ANGLE = 3767.8204 DIHED = 5399.7611 1-4 NB = 1801.4635 1-4 EEL = 24420.1285 VDWAALS = 52489.9172 EELEC = -485467.0013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 380893.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -317995.9393 EKtot = 77834.8039 EPtot = -395830.7432 BOND = 1372.6616 ANGLE = 3748.8283 DIHED = 5369.0689 1-4 NB = 1780.7151 1-4 EEL = 24380.1889 VDWAALS = 52728.4774 EELEC = -485210.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 380894.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317996.9105 EKtot = 78194.9309 EPtot = -396191.8414 BOND = 1418.3630 ANGLE = 3696.3569 DIHED = 5359.5423 1-4 NB = 1796.5158 1-4 EEL = 24432.1517 VDWAALS = 52891.7482 EELEC = -485786.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 380895.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -317997.0137 EKtot = 77881.8573 EPtot = -395878.8710 BOND = 1411.7375 ANGLE = 3714.6240 DIHED = 5405.5783 1-4 NB = 1775.4346 1-4 EEL = 24313.5211 VDWAALS = 52506.5981 EELEC = -485006.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 380896.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317997.1759 EKtot = 78111.2515 EPtot = -396108.4274 BOND = 1371.0247 ANGLE = 3734.6346 DIHED = 5361.3821 1-4 NB = 1763.0988 1-4 EEL = 24347.2108 VDWAALS = 52526.5870 EELEC = -485212.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 380897.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317997.8864 EKtot = 78095.7596 EPtot = -396093.6459 BOND = 1406.4172 ANGLE = 3730.5190 DIHED = 5326.3667 1-4 NB = 1798.2830 1-4 EEL = 24346.4431 VDWAALS = 52707.1603 EELEC = -485408.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 380898.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317998.1284 EKtot = 78130.3252 EPtot = -396128.4536 BOND = 1397.7761 ANGLE = 3675.2676 DIHED = 5389.7530 1-4 NB = 1793.4784 1-4 EEL = 24425.8682 VDWAALS = 52989.5598 EELEC = -485800.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 380899.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317996.8661 EKtot = 78123.8159 EPtot = -396120.6820 BOND = 1424.1651 ANGLE = 3737.7410 DIHED = 5399.5934 1-4 NB = 1784.4522 1-4 EEL = 24393.2219 VDWAALS = 52010.4232 EELEC = -484870.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 380900.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317995.8644 EKtot = 78111.6851 EPtot = -396107.5495 BOND = 1389.7101 ANGLE = 3661.5999 DIHED = 5398.9702 1-4 NB = 1801.8424 1-4 EEL = 24407.9186 VDWAALS = 52540.7659 EELEC = -485308.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 380901.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -317995.3346 EKtot = 77903.1313 EPtot = -395898.4658 BOND = 1411.7327 ANGLE = 3751.5956 DIHED = 5365.3488 1-4 NB = 1763.6668 1-4 EEL = 24318.2326 VDWAALS = 51818.1117 EELEC = -484327.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 380902.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317996.9742 EKtot = 78087.2210 EPtot = -396084.1952 BOND = 1379.4340 ANGLE = 3625.3634 DIHED = 5386.3698 1-4 NB = 1814.1849 1-4 EEL = 24420.4659 VDWAALS = 52374.7099 EELEC = -485084.7231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 380903.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317996.9273 EKtot = 78291.1550 EPtot = -396288.0823 BOND = 1381.3533 ANGLE = 3686.2747 DIHED = 5360.8287 1-4 NB = 1784.3841 1-4 EEL = 24389.8057 VDWAALS = 52999.1838 EELEC = -485889.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 380904.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317998.1538 EKtot = 78344.7506 EPtot = -396342.9044 BOND = 1358.4170 ANGLE = 3723.0566 DIHED = 5363.5443 1-4 NB = 1784.1460 1-4 EEL = 24451.4582 VDWAALS = 52521.4389 EELEC = -485544.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 380905.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317997.1282 EKtot = 78142.3355 EPtot = -396139.4637 BOND = 1364.0285 ANGLE = 3753.5649 DIHED = 5384.5788 1-4 NB = 1792.6456 1-4 EEL = 24373.1780 VDWAALS = 52417.4961 EELEC = -485224.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 380906.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.0576 EKtot = 78101.0783 EPtot = -396098.1359 BOND = 1376.3218 ANGLE = 3649.8612 DIHED = 5367.6124 1-4 NB = 1811.5247 1-4 EEL = 24431.2236 VDWAALS = 52559.0348 EELEC = -485293.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 380907.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -317996.8222 EKtot = 78073.2269 EPtot = -396070.0491 BOND = 1348.7947 ANGLE = 3731.9316 DIHED = 5370.1929 1-4 NB = 1810.8026 1-4 EEL = 24462.6057 VDWAALS = 52490.0870 EELEC = -485284.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 380908.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -317996.8460 EKtot = 77869.7884 EPtot = -395866.6345 BOND = 1431.3353 ANGLE = 3719.3692 DIHED = 5410.8872 1-4 NB = 1781.0155 1-4 EEL = 24369.1054 VDWAALS = 52476.7058 EELEC = -485055.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 380909.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317996.9672 EKtot = 78266.0028 EPtot = -396262.9700 BOND = 1386.4452 ANGLE = 3723.8541 DIHED = 5361.3497 1-4 NB = 1787.3837 1-4 EEL = 24387.4426 VDWAALS = 52783.1855 EELEC = -485692.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 380910.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -317996.0834 EKtot = 78352.6999 EPtot = -396348.7833 BOND = 1408.5444 ANGLE = 3729.3688 DIHED = 5379.1543 1-4 NB = 1795.4463 1-4 EEL = 24374.9386 VDWAALS = 53191.9450 EELEC = -486228.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 380911.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317997.0523 EKtot = 78084.0861 EPtot = -396081.1384 BOND = 1321.3575 ANGLE = 3746.8011 DIHED = 5411.8955 1-4 NB = 1797.3609 1-4 EEL = 24417.5864 VDWAALS = 52496.8015 EELEC = -485272.9413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 380912.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317997.5101 EKtot = 78249.2681 EPtot = -396246.7783 BOND = 1379.4858 ANGLE = 3701.0732 DIHED = 5360.2654 1-4 NB = 1801.7669 1-4 EEL = 24337.1009 VDWAALS = 52412.4714 EELEC = -485238.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 380913.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317997.6059 EKtot = 77890.1837 EPtot = -395887.7896 BOND = 1379.1191 ANGLE = 3722.2352 DIHED = 5408.3332 1-4 NB = 1786.2770 1-4 EEL = 24302.2446 VDWAALS = 52189.3124 EELEC = -484675.3111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 380914.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317996.7156 EKtot = 78177.1228 EPtot = -396173.8384 BOND = 1364.4423 ANGLE = 3626.9621 DIHED = 5411.3805 1-4 NB = 1846.1826 1-4 EEL = 24492.3792 VDWAALS = 52475.0900 EELEC = -485390.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 380915.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317996.6853 EKtot = 78038.8799 EPtot = -396035.5652 BOND = 1389.0454 ANGLE = 3742.1138 DIHED = 5345.1262 1-4 NB = 1789.8997 1-4 EEL = 24369.5823 VDWAALS = 52466.3023 EELEC = -485137.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 380916.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -317996.2592 EKtot = 78385.6464 EPtot = -396381.9055 BOND = 1408.3834 ANGLE = 3699.7505 DIHED = 5372.8595 1-4 NB = 1788.9569 1-4 EEL = 24363.4185 VDWAALS = 53144.6311 EELEC = -486159.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 380917.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317996.4624 EKtot = 78284.2882 EPtot = -396280.7505 BOND = 1398.1342 ANGLE = 3728.3610 DIHED = 5391.2306 1-4 NB = 1744.1202 1-4 EEL = 24386.9585 VDWAALS = 52240.0547 EELEC = -485169.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 380918.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317997.0996 EKtot = 78237.8214 EPtot = -396234.9210 BOND = 1387.6711 ANGLE = 3683.0208 DIHED = 5393.2388 1-4 NB = 1801.3140 1-4 EEL = 24384.5871 VDWAALS = 52539.1688 EELEC = -485423.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 380919.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317997.1952 EKtot = 78089.9926 EPtot = -396087.1878 BOND = 1376.2594 ANGLE = 3672.3712 DIHED = 5411.6994 1-4 NB = 1787.1871 1-4 EEL = 24311.0962 VDWAALS = 52575.9924 EELEC = -485221.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 380920.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317998.5077 EKtot = 78027.4269 EPtot = -396025.9347 BOND = 1361.2730 ANGLE = 3687.5942 DIHED = 5395.7546 1-4 NB = 1791.2441 1-4 EEL = 24344.4312 VDWAALS = 52233.3574 EELEC = -484839.5891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 380921.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -317995.9770 EKtot = 78304.6379 EPtot = -396300.6150 BOND = 1440.4303 ANGLE = 3721.5252 DIHED = 5408.9258 1-4 NB = 1806.4394 1-4 EEL = 24439.4043 VDWAALS = 52441.7715 EELEC = -485559.1115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 380922.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -317996.0215 EKtot = 77929.7314 EPtot = -395925.7529 BOND = 1336.7164 ANGLE = 3783.5926 DIHED = 5387.3024 1-4 NB = 1783.8346 1-4 EEL = 24340.9756 VDWAALS = 52398.2501 EELEC = -484956.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 380923.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317997.5456 EKtot = 78333.1449 EPtot = -396330.6905 BOND = 1367.2968 ANGLE = 3689.8453 DIHED = 5395.9538 1-4 NB = 1797.7382 1-4 EEL = 24415.8080 VDWAALS = 52352.0719 EELEC = -485349.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 380924.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317996.4929 EKtot = 78084.2570 EPtot = -396080.7499 BOND = 1413.0801 ANGLE = 3675.0822 DIHED = 5373.2837 1-4 NB = 1791.8718 1-4 EEL = 24327.5799 VDWAALS = 52015.3108 EELEC = -484676.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 380925.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -317997.2244 EKtot = 77908.1640 EPtot = -395905.3884 BOND = 1370.2415 ANGLE = 3662.8570 DIHED = 5403.1894 1-4 NB = 1806.5858 1-4 EEL = 24297.9751 VDWAALS = 52469.2182 EELEC = -484915.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 380926.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317995.3527 EKtot = 78178.2180 EPtot = -396173.5707 BOND = 1415.2588 ANGLE = 3775.4464 DIHED = 5357.6138 1-4 NB = 1805.4906 1-4 EEL = 24346.5220 VDWAALS = 52789.9833 EELEC = -485663.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 380927.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317997.1879 EKtot = 78039.2831 EPtot = -396036.4711 BOND = 1414.0736 ANGLE = 3682.7316 DIHED = 5370.1732 1-4 NB = 1785.7919 1-4 EEL = 24363.8198 VDWAALS = 52038.1838 EELEC = -484691.2450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 380928.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317995.4856 EKtot = 78022.6825 EPtot = -396018.1681 BOND = 1352.0409 ANGLE = 3711.2564 DIHED = 5378.5365 1-4 NB = 1796.1772 1-4 EEL = 24396.8980 VDWAALS = 52395.6233 EELEC = -485048.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 380929.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317995.7066 EKtot = 78182.3598 EPtot = -396178.0663 BOND = 1360.0979 ANGLE = 3695.6976 DIHED = 5383.3194 1-4 NB = 1801.2934 1-4 EEL = 24427.2455 VDWAALS = 53090.5543 EELEC = -485936.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 380930.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317995.4572 EKtot = 78119.4290 EPtot = -396114.8862 BOND = 1370.4493 ANGLE = 3703.1627 DIHED = 5371.7765 1-4 NB = 1804.0373 1-4 EEL = 24320.8677 VDWAALS = 52509.7556 EELEC = -485194.9353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 380931.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317996.2392 EKtot = 77978.8373 EPtot = -395975.0764 BOND = 1421.5277 ANGLE = 3642.4885 DIHED = 5317.9321 1-4 NB = 1768.0074 1-4 EEL = 24347.5681 VDWAALS = 52271.7551 EELEC = -484744.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 380932.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317999.0580 EKtot = 78435.5034 EPtot = -396434.5614 BOND = 1397.2952 ANGLE = 3648.5450 DIHED = 5343.2657 1-4 NB = 1765.2306 1-4 EEL = 24388.9814 VDWAALS = 52735.7251 EELEC = -485713.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 380933.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317996.8442 EKtot = 78094.1989 EPtot = -396091.0430 BOND = 1384.7669 ANGLE = 3690.9329 DIHED = 5390.5153 1-4 NB = 1795.9550 1-4 EEL = 24331.9015 VDWAALS = 52597.5285 EELEC = -485282.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 380934.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -317998.5517 EKtot = 78327.6574 EPtot = -396326.2091 BOND = 1296.6333 ANGLE = 3744.4985 DIHED = 5413.3973 1-4 NB = 1797.4364 1-4 EEL = 24363.0424 VDWAALS = 52645.1698 EELEC = -485586.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 380935.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -317995.9111 EKtot = 78411.9286 EPtot = -396407.8398 BOND = 1419.2327 ANGLE = 3647.6149 DIHED = 5371.3849 1-4 NB = 1797.4807 1-4 EEL = 24357.6903 VDWAALS = 52652.5644 EELEC = -485653.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 380936.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -317998.3780 EKtot = 78560.8565 EPtot = -396559.2345 BOND = 1344.2680 ANGLE = 3705.2748 DIHED = 5395.4736 1-4 NB = 1813.8524 1-4 EEL = 24361.4633 VDWAALS = 52325.7086 EELEC = -485505.2751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 380937.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -317996.7211 EKtot = 77932.3337 EPtot = -395929.0548 BOND = 1365.1103 ANGLE = 3685.0572 DIHED = 5351.2319 1-4 NB = 1812.0900 1-4 EEL = 24376.2722 VDWAALS = 52553.1020 EELEC = -485071.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 380938.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317996.9566 EKtot = 78088.9457 EPtot = -396085.9023 BOND = 1421.3361 ANGLE = 3613.9928 DIHED = 5364.8328 1-4 NB = 1782.9225 1-4 EEL = 24429.2347 VDWAALS = 52762.8665 EELEC = -485461.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 380939.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317996.3676 EKtot = 78228.1335 EPtot = -396224.5011 BOND = 1410.2581 ANGLE = 3595.7097 DIHED = 5373.6989 1-4 NB = 1774.7661 1-4 EEL = 24368.8645 VDWAALS = 52288.6842 EELEC = -485036.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 380940.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -317998.1653 EKtot = 78338.0547 EPtot = -396336.2200 BOND = 1370.9265 ANGLE = 3715.3176 DIHED = 5326.2935 1-4 NB = 1814.9024 1-4 EEL = 24414.2719 VDWAALS = 52289.9439 EELEC = -485267.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 380941.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317996.2463 EKtot = 78210.0717 EPtot = -396206.3180 BOND = 1426.5086 ANGLE = 3666.8333 DIHED = 5395.8816 1-4 NB = 1782.2479 1-4 EEL = 24391.1663 VDWAALS = 52328.0801 EELEC = -485197.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 380942.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317997.8252 EKtot = 78135.5299 EPtot = -396133.3551 BOND = 1375.8643 ANGLE = 3602.3596 DIHED = 5385.7507 1-4 NB = 1835.1608 1-4 EEL = 24390.7160 VDWAALS = 52753.0765 EELEC = -485476.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 380943.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -317996.1013 EKtot = 77980.9594 EPtot = -395977.0607 BOND = 1394.7174 ANGLE = 3628.1467 DIHED = 5383.8169 1-4 NB = 1809.6538 1-4 EEL = 24439.8474 VDWAALS = 52477.8348 EELEC = -485111.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 380944.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317996.1869 EKtot = 78021.5793 EPtot = -396017.7662 BOND = 1410.8239 ANGLE = 3688.7175 DIHED = 5350.7965 1-4 NB = 1769.4996 1-4 EEL = 24387.4375 VDWAALS = 51939.9205 EELEC = -484564.9618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 380945.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -317996.9523 EKtot = 77902.8705 EPtot = -395899.8227 BOND = 1401.5922 ANGLE = 3654.4890 DIHED = 5411.2616 1-4 NB = 1779.5732 1-4 EEL = 24376.1253 VDWAALS = 52444.9492 EELEC = -484967.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 380946.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317997.1290 EKtot = 78204.9820 EPtot = -396202.1111 BOND = 1447.9063 ANGLE = 3719.5399 DIHED = 5370.1431 1-4 NB = 1773.8370 1-4 EEL = 24344.1560 VDWAALS = 52266.2967 EELEC = -485123.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 380947.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317997.3242 EKtot = 78255.0574 EPtot = -396252.3816 BOND = 1421.2612 ANGLE = 3630.4012 DIHED = 5409.1584 1-4 NB = 1767.8397 1-4 EEL = 24337.7670 VDWAALS = 52713.0997 EELEC = -485531.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 380948.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.1280 EKtot = 78180.6901 EPtot = -396177.8181 BOND = 1421.8804 ANGLE = 3697.7593 DIHED = 5389.1827 1-4 NB = 1787.3782 1-4 EEL = 24392.9762 VDWAALS = 51861.1294 EELEC = -484728.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 380949.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317997.3019 EKtot = 78263.3955 EPtot = -396260.6973 BOND = 1390.3874 ANGLE = 3755.7561 DIHED = 5342.5208 1-4 NB = 1835.5069 1-4 EEL = 24411.1560 VDWAALS = 52551.2718 EELEC = -485547.2964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 380950.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -317997.1632 EKtot = 78361.6941 EPtot = -396358.8573 BOND = 1397.8549 ANGLE = 3761.8859 DIHED = 5379.6979 1-4 NB = 1755.8934 1-4 EEL = 24351.9522 VDWAALS = 52882.5401 EELEC = -485888.6817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 380951.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -317994.8948 EKtot = 77837.9359 EPtot = -395832.8307 BOND = 1455.9454 ANGLE = 3768.9779 DIHED = 5371.5363 1-4 NB = 1797.1699 1-4 EEL = 24305.8840 VDWAALS = 52339.5810 EELEC = -484871.9251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 380952.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317996.8555 EKtot = 78186.3734 EPtot = -396183.2289 BOND = 1359.9959 ANGLE = 3762.6594 DIHED = 5399.1052 1-4 NB = 1747.5459 1-4 EEL = 24339.6011 VDWAALS = 52528.1174 EELEC = -485320.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 380953.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317998.8614 EKtot = 78265.0569 EPtot = -396263.9183 BOND = 1394.6826 ANGLE = 3710.7486 DIHED = 5419.2000 1-4 NB = 1797.9050 1-4 EEL = 24378.7887 VDWAALS = 52374.5740 EELEC = -485339.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 380954.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -317996.7212 EKtot = 78385.5466 EPtot = -396382.2678 BOND = 1413.5895 ANGLE = 3734.3048 DIHED = 5432.1043 1-4 NB = 1799.8587 1-4 EEL = 24383.2615 VDWAALS = 52490.0986 EELEC = -485635.4851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 380955.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -317997.5397 EKtot = 78380.8365 EPtot = -396378.3762 BOND = 1397.0985 ANGLE = 3749.6212 DIHED = 5374.6152 1-4 NB = 1828.1907 1-4 EEL = 24355.2479 VDWAALS = 52784.6631 EELEC = -485867.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 380956.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -317996.3809 EKtot = 78270.5952 EPtot = -396266.9761 BOND = 1422.9063 ANGLE = 3713.8619 DIHED = 5367.6393 1-4 NB = 1785.7153 1-4 EEL = 24380.9848 VDWAALS = 52833.2999 EELEC = -485771.3837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 380957.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317996.8489 EKtot = 78072.2519 EPtot = -396069.1008 BOND = 1432.8886 ANGLE = 3723.5717 DIHED = 5370.6686 1-4 NB = 1797.9655 1-4 EEL = 24426.7130 VDWAALS = 52957.8350 EELEC = -485778.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 380958.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317995.9712 EKtot = 78154.6324 EPtot = -396150.6036 BOND = 1424.6181 ANGLE = 3747.1708 DIHED = 5354.4233 1-4 NB = 1793.0753 1-4 EEL = 24450.5056 VDWAALS = 52272.1733 EELEC = -485192.5699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 380959.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317998.0738 EKtot = 78256.4676 EPtot = -396254.5414 BOND = 1417.8964 ANGLE = 3777.5870 DIHED = 5387.0979 1-4 NB = 1786.3780 1-4 EEL = 24387.2746 VDWAALS = 52102.1220 EELEC = -485112.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 380960.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317997.0471 EKtot = 78133.7887 EPtot = -396130.8358 BOND = 1433.5284 ANGLE = 3784.2353 DIHED = 5357.6405 1-4 NB = 1774.2720 1-4 EEL = 24376.3356 VDWAALS = 52144.1087 EELEC = -485000.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 380961.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -317997.1983 EKtot = 78399.8187 EPtot = -396397.0170 BOND = 1432.9137 ANGLE = 3804.5619 DIHED = 5373.7678 1-4 NB = 1803.9003 1-4 EEL = 24354.4588 VDWAALS = 52117.7732 EELEC = -485284.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 380962.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -317999.0957 EKtot = 78516.3350 EPtot = -396515.4307 BOND = 1427.0574 ANGLE = 3728.1503 DIHED = 5349.7535 1-4 NB = 1807.2684 1-4 EEL = 24361.1081 VDWAALS = 52728.9782 EELEC = -485917.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 380963.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317998.6760 EKtot = 78344.4352 EPtot = -396343.1112 BOND = 1363.7453 ANGLE = 3699.7675 DIHED = 5379.7470 1-4 NB = 1805.2965 1-4 EEL = 24406.6429 VDWAALS = 52771.5771 EELEC = -485769.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 380964.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317998.1931 EKtot = 78040.8316 EPtot = -396039.0247 BOND = 1398.0442 ANGLE = 3665.9308 DIHED = 5383.1819 1-4 NB = 1792.3596 1-4 EEL = 24455.1745 VDWAALS = 52234.3831 EELEC = -484968.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 380965.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -317999.2495 EKtot = 78270.2782 EPtot = -396269.5278 BOND = 1381.8434 ANGLE = 3643.8014 DIHED = 5383.0831 1-4 NB = 1823.6267 1-4 EEL = 24421.1608 VDWAALS = 52436.4430 EELEC = -485359.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 380966.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317997.4278 EKtot = 78050.9431 EPtot = -396048.3710 BOND = 1393.7283 ANGLE = 3740.5582 DIHED = 5365.6937 1-4 NB = 1815.7336 1-4 EEL = 24348.9415 VDWAALS = 52509.6235 EELEC = -485222.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 380967.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317998.3340 EKtot = 78194.9779 EPtot = -396193.3119 BOND = 1327.5829 ANGLE = 3732.3670 DIHED = 5382.0042 1-4 NB = 1803.1273 1-4 EEL = 24401.1707 VDWAALS = 52110.4156 EELEC = -484949.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 380968.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -317997.6197 EKtot = 78337.1756 EPtot = -396334.7953 BOND = 1414.5042 ANGLE = 3693.6881 DIHED = 5362.0450 1-4 NB = 1785.9638 1-4 EEL = 24410.3532 VDWAALS = 52304.5219 EELEC = -485305.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 380969.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317997.8482 EKtot = 78148.7441 EPtot = -396146.5923 BOND = 1443.0394 ANGLE = 3660.5430 DIHED = 5395.8626 1-4 NB = 1813.5856 1-4 EEL = 24391.7158 VDWAALS = 52390.2660 EELEC = -485241.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 380970.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317997.3501 EKtot = 78241.2411 EPtot = -396238.5912 BOND = 1372.7290 ANGLE = 3669.8291 DIHED = 5377.0935 1-4 NB = 1815.5347 1-4 EEL = 24453.7058 VDWAALS = 52337.8825 EELEC = -485265.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 380971.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317996.3434 EKtot = 78281.7258 EPtot = -396278.0692 BOND = 1410.6135 ANGLE = 3678.2307 DIHED = 5377.7359 1-4 NB = 1788.8402 1-4 EEL = 24392.0867 VDWAALS = 51761.2704 EELEC = -484686.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 380972.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -317997.7792 EKtot = 77840.9880 EPtot = -395838.7673 BOND = 1357.2665 ANGLE = 3728.0684 DIHED = 5427.8552 1-4 NB = 1792.6118 1-4 EEL = 24369.7757 VDWAALS = 52231.4484 EELEC = -484745.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 380973.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -317998.1645 EKtot = 77929.3125 EPtot = -395927.4770 BOND = 1396.1829 ANGLE = 3727.4963 DIHED = 5356.6786 1-4 NB = 1790.7588 1-4 EEL = 24404.4958 VDWAALS = 53069.9104 EELEC = -485672.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 380974.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317996.7703 EKtot = 78218.3059 EPtot = -396215.0762 BOND = 1399.8348 ANGLE = 3704.6936 DIHED = 5395.8447 1-4 NB = 1780.9028 1-4 EEL = 24359.4766 VDWAALS = 52724.6680 EELEC = -485580.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 380975.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317997.7914 EKtot = 78156.7438 EPtot = -396154.5351 BOND = 1391.6322 ANGLE = 3751.5386 DIHED = 5380.1555 1-4 NB = 1795.6191 1-4 EEL = 24374.5556 VDWAALS = 52503.2782 EELEC = -485351.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 380976.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317998.0918 EKtot = 78308.5748 EPtot = -396306.6666 BOND = 1406.4303 ANGLE = 3708.2943 DIHED = 5383.2819 1-4 NB = 1799.3242 1-4 EEL = 24343.4709 VDWAALS = 52293.3124 EELEC = -485240.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 380977.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317998.1043 EKtot = 78294.3849 EPtot = -396292.4892 BOND = 1361.1725 ANGLE = 3754.0780 DIHED = 5337.7032 1-4 NB = 1801.1522 1-4 EEL = 24316.6284 VDWAALS = 52529.3644 EELEC = -485392.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 380978.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317997.8872 EKtot = 78260.5380 EPtot = -396258.4252 BOND = 1351.0032 ANGLE = 3716.6222 DIHED = 5384.6733 1-4 NB = 1775.6653 1-4 EEL = 24398.6073 VDWAALS = 52202.7645 EELEC = -485087.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 380979.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -317998.9024 EKtot = 78479.8681 EPtot = -396478.7705 BOND = 1376.7111 ANGLE = 3708.0122 DIHED = 5345.8064 1-4 NB = 1767.6072 1-4 EEL = 24326.5498 VDWAALS = 52145.4200 EELEC = -485148.8771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 380980.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -317997.7374 EKtot = 78382.5529 EPtot = -396380.2903 BOND = 1417.2350 ANGLE = 3688.4219 DIHED = 5346.6867 1-4 NB = 1809.7336 1-4 EEL = 24378.3850 VDWAALS = 52698.4430 EELEC = -485719.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 380981.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -317997.8358 EKtot = 77895.6881 EPtot = -395893.5239 BOND = 1394.2029 ANGLE = 3665.0426 DIHED = 5379.7165 1-4 NB = 1791.0477 1-4 EEL = 24320.7172 VDWAALS = 53012.4542 EELEC = -485456.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 380982.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317996.9655 EKtot = 78024.2716 EPtot = -396021.2371 BOND = 1454.0836 ANGLE = 3683.3784 DIHED = 5357.5898 1-4 NB = 1789.6117 1-4 EEL = 24366.3785 VDWAALS = 52713.7560 EELEC = -485386.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 380983.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -317998.1907 EKtot = 78358.1148 EPtot = -396356.3055 BOND = 1414.7502 ANGLE = 3747.2177 DIHED = 5394.2382 1-4 NB = 1794.6523 1-4 EEL = 24395.4904 VDWAALS = 52796.1841 EELEC = -485898.8384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 380984.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317996.3752 EKtot = 78147.7929 EPtot = -396144.1681 BOND = 1415.2123 ANGLE = 3695.3550 DIHED = 5388.2627 1-4 NB = 1781.6737 1-4 EEL = 24403.2341 VDWAALS = 51935.0131 EELEC = -484762.9191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 380985.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317996.4810 EKtot = 78221.3559 EPtot = -396217.8369 BOND = 1405.4102 ANGLE = 3668.5948 DIHED = 5367.5634 1-4 NB = 1800.2089 1-4 EEL = 24373.0424 VDWAALS = 52374.3989 EELEC = -485207.0554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 380986.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317996.4484 EKtot = 78293.5199 EPtot = -396289.9683 BOND = 1465.1956 ANGLE = 3706.0185 DIHED = 5409.4605 1-4 NB = 1796.1793 1-4 EEL = 24448.2282 VDWAALS = 51563.8106 EELEC = -484678.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 380987.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317998.6113 EKtot = 78113.9911 EPtot = -396112.6025 BOND = 1368.8198 ANGLE = 3691.0537 DIHED = 5345.3395 1-4 NB = 1788.1565 1-4 EEL = 24418.0862 VDWAALS = 52866.8221 EELEC = -485590.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 380988.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317994.7625 EKtot = 78123.2082 EPtot = -396117.9706 BOND = 1445.9035 ANGLE = 3778.5794 DIHED = 5380.3033 1-4 NB = 1765.2373 1-4 EEL = 24316.4309 VDWAALS = 53115.7243 EELEC = -485920.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7723E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 380989.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317996.2932 EKtot = 78022.0922 EPtot = -396018.3854 BOND = 1362.4152 ANGLE = 3718.4381 DIHED = 5424.3370 1-4 NB = 1784.1322 1-4 EEL = 24320.2491 VDWAALS = 51874.6349 EELEC = -484502.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 380990.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317995.9885 EKtot = 78356.3305 EPtot = -396352.3190 BOND = 1378.4911 ANGLE = 3723.5639 DIHED = 5366.9186 1-4 NB = 1797.4753 1-4 EEL = 24384.2644 VDWAALS = 52510.8418 EELEC = -485513.8742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 380991.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -317997.3120 EKtot = 78440.3685 EPtot = -396437.6805 BOND = 1414.5722 ANGLE = 3742.9806 DIHED = 5386.1005 1-4 NB = 1770.5841 1-4 EEL = 24323.9420 VDWAALS = 52415.7256 EELEC = -485491.5855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 380992.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -317999.2094 EKtot = 78564.2163 EPtot = -396563.4257 BOND = 1416.0422 ANGLE = 3677.6674 DIHED = 5394.2404 1-4 NB = 1778.9478 1-4 EEL = 24338.3934 VDWAALS = 52350.1275 EELEC = -485518.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 380993.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317997.7113 EKtot = 78143.7194 EPtot = -396141.4308 BOND = 1439.6854 ANGLE = 3715.2202 DIHED = 5389.0396 1-4 NB = 1825.0705 1-4 EEL = 24312.8679 VDWAALS = 52901.4260 EELEC = -485724.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 380994.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317997.9348 EKtot = 78065.7095 EPtot = -396063.6443 BOND = 1453.5092 ANGLE = 3727.3868 DIHED = 5355.1557 1-4 NB = 1782.6595 1-4 EEL = 24290.8533 VDWAALS = 52781.2635 EELEC = -485454.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 380995.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317995.3063 EKtot = 78012.9059 EPtot = -396008.2121 BOND = 1417.2834 ANGLE = 3798.1642 DIHED = 5402.3694 1-4 NB = 1817.0720 1-4 EEL = 24366.8570 VDWAALS = 52152.3798 EELEC = -484962.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 380996.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317995.8946 EKtot = 78221.8918 EPtot = -396217.7864 BOND = 1425.3670 ANGLE = 3759.3265 DIHED = 5387.3655 1-4 NB = 1819.0491 1-4 EEL = 24339.8524 VDWAALS = 52178.9977 EELEC = -485127.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 380997.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317995.6848 EKtot = 78103.4025 EPtot = -396099.0873 BOND = 1370.0857 ANGLE = 3825.7656 DIHED = 5396.9906 1-4 NB = 1799.2881 1-4 EEL = 24401.0287 VDWAALS = 52491.2565 EELEC = -485383.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 380998.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317995.8470 EKtot = 78051.7510 EPtot = -396047.5981 BOND = 1401.6012 ANGLE = 3761.8869 DIHED = 5401.7741 1-4 NB = 1819.7575 1-4 EEL = 24418.8547 VDWAALS = 52392.4962 EELEC = -485243.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 380999.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317996.5359 EKtot = 78119.6652 EPtot = -396116.2012 BOND = 1417.9683 ANGLE = 3790.3942 DIHED = 5380.4876 1-4 NB = 1826.2026 1-4 EEL = 24385.9743 VDWAALS = 52984.7155 EELEC = -485901.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 381000.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317997.9626 EKtot = 78211.2973 EPtot = -396209.2599 BOND = 1387.9987 ANGLE = 3736.6515 DIHED = 5354.4029 1-4 NB = 1784.6894 1-4 EEL = 24343.3341 VDWAALS = 52231.6563 EELEC = -485047.9928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 381001.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -317995.2297 EKtot = 77955.5783 EPtot = -395950.8080 BOND = 1402.1366 ANGLE = 3719.7308 DIHED = 5393.7287 1-4 NB = 1790.5327 1-4 EEL = 24364.5102 VDWAALS = 52617.0689 EELEC = -485238.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 381002.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317996.8145 EKtot = 78080.8509 EPtot = -396077.6654 BOND = 1334.1062 ANGLE = 3740.5859 DIHED = 5383.3158 1-4 NB = 1820.5050 1-4 EEL = 24393.0852 VDWAALS = 52226.5253 EELEC = -484975.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 381003.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317997.3198 EKtot = 78263.5961 EPtot = -396260.9159 BOND = 1365.4469 ANGLE = 3754.4803 DIHED = 5401.2841 1-4 NB = 1826.1525 1-4 EEL = 24375.7306 VDWAALS = 52774.9725 EELEC = -485758.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 381004.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317998.1517 EKtot = 78245.5309 EPtot = -396243.6826 BOND = 1374.9779 ANGLE = 3725.0572 DIHED = 5428.7149 1-4 NB = 1785.7382 1-4 EEL = 24362.8501 VDWAALS = 52590.1307 EELEC = -485511.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 381005.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317995.7855 EKtot = 78264.6760 EPtot = -396260.4614 BOND = 1422.5401 ANGLE = 3789.6306 DIHED = 5415.9085 1-4 NB = 1783.8738 1-4 EEL = 24332.6088 VDWAALS = 52264.0794 EELEC = -485269.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 381006.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317996.6454 EKtot = 78025.0635 EPtot = -396021.7089 BOND = 1432.8314 ANGLE = 3694.5292 DIHED = 5405.2487 1-4 NB = 1765.8353 1-4 EEL = 24343.8254 VDWAALS = 52727.7401 EELEC = -485391.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 381007.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317996.4318 EKtot = 78026.1165 EPtot = -396022.5483 BOND = 1397.2166 ANGLE = 3790.4816 DIHED = 5360.7446 1-4 NB = 1799.3830 1-4 EEL = 24343.7429 VDWAALS = 52224.9315 EELEC = -484939.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 381008.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317995.9974 EKtot = 78276.9731 EPtot = -396272.9705 BOND = 1434.6526 ANGLE = 3819.0548 DIHED = 5396.6680 1-4 NB = 1764.8421 1-4 EEL = 24410.5268 VDWAALS = 52479.4309 EELEC = -485578.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 381009.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317998.5172 EKtot = 78368.8799 EPtot = -396367.3971 BOND = 1359.1561 ANGLE = 3731.3482 DIHED = 5405.8331 1-4 NB = 1817.4000 1-4 EEL = 24355.5910 VDWAALS = 52432.0083 EELEC = -485468.7338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 381010.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -317998.0168 EKtot = 78444.3059 EPtot = -396442.3227 BOND = 1423.0070 ANGLE = 3709.7054 DIHED = 5375.8554 1-4 NB = 1793.0743 1-4 EEL = 24350.0942 VDWAALS = 52763.7447 EELEC = -485857.8037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 381011.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317996.8148 EKtot = 78095.9938 EPtot = -396092.8086 BOND = 1362.5254 ANGLE = 3733.1823 DIHED = 5396.3082 1-4 NB = 1752.4031 1-4 EEL = 24358.8342 VDWAALS = 52503.1948 EELEC = -485199.2566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 381012.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317996.4046 EKtot = 78251.8797 EPtot = -396248.2843 BOND = 1411.7566 ANGLE = 3673.8198 DIHED = 5337.0351 1-4 NB = 1806.8539 1-4 EEL = 24394.2706 VDWAALS = 52221.2395 EELEC = -485093.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 381013.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317997.0124 EKtot = 78127.1673 EPtot = -396124.1798 BOND = 1374.1521 ANGLE = 3718.3644 DIHED = 5380.6682 1-4 NB = 1782.5432 1-4 EEL = 24369.3655 VDWAALS = 52653.2971 EELEC = -485402.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 381014.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317996.4866 EKtot = 78268.7872 EPtot = -396265.2738 BOND = 1416.0582 ANGLE = 3709.6177 DIHED = 5358.8587 1-4 NB = 1808.4144 1-4 EEL = 24389.1508 VDWAALS = 52957.3346 EELEC = -485904.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 381015.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317998.3478 EKtot = 78110.6893 EPtot = -396109.0371 BOND = 1407.2167 ANGLE = 3711.5464 DIHED = 5349.5901 1-4 NB = 1784.8204 1-4 EEL = 24345.9139 VDWAALS = 52367.9538 EELEC = -485076.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 381016.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317995.6073 EKtot = 78281.8637 EPtot = -396277.4710 BOND = 1394.4254 ANGLE = 3698.0583 DIHED = 5366.3349 1-4 NB = 1792.6276 1-4 EEL = 24395.7255 VDWAALS = 52320.1303 EELEC = -485244.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 381017.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317997.0592 EKtot = 78232.0349 EPtot = -396229.0941 BOND = 1383.3534 ANGLE = 3751.7836 DIHED = 5374.5416 1-4 NB = 1770.5109 1-4 EEL = 24417.4526 VDWAALS = 52399.3334 EELEC = -485326.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 381018.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317997.6470 EKtot = 78313.6444 EPtot = -396311.2914 BOND = 1386.1095 ANGLE = 3708.5831 DIHED = 5374.1947 1-4 NB = 1797.4346 1-4 EEL = 24369.7859 VDWAALS = 52882.8074 EELEC = -485830.2068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 381019.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317998.6007 EKtot = 78211.1003 EPtot = -396209.7010 BOND = 1345.3271 ANGLE = 3762.3416 DIHED = 5423.2655 1-4 NB = 1791.7062 1-4 EEL = 24346.8429 VDWAALS = 52062.9750 EELEC = -484942.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 381020.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317996.7143 EKtot = 77913.5940 EPtot = -395910.3083 BOND = 1454.8644 ANGLE = 3695.3544 DIHED = 5401.9364 1-4 NB = 1790.5512 1-4 EEL = 24290.4715 VDWAALS = 52469.3753 EELEC = -485012.8616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 381021.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317997.0266 EKtot = 78309.2207 EPtot = -396306.2473 BOND = 1414.7101 ANGLE = 3727.1135 DIHED = 5370.4449 1-4 NB = 1812.4805 1-4 EEL = 24400.4767 VDWAALS = 52680.7200 EELEC = -485712.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 381022.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317998.1419 EKtot = 78160.8123 EPtot = -396158.9543 BOND = 1421.6487 ANGLE = 3620.0242 DIHED = 5386.4293 1-4 NB = 1799.8818 1-4 EEL = 24355.9997 VDWAALS = 52479.7186 EELEC = -485222.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 381023.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.9995 EKtot = 78102.9178 EPtot = -396100.9173 BOND = 1376.0359 ANGLE = 3758.3063 DIHED = 5368.6615 1-4 NB = 1768.6259 1-4 EEL = 24343.5787 VDWAALS = 52446.3795 EELEC = -485162.5052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9485E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 381024.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -317997.4948 EKtot = 77972.1431 EPtot = -395969.6379 BOND = 1353.4619 ANGLE = 3675.4236 DIHED = 5370.8918 1-4 NB = 1777.1162 1-4 EEL = 24334.9386 VDWAALS = 52706.6268 EELEC = -485188.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9537E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 381025.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -317999.1859 EKtot = 78418.3053 EPtot = -396417.4913 BOND = 1349.0519 ANGLE = 3704.5544 DIHED = 5397.2786 1-4 NB = 1795.5515 1-4 EEL = 24405.1805 VDWAALS = 52457.8627 EELEC = -485526.9710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 381026.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -317997.5323 EKtot = 78056.9677 EPtot = -396054.5000 BOND = 1431.1115 ANGLE = 3718.4972 DIHED = 5352.7824 1-4 NB = 1785.3774 1-4 EEL = 24345.5582 VDWAALS = 52340.9916 EELEC = -485028.8182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 381027.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -317996.8757 EKtot = 78373.2161 EPtot = -396370.0918 BOND = 1430.4115 ANGLE = 3768.9097 DIHED = 5329.5678 1-4 NB = 1782.6200 1-4 EEL = 24319.7810 VDWAALS = 52870.8203 EELEC = -485872.2021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 381028.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317997.2284 EKtot = 78037.1384 EPtot = -396034.3668 BOND = 1405.0981 ANGLE = 3777.6353 DIHED = 5389.4174 1-4 NB = 1765.9496 1-4 EEL = 24373.0486 VDWAALS = 52461.8483 EELEC = -485207.3641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 381029.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -317997.5736 EKtot = 78360.7497 EPtot = -396358.3232 BOND = 1390.2619 ANGLE = 3723.0123 DIHED = 5343.9987 1-4 NB = 1827.3666 1-4 EEL = 24353.0859 VDWAALS = 52104.3544 EELEC = -485100.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 381030.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317997.9410 EKtot = 78004.4540 EPtot = -396002.3949 BOND = 1397.6465 ANGLE = 3688.9686 DIHED = 5398.5422 1-4 NB = 1842.2168 1-4 EEL = 24404.8521 VDWAALS = 52311.9806 EELEC = -485046.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 381031.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317997.1409 EKtot = 78188.1228 EPtot = -396185.2637 BOND = 1393.7662 ANGLE = 3746.8666 DIHED = 5447.2589 1-4 NB = 1799.0999 1-4 EEL = 24297.7030 VDWAALS = 52609.7036 EELEC = -485479.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9331E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 381032.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317999.0356 EKtot = 78309.9928 EPtot = -396309.0284 BOND = 1412.3167 ANGLE = 3688.9178 DIHED = 5401.6096 1-4 NB = 1797.3841 1-4 EEL = 24341.4008 VDWAALS = 52365.7962 EELEC = -485316.4537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 381033.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317997.2221 EKtot = 77987.0347 EPtot = -395984.2568 BOND = 1374.9523 ANGLE = 3734.3331 DIHED = 5394.6851 1-4 NB = 1813.2355 1-4 EEL = 24331.3761 VDWAALS = 52459.6689 EELEC = -485092.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 381034.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317997.9834 EKtot = 78049.0323 EPtot = -396047.0157 BOND = 1418.7737 ANGLE = 3644.3944 DIHED = 5390.5429 1-4 NB = 1800.5096 1-4 EEL = 24405.8016 VDWAALS = 52109.2825 EELEC = -484816.3205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 381035.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -317997.4406 EKtot = 77871.0348 EPtot = -395868.4753 BOND = 1392.7171 ANGLE = 3677.4153 DIHED = 5409.2658 1-4 NB = 1814.5090 1-4 EEL = 24413.0155 VDWAALS = 52619.3945 EELEC = -485194.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 381036.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -317996.1851 EKtot = 77902.8123 EPtot = -395898.9974 BOND = 1433.1657 ANGLE = 3723.4098 DIHED = 5324.4987 1-4 NB = 1800.8848 1-4 EEL = 24356.0674 VDWAALS = 52074.5290 EELEC = -484611.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 381037.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317998.0926 EKtot = 78226.8890 EPtot = -396224.9816 BOND = 1392.5251 ANGLE = 3706.2815 DIHED = 5407.5123 1-4 NB = 1823.0321 1-4 EEL = 24339.3817 VDWAALS = 52565.3369 EELEC = -485459.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 381038.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -317997.1195 EKtot = 77997.3205 EPtot = -395994.4400 BOND = 1416.2187 ANGLE = 3753.9797 DIHED = 5365.7515 1-4 NB = 1786.7923 1-4 EEL = 24361.6408 VDWAALS = 52512.0121 EELEC = -485190.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 381039.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317997.1383 EKtot = 78266.6147 EPtot = -396263.7530 BOND = 1354.7118 ANGLE = 3747.8068 DIHED = 5356.0990 1-4 NB = 1816.9218 1-4 EEL = 24362.0834 VDWAALS = 52020.2333 EELEC = -484921.6091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 381040.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317998.4593 EKtot = 78171.3435 EPtot = -396169.8028 BOND = 1440.9821 ANGLE = 3683.9885 DIHED = 5330.6396 1-4 NB = 1767.0605 1-4 EEL = 24383.0397 VDWAALS = 52220.2473 EELEC = -484995.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 381041.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -317997.5046 EKtot = 77893.8257 EPtot = -395891.3303 BOND = 1384.9933 ANGLE = 3724.7533 DIHED = 5386.6555 1-4 NB = 1790.8020 1-4 EEL = 24395.0080 VDWAALS = 52421.6977 EELEC = -484995.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 381042.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -317996.9801 EKtot = 77839.2978 EPtot = -395836.2779 BOND = 1493.4597 ANGLE = 3673.8928 DIHED = 5353.3995 1-4 NB = 1784.2677 1-4 EEL = 24365.2751 VDWAALS = 52762.2067 EELEC = -485268.7794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 381043.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -317996.6437 EKtot = 78359.0845 EPtot = -396355.7282 BOND = 1383.3830 ANGLE = 3717.0519 DIHED = 5408.9433 1-4 NB = 1777.6430 1-4 EEL = 24333.6916 VDWAALS = 52486.2060 EELEC = -485462.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 381044.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -317997.5417 EKtot = 77866.6664 EPtot = -395864.2082 BOND = 1432.6552 ANGLE = 3749.0898 DIHED = 5384.4475 1-4 NB = 1759.3453 1-4 EEL = 24317.5454 VDWAALS = 52287.7483 EELEC = -484795.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 381045.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317995.6427 EKtot = 78093.6112 EPtot = -396089.2539 BOND = 1395.4598 ANGLE = 3749.1579 DIHED = 5388.1658 1-4 NB = 1802.7369 1-4 EEL = 24397.7467 VDWAALS = 52152.4247 EELEC = -484974.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 381046.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317996.0189 EKtot = 78021.5569 EPtot = -396017.5758 BOND = 1493.4324 ANGLE = 3748.1219 DIHED = 5390.9446 1-4 NB = 1791.0109 1-4 EEL = 24322.9917 VDWAALS = 52519.0670 EELEC = -485283.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 381047.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317998.0046 EKtot = 78119.3417 EPtot = -396117.3463 BOND = 1359.0037 ANGLE = 3702.5538 DIHED = 5374.0343 1-4 NB = 1814.7838 1-4 EEL = 24407.0972 VDWAALS = 52539.6387 EELEC = -485314.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 381048.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -317998.5499 EKtot = 77997.3065 EPtot = -395995.8563 BOND = 1338.6267 ANGLE = 3814.8283 DIHED = 5408.7741 1-4 NB = 1756.1959 1-4 EEL = 24317.8002 VDWAALS = 52243.9350 EELEC = -484876.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 381049.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317998.1722 EKtot = 78247.1237 EPtot = -396245.2958 BOND = 1416.6327 ANGLE = 3704.2383 DIHED = 5384.8911 1-4 NB = 1824.8438 1-4 EEL = 24362.6104 VDWAALS = 52418.8674 EELEC = -485357.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 381050.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -317996.1170 EKtot = 78405.3792 EPtot = -396401.4962 BOND = 1398.7115 ANGLE = 3644.4626 DIHED = 5375.3777 1-4 NB = 1826.4267 1-4 EEL = 24419.8525 VDWAALS = 52462.7540 EELEC = -485529.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 381051.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317996.2040 EKtot = 78228.9647 EPtot = -396225.1687 BOND = 1365.7822 ANGLE = 3765.2970 DIHED = 5399.1639 1-4 NB = 1792.1159 1-4 EEL = 24402.5586 VDWAALS = 52425.1624 EELEC = -485375.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 381052.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317997.0251 EKtot = 77889.3273 EPtot = -395886.3524 BOND = 1342.2413 ANGLE = 3700.8982 DIHED = 5362.8279 1-4 NB = 1796.5098 1-4 EEL = 24380.5650 VDWAALS = 52190.0417 EELEC = -484659.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 381053.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317997.1820 EKtot = 78091.6220 EPtot = -396088.8039 BOND = 1384.4527 ANGLE = 3728.7262 DIHED = 5407.0119 1-4 NB = 1763.2380 1-4 EEL = 24356.4147 VDWAALS = 52357.9511 EELEC = -485086.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 381054.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317996.4652 EKtot = 78026.1821 EPtot = -396022.6474 BOND = 1400.6877 ANGLE = 3700.0906 DIHED = 5367.5841 1-4 NB = 1791.2150 1-4 EEL = 24371.5710 VDWAALS = 52917.4601 EELEC = -485571.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 381055.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317997.1076 EKtot = 78018.9626 EPtot = -396016.0702 BOND = 1397.0626 ANGLE = 3787.7928 DIHED = 5361.7000 1-4 NB = 1798.7644 1-4 EEL = 24413.5668 VDWAALS = 52557.9208 EELEC = -485332.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 381056.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317996.7048 EKtot = 78017.5364 EPtot = -396014.2412 BOND = 1419.7740 ANGLE = 3733.6755 DIHED = 5392.3456 1-4 NB = 1776.1396 1-4 EEL = 24325.5830 VDWAALS = 51868.2312 EELEC = -484529.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 381057.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317996.8466 EKtot = 78028.5815 EPtot = -396025.4281 BOND = 1352.2646 ANGLE = 3729.3810 DIHED = 5434.7601 1-4 NB = 1804.5131 1-4 EEL = 24399.5228 VDWAALS = 52742.7612 EELEC = -485488.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 381058.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317998.2407 EKtot = 78316.3943 EPtot = -396314.6350 BOND = 1413.4916 ANGLE = 3688.3122 DIHED = 5371.4314 1-4 NB = 1793.3440 1-4 EEL = 24429.5106 VDWAALS = 52542.1370 EELEC = -485552.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 381059.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317996.7550 EKtot = 78179.7028 EPtot = -396176.4578 BOND = 1374.7762 ANGLE = 3859.7007 DIHED = 5378.2262 1-4 NB = 1783.3266 1-4 EEL = 24312.0774 VDWAALS = 52534.7543 EELEC = -485419.3193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 381060.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317999.2819 EKtot = 78182.3426 EPtot = -396181.6245 BOND = 1434.8578 ANGLE = 3762.7374 DIHED = 5387.7061 1-4 NB = 1737.0248 1-4 EEL = 24244.3014 VDWAALS = 52707.9687 EELEC = -485456.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 381061.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317997.0306 EKtot = 78355.9585 EPtot = -396352.9891 BOND = 1466.7181 ANGLE = 3758.9766 DIHED = 5414.4552 1-4 NB = 1774.2221 1-4 EEL = 24287.6806 VDWAALS = 52111.1311 EELEC = -485166.1729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7330E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 381062.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317997.3197 EKtot = 78100.7100 EPtot = -396098.0297 BOND = 1429.4806 ANGLE = 3742.8765 DIHED = 5345.6650 1-4 NB = 1799.4908 1-4 EEL = 24325.0020 VDWAALS = 52534.8485 EELEC = -485275.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 381063.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -317997.4842 EKtot = 77900.0579 EPtot = -395897.5420 BOND = 1352.9967 ANGLE = 3720.8182 DIHED = 5397.1599 1-4 NB = 1822.5242 1-4 EEL = 24432.5117 VDWAALS = 52388.7111 EELEC = -485012.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 381064.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317999.5973 EKtot = 78234.7698 EPtot = -396234.3672 BOND = 1361.6065 ANGLE = 3715.7755 DIHED = 5414.9619 1-4 NB = 1784.5375 1-4 EEL = 24400.4564 VDWAALS = 52075.0401 EELEC = -484986.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 381065.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317997.9111 EKtot = 78188.2778 EPtot = -396186.1889 BOND = 1450.4830 ANGLE = 3698.4070 DIHED = 5391.2664 1-4 NB = 1775.4667 1-4 EEL = 24276.9807 VDWAALS = 52699.4183 EELEC = -485478.2110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 381066.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -317996.4548 EKtot = 77999.1386 EPtot = -395995.5934 BOND = 1463.4640 ANGLE = 3680.5747 DIHED = 5414.3676 1-4 NB = 1797.9111 1-4 EEL = 24355.7895 VDWAALS = 52256.4340 EELEC = -484964.1344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 381067.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -317996.9677 EKtot = 78552.9194 EPtot = -396549.8871 BOND = 1342.4206 ANGLE = 3726.2219 DIHED = 5396.9424 1-4 NB = 1778.2622 1-4 EEL = 24365.6505 VDWAALS = 52561.2178 EELEC = -485720.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 381068.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -317997.7223 EKtot = 78535.2833 EPtot = -396533.0056 BOND = 1382.9765 ANGLE = 3750.3953 DIHED = 5385.1805 1-4 NB = 1788.4469 1-4 EEL = 24356.0556 VDWAALS = 52513.9740 EELEC = -485710.0345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 381069.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317999.0673 EKtot = 78266.0200 EPtot = -396265.0873 BOND = 1438.1815 ANGLE = 3624.3222 DIHED = 5412.0463 1-4 NB = 1812.8018 1-4 EEL = 24324.4203 VDWAALS = 52368.9277 EELEC = -485245.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 381070.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317999.4883 EKtot = 78369.9528 EPtot = -396369.4410 BOND = 1375.9411 ANGLE = 3722.7213 DIHED = 5399.9361 1-4 NB = 1779.6161 1-4 EEL = 24350.5870 VDWAALS = 52564.9940 EELEC = -485563.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 381071.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317996.7680 EKtot = 78319.0156 EPtot = -396315.7837 BOND = 1418.8298 ANGLE = 3725.9730 DIHED = 5423.2387 1-4 NB = 1797.8997 1-4 EEL = 24354.3669 VDWAALS = 52682.4944 EELEC = -485718.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 381072.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317998.5829 EKtot = 78330.0628 EPtot = -396328.6457 BOND = 1427.0388 ANGLE = 3761.2014 DIHED = 5396.2892 1-4 NB = 1794.1943 1-4 EEL = 24324.9480 VDWAALS = 52760.5748 EELEC = -485792.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 381073.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -317998.5295 EKtot = 78431.5169 EPtot = -396430.0463 BOND = 1443.9910 ANGLE = 3654.9641 DIHED = 5390.8471 1-4 NB = 1809.4271 1-4 EEL = 24300.8872 VDWAALS = 52221.1448 EELEC = -485251.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 381074.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -317995.9353 EKtot = 77883.3416 EPtot = -395879.2770 BOND = 1398.8307 ANGLE = 3719.8963 DIHED = 5428.9075 1-4 NB = 1787.0558 1-4 EEL = 24270.6802 VDWAALS = 52160.0936 EELEC = -484644.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 381075.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317997.2604 EKtot = 78147.4485 EPtot = -396144.7089 BOND = 1371.9952 ANGLE = 3717.4244 DIHED = 5381.2861 1-4 NB = 1814.8311 1-4 EEL = 24339.5755 VDWAALS = 52499.8091 EELEC = -485269.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 381076.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -317994.7776 EKtot = 77904.1733 EPtot = -395898.9509 BOND = 1441.6424 ANGLE = 3788.5069 DIHED = 5481.1582 1-4 NB = 1769.5042 1-4 EEL = 24305.7452 VDWAALS = 52217.7616 EELEC = -484903.2695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 381077.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317996.9641 EKtot = 78253.5125 EPtot = -396250.4765 BOND = 1395.9672 ANGLE = 3698.3183 DIHED = 5408.5193 1-4 NB = 1798.9441 1-4 EEL = 24389.1414 VDWAALS = 52278.8242 EELEC = -485220.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 381078.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317996.3141 EKtot = 78064.6819 EPtot = -396060.9960 BOND = 1415.9528 ANGLE = 3754.1133 DIHED = 5412.2323 1-4 NB = 1789.2067 1-4 EEL = 24384.6487 VDWAALS = 52764.4600 EELEC = -485581.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 381079.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -317996.9840 EKtot = 78374.1887 EPtot = -396371.1727 BOND = 1374.7011 ANGLE = 3757.2951 DIHED = 5425.3177 1-4 NB = 1777.3979 1-4 EEL = 24330.0343 VDWAALS = 52254.8397 EELEC = -485290.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 381080.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -317994.7592 EKtot = 77918.7776 EPtot = -395913.5368 BOND = 1446.1431 ANGLE = 3778.7237 DIHED = 5414.0546 1-4 NB = 1780.1349 1-4 EEL = 24339.5458 VDWAALS = 52797.8026 EELEC = -485469.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 381081.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317995.7839 EKtot = 78111.1004 EPtot = -396106.8843 BOND = 1412.8601 ANGLE = 3848.9462 DIHED = 5392.2184 1-4 NB = 1757.1549 1-4 EEL = 24272.9702 VDWAALS = 52146.8722 EELEC = -484937.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 381082.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -317996.1096 EKtot = 78207.0549 EPtot = -396203.1645 BOND = 1400.8647 ANGLE = 3712.0027 DIHED = 5404.3766 1-4 NB = 1810.8565 1-4 EEL = 24414.9959 VDWAALS = 52264.3615 EELEC = -485210.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 381083.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317996.6252 EKtot = 78131.2435 EPtot = -396127.8687 BOND = 1412.5800 ANGLE = 3772.8308 DIHED = 5408.0441 1-4 NB = 1807.5098 1-4 EEL = 24359.3194 VDWAALS = 52661.1449 EELEC = -485549.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 381084.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317996.1917 EKtot = 78199.3931 EPtot = -396195.5848 BOND = 1452.5975 ANGLE = 3731.6016 DIHED = 5353.2472 1-4 NB = 1784.5813 1-4 EEL = 24336.0753 VDWAALS = 51983.5920 EELEC = -484837.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 381085.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317995.7532 EKtot = 78324.9457 EPtot = -396320.6989 BOND = 1406.4944 ANGLE = 3782.9379 DIHED = 5370.1344 1-4 NB = 1798.0403 1-4 EEL = 24335.7086 VDWAALS = 52332.6993 EELEC = -485346.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 381086.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317997.8621 EKtot = 78247.3610 EPtot = -396245.2231 BOND = 1434.7502 ANGLE = 3778.0452 DIHED = 5417.8334 1-4 NB = 1808.6235 1-4 EEL = 24358.2704 VDWAALS = 52174.5689 EELEC = -485217.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 381087.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317995.6364 EKtot = 78211.9786 EPtot = -396207.6150 BOND = 1462.9867 ANGLE = 3793.9012 DIHED = 5366.6966 1-4 NB = 1781.8347 1-4 EEL = 24284.4565 VDWAALS = 52075.6639 EELEC = -484973.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 381088.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317998.1179 EKtot = 78196.6540 EPtot = -396194.7719 BOND = 1421.4933 ANGLE = 3744.9195 DIHED = 5368.3923 1-4 NB = 1819.5703 1-4 EEL = 24379.5550 VDWAALS = 52804.6430 EELEC = -485733.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 381089.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317997.9042 EKtot = 78066.5519 EPtot = -396064.4561 BOND = 1396.4488 ANGLE = 3718.0098 DIHED = 5411.8541 1-4 NB = 1792.5537 1-4 EEL = 24313.3994 VDWAALS = 52690.5003 EELEC = -485387.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 381090.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317995.6107 EKtot = 78041.2716 EPtot = -396036.8823 BOND = 1398.2588 ANGLE = 3680.3762 DIHED = 5364.9643 1-4 NB = 1836.7104 1-4 EEL = 24329.1705 VDWAALS = 52716.6392 EELEC = -485363.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 381091.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317995.0316 EKtot = 77978.8731 EPtot = -395973.9047 BOND = 1412.8781 ANGLE = 3710.0303 DIHED = 5400.3965 1-4 NB = 1801.2780 1-4 EEL = 24364.2376 VDWAALS = 52380.1628 EELEC = -485042.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 381092.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317996.9338 EKtot = 78319.2556 EPtot = -396316.1894 BOND = 1394.2463 ANGLE = 3709.7944 DIHED = 5348.9811 1-4 NB = 1776.5897 1-4 EEL = 24335.9382 VDWAALS = 52715.2176 EELEC = -485596.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 381093.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.6338 EKtot = 78180.5048 EPtot = -396178.1386 BOND = 1437.3643 ANGLE = 3699.4717 DIHED = 5413.5395 1-4 NB = 1772.1197 1-4 EEL = 24336.4607 VDWAALS = 52407.3172 EELEC = -485244.4117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 381094.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317996.6879 EKtot = 78224.2711 EPtot = -396220.9590 BOND = 1401.4890 ANGLE = 3791.2667 DIHED = 5364.5147 1-4 NB = 1825.8991 1-4 EEL = 24368.2698 VDWAALS = 52745.2516 EELEC = -485717.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 381095.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317998.0787 EKtot = 78051.3993 EPtot = -396049.4780 BOND = 1486.0830 ANGLE = 3729.8993 DIHED = 5420.3210 1-4 NB = 1750.5616 1-4 EEL = 24355.5836 VDWAALS = 52327.8366 EELEC = -485119.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 381096.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317996.4337 EKtot = 78237.5348 EPtot = -396233.9685 BOND = 1365.3123 ANGLE = 3693.6573 DIHED = 5391.4187 1-4 NB = 1784.8973 1-4 EEL = 24439.9523 VDWAALS = 52651.5075 EELEC = -485560.7141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 381097.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317997.3184 EKtot = 78242.2876 EPtot = -396239.6060 BOND = 1365.9199 ANGLE = 3722.9244 DIHED = 5368.2050 1-4 NB = 1808.5139 1-4 EEL = 24327.2977 VDWAALS = 52389.8703 EELEC = -485222.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 381098.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317997.6408 EKtot = 78104.5960 EPtot = -396102.2368 BOND = 1417.0179 ANGLE = 3787.7341 DIHED = 5326.6442 1-4 NB = 1814.8773 1-4 EEL = 24381.4534 VDWAALS = 52513.4703 EELEC = -485343.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 381099.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -317997.2710 EKtot = 78383.8205 EPtot = -396381.0916 BOND = 1384.0438 ANGLE = 3723.1766 DIHED = 5406.0831 1-4 NB = 1775.6908 1-4 EEL = 24375.0689 VDWAALS = 52420.9766 EELEC = -485466.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 381100.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317997.0605 EKtot = 78223.6270 EPtot = -396220.6874 BOND = 1380.9366 ANGLE = 3721.3825 DIHED = 5392.4931 1-4 NB = 1791.0994 1-4 EEL = 24359.5551 VDWAALS = 52363.8602 EELEC = -485230.0143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 381101.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317997.0868 EKtot = 78258.1943 EPtot = -396255.2811 BOND = 1406.8263 ANGLE = 3722.4037 DIHED = 5394.4359 1-4 NB = 1779.4768 1-4 EEL = 24305.4252 VDWAALS = 52103.1089 EELEC = -484966.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 381102.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -317998.3009 EKtot = 78449.6637 EPtot = -396447.9646 BOND = 1366.4619 ANGLE = 3685.4884 DIHED = 5412.2257 1-4 NB = 1781.6658 1-4 EEL = 24378.5522 VDWAALS = 52485.2551 EELEC = -485557.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 381103.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317997.8528 EKtot = 78371.5298 EPtot = -396369.3826 BOND = 1415.8328 ANGLE = 3651.0848 DIHED = 5397.7619 1-4 NB = 1781.0285 1-4 EEL = 24351.0370 VDWAALS = 53366.1751 EELEC = -486332.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 381104.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317997.4351 EKtot = 78005.1475 EPtot = -396002.5826 BOND = 1381.9793 ANGLE = 3671.7454 DIHED = 5395.8306 1-4 NB = 1798.3107 1-4 EEL = 24400.7280 VDWAALS = 52622.8706 EELEC = -485274.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 381105.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317997.9095 EKtot = 78331.7196 EPtot = -396329.6291 BOND = 1405.4188 ANGLE = 3729.9755 DIHED = 5361.5926 1-4 NB = 1759.8690 1-4 EEL = 24308.7574 VDWAALS = 52351.7598 EELEC = -485247.0022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 381106.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -317996.7367 EKtot = 77957.7345 EPtot = -395954.4712 BOND = 1414.9671 ANGLE = 3732.9933 DIHED = 5399.0917 1-4 NB = 1771.9853 1-4 EEL = 24316.5904 VDWAALS = 52446.6735 EELEC = -485036.7726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 381107.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317997.0240 EKtot = 78125.0430 EPtot = -396122.0670 BOND = 1406.4772 ANGLE = 3770.4453 DIHED = 5396.2805 1-4 NB = 1787.9082 1-4 EEL = 24333.5051 VDWAALS = 52490.4161 EELEC = -485307.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 381108.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317996.1731 EKtot = 78129.4511 EPtot = -396125.6242 BOND = 1383.8680 ANGLE = 3788.9719 DIHED = 5392.5232 1-4 NB = 1783.8391 1-4 EEL = 24326.7372 VDWAALS = 52561.5597 EELEC = -485363.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 381109.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317996.8738 EKtot = 78182.8621 EPtot = -396179.7359 BOND = 1389.6171 ANGLE = 3725.7797 DIHED = 5377.6996 1-4 NB = 1778.1343 1-4 EEL = 24377.6110 VDWAALS = 52641.8244 EELEC = -485470.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 381110.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317995.4537 EKtot = 78217.3146 EPtot = -396212.7684 BOND = 1433.2926 ANGLE = 3748.0706 DIHED = 5362.0932 1-4 NB = 1789.0768 1-4 EEL = 24297.5734 VDWAALS = 52278.0207 EELEC = -485120.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 381111.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317997.7392 EKtot = 78272.5732 EPtot = -396270.3124 BOND = 1338.4068 ANGLE = 3754.9743 DIHED = 5390.5325 1-4 NB = 1801.1004 1-4 EEL = 24306.7842 VDWAALS = 52305.6572 EELEC = -485167.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 381112.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -317996.0724 EKtot = 77981.7077 EPtot = -395977.7800 BOND = 1420.7932 ANGLE = 3691.0318 DIHED = 5426.5578 1-4 NB = 1773.8974 1-4 EEL = 24329.2432 VDWAALS = 52012.9724 EELEC = -484632.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 381113.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317997.1045 EKtot = 78196.3634 EPtot = -396193.4680 BOND = 1407.5017 ANGLE = 3723.7629 DIHED = 5397.9486 1-4 NB = 1742.8370 1-4 EEL = 24290.4656 VDWAALS = 53171.9972 EELEC = -485927.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 381114.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317997.2374 EKtot = 78331.6556 EPtot = -396328.8931 BOND = 1382.8142 ANGLE = 3745.4394 DIHED = 5452.8111 1-4 NB = 1801.0357 1-4 EEL = 24303.6621 VDWAALS = 53043.4662 EELEC = -486058.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 381115.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317995.6285 EKtot = 78044.3416 EPtot = -396039.9702 BOND = 1372.2855 ANGLE = 3839.9584 DIHED = 5377.8682 1-4 NB = 1776.6361 1-4 EEL = 24299.9997 VDWAALS = 52350.9397 EELEC = -485057.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 381116.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -317998.6361 EKtot = 78321.8936 EPtot = -396320.5297 BOND = 1340.3314 ANGLE = 3695.6243 DIHED = 5411.1256 1-4 NB = 1767.3768 1-4 EEL = 24390.3142 VDWAALS = 52044.1992 EELEC = -484969.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 381117.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317995.7431 EKtot = 77970.6365 EPtot = -395966.3796 BOND = 1439.7419 ANGLE = 3673.4231 DIHED = 5400.1518 1-4 NB = 1781.8786 1-4 EEL = 24368.7906 VDWAALS = 52581.7821 EELEC = -485212.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 381118.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317996.0766 EKtot = 78112.8668 EPtot = -396108.9433 BOND = 1377.3551 ANGLE = 3771.6345 DIHED = 5345.9611 1-4 NB = 1750.5793 1-4 EEL = 24310.6621 VDWAALS = 52245.7004 EELEC = -484910.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 381119.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317995.0678 EKtot = 78133.6749 EPtot = -396128.7427 BOND = 1437.0987 ANGLE = 3641.3368 DIHED = 5387.2819 1-4 NB = 1798.8937 1-4 EEL = 24420.0666 VDWAALS = 52577.8713 EELEC = -485391.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 381120.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317995.7490 EKtot = 78101.9073 EPtot = -396097.6563 BOND = 1399.3572 ANGLE = 3691.9780 DIHED = 5399.0607 1-4 NB = 1807.2014 1-4 EEL = 24375.4038 VDWAALS = 52442.2424 EELEC = -485212.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 381121.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317995.8724 EKtot = 78044.0628 EPtot = -396039.9352 BOND = 1393.4326 ANGLE = 3726.4302 DIHED = 5398.8537 1-4 NB = 1806.3083 1-4 EEL = 24388.5961 VDWAALS = 53253.2933 EELEC = -486006.8495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 381122.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -317994.0015 EKtot = 77894.9127 EPtot = -395888.9142 BOND = 1416.0014 ANGLE = 3794.6607 DIHED = 5400.9554 1-4 NB = 1785.2619 1-4 EEL = 24335.3329 VDWAALS = 52617.8268 EELEC = -485238.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5691E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 381123.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317994.0812 EKtot = 78033.1800 EPtot = -396027.2612 BOND = 1444.6860 ANGLE = 3715.9795 DIHED = 5374.3996 1-4 NB = 1770.2166 1-4 EEL = 24389.3778 VDWAALS = 52439.5660 EELEC = -485161.4867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 381124.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317996.9375 EKtot = 78437.4799 EPtot = -396434.4174 BOND = 1369.9577 ANGLE = 3688.0536 DIHED = 5396.0008 1-4 NB = 1830.0936 1-4 EEL = 24399.9421 VDWAALS = 52497.4883 EELEC = -485615.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 381125.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317994.1564 EKtot = 78324.7283 EPtot = -396318.8847 BOND = 1434.3733 ANGLE = 3679.2074 DIHED = 5360.0249 1-4 NB = 1771.9159 1-4 EEL = 24310.6933 VDWAALS = 52708.9706 EELEC = -485584.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 381126.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317995.1267 EKtot = 77970.3157 EPtot = -395965.4423 BOND = 1465.3979 ANGLE = 3699.9753 DIHED = 5399.3077 1-4 NB = 1775.9248 1-4 EEL = 24392.8386 VDWAALS = 52116.3492 EELEC = -484815.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 381127.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -317996.8521 EKtot = 78350.9871 EPtot = -396347.8392 BOND = 1371.9319 ANGLE = 3682.9880 DIHED = 5400.3949 1-4 NB = 1808.7891 1-4 EEL = 24390.2980 VDWAALS = 52099.7608 EELEC = -485102.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 381128.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317996.9099 EKtot = 78219.1689 EPtot = -396216.0788 BOND = 1383.8551 ANGLE = 3706.2690 DIHED = 5374.4330 1-4 NB = 1775.4836 1-4 EEL = 24325.6143 VDWAALS = 52615.3427 EELEC = -485397.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 381129.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317997.2419 EKtot = 78204.0118 EPtot = -396201.2536 BOND = 1355.1187 ANGLE = 3692.1414 DIHED = 5396.8606 1-4 NB = 1818.5139 1-4 EEL = 24368.5391 VDWAALS = 52333.6111 EELEC = -485166.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 381130.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317998.0890 EKtot = 78169.7968 EPtot = -396167.8858 BOND = 1366.9290 ANGLE = 3647.9971 DIHED = 5374.3689 1-4 NB = 1801.8588 1-4 EEL = 24323.0257 VDWAALS = 51642.4656 EELEC = -484324.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 381131.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317997.4709 EKtot = 78197.7203 EPtot = -396195.1913 BOND = 1337.1765 ANGLE = 3700.3805 DIHED = 5385.6570 1-4 NB = 1783.3614 1-4 EEL = 24352.1106 VDWAALS = 52133.7720 EELEC = -484887.6493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 381132.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -317997.8064 EKtot = 78353.4724 EPtot = -396351.2788 BOND = 1417.8804 ANGLE = 3736.2550 DIHED = 5373.9146 1-4 NB = 1783.9393 1-4 EEL = 24385.2164 VDWAALS = 52273.8245 EELEC = -485322.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 381133.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317995.0817 EKtot = 77990.4845 EPtot = -395985.5661 BOND = 1415.7306 ANGLE = 3719.0805 DIHED = 5388.0717 1-4 NB = 1792.3180 1-4 EEL = 24313.6120 VDWAALS = 52528.8846 EELEC = -485143.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3976E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 381134.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -317995.8536 EKtot = 77812.7412 EPtot = -395808.5947 BOND = 1352.3052 ANGLE = 3662.6469 DIHED = 5404.1149 1-4 NB = 1823.9684 1-4 EEL = 24402.5928 VDWAALS = 52885.3596 EELEC = -485339.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 381135.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -317995.1110 EKtot = 77854.7718 EPtot = -395849.8827 BOND = 1378.0413 ANGLE = 3724.7466 DIHED = 5359.9446 1-4 NB = 1827.9186 1-4 EEL = 24437.3551 VDWAALS = 51982.1566 EELEC = -484560.0455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 381136.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317998.2715 EKtot = 78205.1005 EPtot = -396203.3720 BOND = 1424.3475 ANGLE = 3651.1372 DIHED = 5369.6468 1-4 NB = 1828.1251 1-4 EEL = 24420.9526 VDWAALS = 52440.8896 EELEC = -485338.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 381137.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -317998.9808 EKtot = 78393.8674 EPtot = -396392.8482 BOND = 1385.7638 ANGLE = 3704.9756 DIHED = 5386.5017 1-4 NB = 1758.8491 1-4 EEL = 24272.9391 VDWAALS = 51916.3115 EELEC = -484818.1889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 381138.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -317998.7313 EKtot = 78302.9707 EPtot = -396301.7021 BOND = 1418.9718 ANGLE = 3705.8628 DIHED = 5386.6212 1-4 NB = 1806.9828 1-4 EEL = 24322.3835 VDWAALS = 52257.0171 EELEC = -485199.5414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 381139.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -317997.0896 EKtot = 78058.4429 EPtot = -396055.5326 BOND = 1428.1478 ANGLE = 3699.2311 DIHED = 5428.0563 1-4 NB = 1771.1979 1-4 EEL = 24294.2022 VDWAALS = 52864.1266 EELEC = -485540.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 381140.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -317995.7377 EKtot = 77948.6311 EPtot = -395944.3688 BOND = 1392.1857 ANGLE = 3788.0371 DIHED = 5342.8943 1-4 NB = 1750.7557 1-4 EEL = 24328.3851 VDWAALS = 51994.0191 EELEC = -484540.6458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 381141.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317997.7212 EKtot = 78039.4892 EPtot = -396037.2104 BOND = 1351.2393 ANGLE = 3727.9003 DIHED = 5342.5661 1-4 NB = 1774.9296 1-4 EEL = 24343.3410 VDWAALS = 52437.4056 EELEC = -485014.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 381142.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317997.5711 EKtot = 78240.8702 EPtot = -396238.4413 BOND = 1406.6654 ANGLE = 3648.8213 DIHED = 5393.3896 1-4 NB = 1788.3232 1-4 EEL = 24376.7409 VDWAALS = 52175.0090 EELEC = -485027.3907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 381143.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317997.4195 EKtot = 78302.5255 EPtot = -396299.9450 BOND = 1441.3464 ANGLE = 3714.8545 DIHED = 5363.1599 1-4 NB = 1774.3851 1-4 EEL = 24320.3213 VDWAALS = 52662.5708 EELEC = -485576.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 381144.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317996.9305 EKtot = 78387.8191 EPtot = -396384.7496 BOND = 1360.5732 ANGLE = 3748.9064 DIHED = 5375.8893 1-4 NB = 1805.9971 1-4 EEL = 24408.9885 VDWAALS = 52800.6696 EELEC = -485885.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 381145.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317995.8864 EKtot = 78135.9595 EPtot = -396131.8459 BOND = 1407.7884 ANGLE = 3727.7118 DIHED = 5378.4958 1-4 NB = 1783.7695 1-4 EEL = 24334.0212 VDWAALS = 52689.4732 EELEC = -485453.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 381146.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317998.4095 EKtot = 78262.3441 EPtot = -396260.7536 BOND = 1389.4914 ANGLE = 3694.3778 DIHED = 5362.2118 1-4 NB = 1776.9952 1-4 EEL = 24364.4509 VDWAALS = 52356.6957 EELEC = -485204.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 381147.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -317998.0126 EKtot = 77982.3723 EPtot = -395980.3849 BOND = 1379.3737 ANGLE = 3715.2838 DIHED = 5371.1145 1-4 NB = 1825.4535 1-4 EEL = 24432.3262 VDWAALS = 51297.7301 EELEC = -484001.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 381148.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317997.5561 EKtot = 78028.4873 EPtot = -396026.0434 BOND = 1352.4482 ANGLE = 3672.1581 DIHED = 5390.8814 1-4 NB = 1789.1937 1-4 EEL = 24324.3954 VDWAALS = 52829.3363 EELEC = -485384.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 381149.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317996.9275 EKtot = 78046.6510 EPtot = -396043.5785 BOND = 1368.7927 ANGLE = 3715.4031 DIHED = 5403.3038 1-4 NB = 1792.8849 1-4 EEL = 24341.4066 VDWAALS = 52420.4035 EELEC = -485085.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 381150.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -317995.5885 EKtot = 77822.8461 EPtot = -395818.4346 BOND = 1420.2879 ANGLE = 3724.1703 DIHED = 5432.7945 1-4 NB = 1823.7075 1-4 EEL = 24410.9320 VDWAALS = 52625.6882 EELEC = -485256.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 381151.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -317996.1085 EKtot = 77924.9389 EPtot = -395921.0474 BOND = 1459.5236 ANGLE = 3664.3352 DIHED = 5405.3342 1-4 NB = 1770.9787 1-4 EEL = 24299.4902 VDWAALS = 52744.5874 EELEC = -485265.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 381152.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317996.8265 EKtot = 78080.6122 EPtot = -396077.4388 BOND = 1396.9831 ANGLE = 3670.2363 DIHED = 5378.1895 1-4 NB = 1803.8374 1-4 EEL = 24410.5775 VDWAALS = 52634.8522 EELEC = -485372.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 381153.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317997.8674 EKtot = 78100.1831 EPtot = -396098.0505 BOND = 1380.5083 ANGLE = 3700.2509 DIHED = 5386.9031 1-4 NB = 1785.2201 1-4 EEL = 24373.9227 VDWAALS = 52536.8433 EELEC = -485261.6989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 381154.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -317994.1890 EKtot = 77928.4843 EPtot = -395922.6733 BOND = 1373.5010 ANGLE = 3783.2022 DIHED = 5365.6497 1-4 NB = 1778.5895 1-4 EEL = 24310.7491 VDWAALS = 52759.7169 EELEC = -485294.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9470E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 381155.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317997.2936 EKtot = 78260.2636 EPtot = -396257.5572 BOND = 1354.3995 ANGLE = 3762.5300 DIHED = 5410.8015 1-4 NB = 1807.3806 1-4 EEL = 24324.1693 VDWAALS = 52261.4812 EELEC = -485178.3192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 381156.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317998.0104 EKtot = 78005.7997 EPtot = -396003.8100 BOND = 1382.1948 ANGLE = 3750.5400 DIHED = 5426.8640 1-4 NB = 1786.6897 1-4 EEL = 24289.6862 VDWAALS = 53078.0760 EELEC = -485717.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 381157.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317996.5622 EKtot = 78288.1487 EPtot = -396284.7109 BOND = 1417.6409 ANGLE = 3732.0866 DIHED = 5385.6894 1-4 NB = 1800.3425 1-4 EEL = 24361.9690 VDWAALS = 53411.7079 EELEC = -486394.1471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 381158.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317997.2952 EKtot = 78093.0430 EPtot = -396090.3381 BOND = 1332.5229 ANGLE = 3758.9490 DIHED = 5430.3039 1-4 NB = 1791.0253 1-4 EEL = 24316.0719 VDWAALS = 52369.3055 EELEC = -485088.5165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 381159.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317996.3717 EKtot = 78204.7173 EPtot = -396201.0891 BOND = 1415.5586 ANGLE = 3686.2767 DIHED = 5368.5591 1-4 NB = 1794.5094 1-4 EEL = 24313.7126 VDWAALS = 52267.2831 EELEC = -485046.9886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9127E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 381160.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317996.2730 EKtot = 77969.2845 EPtot = -395965.5575 BOND = 1417.9856 ANGLE = 3698.7439 DIHED = 5367.4807 1-4 NB = 1787.4805 1-4 EEL = 24319.9035 VDWAALS = 52299.0918 EELEC = -484856.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 381161.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -317994.7999 EKtot = 77972.2551 EPtot = -395967.0551 BOND = 1392.5048 ANGLE = 3784.4540 DIHED = 5412.3000 1-4 NB = 1807.8859 1-4 EEL = 24364.1189 VDWAALS = 52692.3755 EELEC = -485420.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 381162.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317996.8128 EKtot = 78083.9626 EPtot = -396080.7754 BOND = 1377.8942 ANGLE = 3747.5178 DIHED = 5370.7909 1-4 NB = 1785.3167 1-4 EEL = 24282.5875 VDWAALS = 52508.8481 EELEC = -485153.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 381163.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317995.2127 EKtot = 78193.8851 EPtot = -396189.0978 BOND = 1381.8515 ANGLE = 3709.6259 DIHED = 5361.7716 1-4 NB = 1783.1900 1-4 EEL = 24338.6183 VDWAALS = 51914.7800 EELEC = -484678.9350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 381164.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317995.7600 EKtot = 78046.2883 EPtot = -396042.0482 BOND = 1388.5459 ANGLE = 3655.7087 DIHED = 5396.9688 1-4 NB = 1810.3781 1-4 EEL = 24350.3964 VDWAALS = 52388.8659 EELEC = -485032.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 381165.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317996.7922 EKtot = 78052.1346 EPtot = -396048.9269 BOND = 1431.6161 ANGLE = 3695.4155 DIHED = 5370.5210 1-4 NB = 1784.9990 1-4 EEL = 24334.8144 VDWAALS = 52566.0105 EELEC = -485232.3034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 381166.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -317994.7555 EKtot = 77931.5497 EPtot = -395926.3052 BOND = 1461.3158 ANGLE = 3699.1109 DIHED = 5399.2554 1-4 NB = 1791.3896 1-4 EEL = 24318.5715 VDWAALS = 52205.9214 EELEC = -484801.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 381167.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317996.2126 EKtot = 78064.7609 EPtot = -396060.9735 BOND = 1436.3008 ANGLE = 3752.1819 DIHED = 5380.9557 1-4 NB = 1763.2578 1-4 EEL = 24302.8413 VDWAALS = 52981.9212 EELEC = -485678.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 381168.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317996.4691 EKtot = 78231.3093 EPtot = -396227.7784 BOND = 1382.5625 ANGLE = 3707.4495 DIHED = 5401.3658 1-4 NB = 1795.6375 1-4 EEL = 24349.7329 VDWAALS = 52813.5188 EELEC = -485678.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 381169.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -317995.3948 EKtot = 77975.3519 EPtot = -395970.7466 BOND = 1392.6838 ANGLE = 3731.8154 DIHED = 5379.4234 1-4 NB = 1804.9160 1-4 EEL = 24378.6196 VDWAALS = 52392.0637 EELEC = -485050.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 381170.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -317995.8058 EKtot = 77810.4890 EPtot = -395806.2948 BOND = 1364.3570 ANGLE = 3622.0563 DIHED = 5397.5754 1-4 NB = 1806.0475 1-4 EEL = 24441.9939 VDWAALS = 52350.2139 EELEC = -484788.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 381171.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317997.0085 EKtot = 78282.9275 EPtot = -396279.9361 BOND = 1388.9489 ANGLE = 3660.2088 DIHED = 5377.2739 1-4 NB = 1798.4245 1-4 EEL = 24372.5611 VDWAALS = 52436.5174 EELEC = -485313.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 381172.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317997.0763 EKtot = 78127.1597 EPtot = -396124.2361 BOND = 1372.3880 ANGLE = 3776.3212 DIHED = 5393.8016 1-4 NB = 1790.9805 1-4 EEL = 24323.4757 VDWAALS = 52819.1657 EELEC = -485600.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 381173.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317996.4271 EKtot = 78324.3920 EPtot = -396320.8190 BOND = 1399.1384 ANGLE = 3682.3190 DIHED = 5402.8796 1-4 NB = 1775.3311 1-4 EEL = 24399.9666 VDWAALS = 52493.5384 EELEC = -485473.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 381174.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -317996.1954 EKtot = 77895.8496 EPtot = -395892.0450 BOND = 1395.9788 ANGLE = 3749.4223 DIHED = 5377.0598 1-4 NB = 1798.7539 1-4 EEL = 24405.7702 VDWAALS = 52341.0621 EELEC = -484960.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 381175.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317998.1434 EKtot = 78219.2726 EPtot = -396217.4160 BOND = 1394.5272 ANGLE = 3680.6684 DIHED = 5370.1057 1-4 NB = 1784.5321 1-4 EEL = 24384.4203 VDWAALS = 52712.0166 EELEC = -485543.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 381176.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -317996.9966 EKtot = 78533.4714 EPtot = -396530.4680 BOND = 1430.1852 ANGLE = 3734.2719 DIHED = 5400.6534 1-4 NB = 1776.3146 1-4 EEL = 24325.6873 VDWAALS = 52099.8953 EELEC = -485297.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 381177.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -317995.2034 EKtot = 77966.0011 EPtot = -395961.2045 BOND = 1392.5205 ANGLE = 3741.8233 DIHED = 5389.0129 1-4 NB = 1788.8413 1-4 EEL = 24347.0089 VDWAALS = 52586.5873 EELEC = -485206.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 381178.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317996.0907 EKtot = 78242.9529 EPtot = -396239.0436 BOND = 1384.6552 ANGLE = 3783.3299 DIHED = 5379.2365 1-4 NB = 1806.3088 1-4 EEL = 24356.7611 VDWAALS = 52481.4764 EELEC = -485430.8115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 381179.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317996.7745 EKtot = 78153.1510 EPtot = -396149.9256 BOND = 1411.3835 ANGLE = 3701.9808 DIHED = 5400.0930 1-4 NB = 1783.6499 1-4 EEL = 24331.5715 VDWAALS = 52708.6055 EELEC = -485487.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 381180.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317996.0546 EKtot = 77987.7778 EPtot = -395983.8324 BOND = 1406.6408 ANGLE = 3766.4497 DIHED = 5427.2850 1-4 NB = 1783.4079 1-4 EEL = 24289.7138 VDWAALS = 52731.6636 EELEC = -485388.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 381181.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317997.9519 EKtot = 78135.5555 EPtot = -396133.5074 BOND = 1375.4824 ANGLE = 3705.6224 DIHED = 5379.1461 1-4 NB = 1796.2367 1-4 EEL = 24350.0370 VDWAALS = 52213.8844 EELEC = -484953.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 381182.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317996.3009 EKtot = 78220.9057 EPtot = -396217.2066 BOND = 1412.4847 ANGLE = 3661.0737 DIHED = 5392.3119 1-4 NB = 1827.3311 1-4 EEL = 24388.1961 VDWAALS = 51825.7558 EELEC = -484724.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 381183.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317997.9308 EKtot = 78273.7022 EPtot = -396271.6330 BOND = 1417.4735 ANGLE = 3731.4860 DIHED = 5420.8109 1-4 NB = 1794.5881 1-4 EEL = 24367.5927 VDWAALS = 52553.7997 EELEC = -485557.3839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 381184.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -317998.2480 EKtot = 77925.3066 EPtot = -395923.5546 BOND = 1438.8511 ANGLE = 3801.8416 DIHED = 5386.6933 1-4 NB = 1771.2634 1-4 EEL = 24368.2544 VDWAALS = 52232.9650 EELEC = -484923.4233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 381185.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -317996.8954 EKtot = 77817.5147 EPtot = -395814.4101 BOND = 1442.3124 ANGLE = 3745.4095 DIHED = 5388.8616 1-4 NB = 1787.8787 1-4 EEL = 24330.3188 VDWAALS = 52033.1815 EELEC = -484542.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7744E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 381186.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317996.0412 EKtot = 78204.7526 EPtot = -396200.7938 BOND = 1362.6764 ANGLE = 3743.6645 DIHED = 5399.1792 1-4 NB = 1829.0389 1-4 EEL = 24384.8374 VDWAALS = 52690.8229 EELEC = -485611.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 381187.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317995.6925 EKtot = 78114.7344 EPtot = -396110.4269 BOND = 1417.6781 ANGLE = 3730.9732 DIHED = 5377.1983 1-4 NB = 1798.4878 1-4 EEL = 24390.6378 VDWAALS = 52540.1411 EELEC = -485365.5430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 381188.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317998.7600 EKtot = 78186.1908 EPtot = -396184.9509 BOND = 1408.9208 ANGLE = 3650.1192 DIHED = 5358.8265 1-4 NB = 1828.0406 1-4 EEL = 24387.7208 VDWAALS = 51942.4012 EELEC = -484760.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 381189.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317996.3728 EKtot = 78159.6230 EPtot = -396155.9958 BOND = 1425.3910 ANGLE = 3703.8021 DIHED = 5374.4875 1-4 NB = 1819.7228 1-4 EEL = 24438.6950 VDWAALS = 52474.2098 EELEC = -485392.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 381190.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -317998.2090 EKtot = 78399.1875 EPtot = -396397.3965 BOND = 1371.2332 ANGLE = 3681.3697 DIHED = 5388.4832 1-4 NB = 1800.7287 1-4 EEL = 24487.8523 VDWAALS = 52639.5142 EELEC = -485766.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 381191.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317994.7913 EKtot = 78251.9998 EPtot = -396246.7911 BOND = 1387.8113 ANGLE = 3716.1472 DIHED = 5386.0187 1-4 NB = 1785.0856 1-4 EEL = 24358.4316 VDWAALS = 52698.2388 EELEC = -485578.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 381192.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317995.4985 EKtot = 78016.4776 EPtot = -396011.9761 BOND = 1391.4703 ANGLE = 3720.8289 DIHED = 5423.6718 1-4 NB = 1769.7804 1-4 EEL = 24364.6505 VDWAALS = 51929.3478 EELEC = -484611.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 381193.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -317996.2646 EKtot = 78454.1039 EPtot = -396450.3685 BOND = 1372.8301 ANGLE = 3726.8359 DIHED = 5395.0826 1-4 NB = 1789.0396 1-4 EEL = 24406.4107 VDWAALS = 52549.5268 EELEC = -485690.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 381194.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -317998.0931 EKtot = 78388.4934 EPtot = -396386.5865 BOND = 1378.3974 ANGLE = 3661.0269 DIHED = 5396.0569 1-4 NB = 1803.7029 1-4 EEL = 24440.0528 VDWAALS = 52218.0151 EELEC = -485283.8384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 381195.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317995.8843 EKtot = 77976.7147 EPtot = -395972.5990 BOND = 1377.4504 ANGLE = 3662.4976 DIHED = 5371.9633 1-4 NB = 1787.6205 1-4 EEL = 24365.2204 VDWAALS = 52201.4559 EELEC = -484738.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 381196.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317995.2753 EKtot = 78150.3789 EPtot = -396145.6543 BOND = 1374.3955 ANGLE = 3802.4086 DIHED = 5353.9513 1-4 NB = 1792.5992 1-4 EEL = 24337.2560 VDWAALS = 52223.4802 EELEC = -485029.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 381197.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317996.0349 EKtot = 78194.3330 EPtot = -396190.3679 BOND = 1404.2029 ANGLE = 3693.8361 DIHED = 5386.5117 1-4 NB = 1836.5327 1-4 EEL = 24390.6811 VDWAALS = 52287.5692 EELEC = -485189.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 381198.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317997.6615 EKtot = 78299.8562 EPtot = -396297.5177 BOND = 1412.2736 ANGLE = 3687.7047 DIHED = 5414.7271 1-4 NB = 1796.7279 1-4 EEL = 24315.1009 VDWAALS = 52006.4419 EELEC = -484930.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 381199.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317995.4361 EKtot = 78070.9385 EPtot = -396066.3746 BOND = 1378.2371 ANGLE = 3719.2312 DIHED = 5426.7412 1-4 NB = 1816.8102 1-4 EEL = 24339.2160 VDWAALS = 52672.7658 EELEC = -485419.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 381200.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317998.7368 EKtot = 78105.3569 EPtot = -396104.0937 BOND = 1345.5533 ANGLE = 3724.0515 DIHED = 5416.2731 1-4 NB = 1808.9391 1-4 EEL = 24312.4640 VDWAALS = 52473.4533 EELEC = -485184.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 381201.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317996.4941 EKtot = 78165.4336 EPtot = -396161.9277 BOND = 1400.7391 ANGLE = 3627.7709 DIHED = 5454.5298 1-4 NB = 1805.6998 1-4 EEL = 24366.3541 VDWAALS = 52491.6930 EELEC = -485308.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 381202.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -317996.0170 EKtot = 77863.6055 EPtot = -395859.6226 BOND = 1441.3765 ANGLE = 3612.0678 DIHED = 5429.7282 1-4 NB = 1795.8531 1-4 EEL = 24405.9672 VDWAALS = 52112.4255 EELEC = -484657.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 381203.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -317996.0374 EKtot = 78477.4183 EPtot = -396473.4557 BOND = 1403.7388 ANGLE = 3708.9293 DIHED = 5391.9952 1-4 NB = 1808.5969 1-4 EEL = 24440.4489 VDWAALS = 52719.3796 EELEC = -485946.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 381204.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317995.4729 EKtot = 78145.1465 EPtot = -396140.6194 BOND = 1416.5935 ANGLE = 3676.2908 DIHED = 5355.5721 1-4 NB = 1785.6635 1-4 EEL = 24376.1970 VDWAALS = 53010.2988 EELEC = -485761.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 381205.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317996.5835 EKtot = 78264.5296 EPtot = -396261.1131 BOND = 1457.9327 ANGLE = 3677.5553 DIHED = 5371.4925 1-4 NB = 1773.8213 1-4 EEL = 24287.3881 VDWAALS = 52741.6354 EELEC = -485570.9384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 381206.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317997.5816 EKtot = 78076.9336 EPtot = -396074.5152 BOND = 1413.6820 ANGLE = 3696.8715 DIHED = 5394.4336 1-4 NB = 1780.0059 1-4 EEL = 24405.0204 VDWAALS = 52545.9279 EELEC = -485310.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 381207.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -317997.8844 EKtot = 78340.6776 EPtot = -396338.5620 BOND = 1414.8136 ANGLE = 3749.4886 DIHED = 5403.8646 1-4 NB = 1785.1090 1-4 EEL = 24371.5667 VDWAALS = 52176.5444 EELEC = -485239.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 381208.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317996.7369 EKtot = 78371.6179 EPtot = -396368.3548 BOND = 1426.7245 ANGLE = 3740.0304 DIHED = 5400.5822 1-4 NB = 1771.8778 1-4 EEL = 24366.4968 VDWAALS = 52656.7786 EELEC = -485730.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 381209.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317998.0783 EKtot = 78080.4209 EPtot = -396078.4991 BOND = 1349.4248 ANGLE = 3679.5819 DIHED = 5361.1856 1-4 NB = 1805.3088 1-4 EEL = 24342.1348 VDWAALS = 52641.7799 EELEC = -485257.9149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 381210.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317994.9215 EKtot = 77912.3975 EPtot = -395907.3190 BOND = 1408.5101 ANGLE = 3728.9231 DIHED = 5407.1178 1-4 NB = 1804.8543 1-4 EEL = 24320.3114 VDWAALS = 52066.4291 EELEC = -484643.4648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 381211.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -317996.6398 EKtot = 77926.5678 EPtot = -395923.2076 BOND = 1392.2985 ANGLE = 3692.4524 DIHED = 5428.1934 1-4 NB = 1793.1629 1-4 EEL = 24285.7470 VDWAALS = 53296.2873 EELEC = -485811.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 381212.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317996.1374 EKtot = 78124.1083 EPtot = -396120.2457 BOND = 1362.7615 ANGLE = 3624.4492 DIHED = 5392.5407 1-4 NB = 1798.2377 1-4 EEL = 24339.3432 VDWAALS = 52116.6178 EELEC = -484754.1958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 381213.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -317996.3625 EKtot = 77975.0935 EPtot = -395971.4561 BOND = 1326.7236 ANGLE = 3742.8656 DIHED = 5347.5897 1-4 NB = 1803.2645 1-4 EEL = 24325.1938 VDWAALS = 52587.3462 EELEC = -485104.4395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 381214.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.1865 EKtot = 78102.6982 EPtot = -396099.8847 BOND = 1402.5598 ANGLE = 3699.6272 DIHED = 5373.6602 1-4 NB = 1775.5039 1-4 EEL = 24311.0289 VDWAALS = 52252.8155 EELEC = -484915.0802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 381215.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -317995.1549 EKtot = 77854.9729 EPtot = -395850.1278 BOND = 1413.7803 ANGLE = 3707.6645 DIHED = 5399.8513 1-4 NB = 1781.5911 1-4 EEL = 24337.5530 VDWAALS = 52344.8459 EELEC = -484835.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 381216.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317996.0523 EKtot = 78007.5040 EPtot = -396003.5564 BOND = 1327.7027 ANGLE = 3679.1351 DIHED = 5443.3089 1-4 NB = 1783.8571 1-4 EEL = 24385.6530 VDWAALS = 52507.9999 EELEC = -485131.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 381217.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317997.2844 EKtot = 78212.9866 EPtot = -396210.2710 BOND = 1403.4650 ANGLE = 3651.9219 DIHED = 5444.5394 1-4 NB = 1783.4949 1-4 EEL = 24319.9488 VDWAALS = 52848.4990 EELEC = -485662.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 381218.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -317998.1474 EKtot = 78463.9205 EPtot = -396462.0679 BOND = 1396.8840 ANGLE = 3695.2705 DIHED = 5370.5174 1-4 NB = 1786.5021 1-4 EEL = 24384.7822 VDWAALS = 52341.6392 EELEC = -485437.6632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 381219.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317997.9092 EKtot = 78056.6830 EPtot = -396054.5923 BOND = 1359.5626 ANGLE = 3730.3613 DIHED = 5384.2095 1-4 NB = 1779.8195 1-4 EEL = 24333.3479 VDWAALS = 52226.8751 EELEC = -484868.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 381220.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -317996.1807 EKtot = 78412.2571 EPtot = -396408.4378 BOND = 1415.6274 ANGLE = 3717.6652 DIHED = 5444.1744 1-4 NB = 1759.7866 1-4 EEL = 24352.3763 VDWAALS = 52510.0448 EELEC = -485608.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 381221.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317997.4129 EKtot = 78345.5215 EPtot = -396342.9344 BOND = 1395.3416 ANGLE = 3642.1962 DIHED = 5348.3068 1-4 NB = 1791.3610 1-4 EEL = 24337.8736 VDWAALS = 52367.0018 EELEC = -485225.0154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 381222.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317996.6298 EKtot = 78106.0732 EPtot = -396102.7029 BOND = 1349.1695 ANGLE = 3747.9170 DIHED = 5415.5033 1-4 NB = 1770.2647 1-4 EEL = 24322.4685 VDWAALS = 52567.1065 EELEC = -485275.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 381223.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -317997.8830 EKtot = 78419.6188 EPtot = -396417.5018 BOND = 1368.3306 ANGLE = 3745.1610 DIHED = 5405.8341 1-4 NB = 1797.7085 1-4 EEL = 24324.1410 VDWAALS = 52508.8333 EELEC = -485567.5105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 381224.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317997.7811 EKtot = 78193.9161 EPtot = -396191.6972 BOND = 1423.1699 ANGLE = 3680.0531 DIHED = 5377.8291 1-4 NB = 1781.1436 1-4 EEL = 24350.1517 VDWAALS = 52295.7623 EELEC = -485099.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 381225.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -317996.7100 EKtot = 77954.1158 EPtot = -395950.8258 BOND = 1363.1847 ANGLE = 3702.6344 DIHED = 5460.5668 1-4 NB = 1796.2023 1-4 EEL = 24370.8740 VDWAALS = 52456.2930 EELEC = -485100.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 381226.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317995.3001 EKtot = 78195.7657 EPtot = -396191.0657 BOND = 1355.8026 ANGLE = 3748.5524 DIHED = 5429.2699 1-4 NB = 1797.6691 1-4 EEL = 24334.2077 VDWAALS = 52656.0186 EELEC = -485512.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 381227.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317996.2723 EKtot = 78147.4747 EPtot = -396143.7470 BOND = 1393.1380 ANGLE = 3753.7448 DIHED = 5415.7055 1-4 NB = 1794.7379 1-4 EEL = 24350.0178 VDWAALS = 52524.9235 EELEC = -485376.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 381228.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317997.5102 EKtot = 78240.7014 EPtot = -396238.2116 BOND = 1341.0374 ANGLE = 3822.9180 DIHED = 5415.7902 1-4 NB = 1778.5462 1-4 EEL = 24382.1908 VDWAALS = 52377.2245 EELEC = -485355.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 381229.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317997.6915 EKtot = 78279.7191 EPtot = -396277.4107 BOND = 1412.8889 ANGLE = 3721.0292 DIHED = 5420.8469 1-4 NB = 1792.1495 1-4 EEL = 24344.6419 VDWAALS = 52263.2666 EELEC = -485232.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 381230.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317995.1008 EKtot = 77963.2189 EPtot = -395958.3198 BOND = 1403.5677 ANGLE = 3752.8335 DIHED = 5435.1194 1-4 NB = 1781.5889 1-4 EEL = 24285.9412 VDWAALS = 52424.1921 EELEC = -485041.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 381231.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -317995.1308 EKtot = 77946.6563 EPtot = -395941.7872 BOND = 1358.4692 ANGLE = 3773.5940 DIHED = 5399.6126 1-4 NB = 1774.7678 1-4 EEL = 24289.7916 VDWAALS = 52775.9573 EELEC = -485313.9796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 381232.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -317995.8465 EKtot = 77773.7261 EPtot = -395769.5727 BOND = 1363.4391 ANGLE = 3711.6813 DIHED = 5384.5989 1-4 NB = 1791.7258 1-4 EEL = 24372.7938 VDWAALS = 51645.6857 EELEC = -484039.4973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 381233.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -317996.7308 EKtot = 78372.8266 EPtot = -396369.5573 BOND = 1422.1415 ANGLE = 3710.3126 DIHED = 5397.1020 1-4 NB = 1756.0020 1-4 EEL = 24325.6411 VDWAALS = 52455.1529 EELEC = -485435.9095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 381234.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -317995.6095 EKtot = 77883.9772 EPtot = -395879.5867 BOND = 1377.3593 ANGLE = 3737.8653 DIHED = 5395.4521 1-4 NB = 1796.9480 1-4 EEL = 24414.3898 VDWAALS = 52281.9571 EELEC = -484883.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 381235.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -317997.9760 EKtot = 77822.9007 EPtot = -395820.8767 BOND = 1398.1564 ANGLE = 3689.7608 DIHED = 5436.9237 1-4 NB = 1793.5963 1-4 EEL = 24390.3593 VDWAALS = 52498.2306 EELEC = -485027.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 381236.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317997.3397 EKtot = 78007.4530 EPtot = -396004.7927 BOND = 1417.2129 ANGLE = 3758.9486 DIHED = 5383.4156 1-4 NB = 1765.4321 1-4 EEL = 24311.2564 VDWAALS = 52237.1515 EELEC = -484878.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 381237.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317996.1321 EKtot = 77914.0259 EPtot = -395910.1580 BOND = 1414.8184 ANGLE = 3743.2788 DIHED = 5404.7118 1-4 NB = 1803.9105 1-4 EEL = 24351.9831 VDWAALS = 52430.1737 EELEC = -485059.0343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 381238.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317997.6012 EKtot = 78438.9451 EPtot = -396436.5463 BOND = 1309.4750 ANGLE = 3733.9554 DIHED = 5378.5497 1-4 NB = 1795.8122 1-4 EEL = 24333.7226 VDWAALS = 52992.9209 EELEC = -485980.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 381239.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -317996.2044 EKtot = 78326.5199 EPtot = -396322.7243 BOND = 1389.0235 ANGLE = 3683.5014 DIHED = 5389.8928 1-4 NB = 1781.8711 1-4 EEL = 24443.5726 VDWAALS = 52671.0254 EELEC = -485681.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 381240.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317995.9971 EKtot = 78187.3731 EPtot = -396183.3702 BOND = 1398.3892 ANGLE = 3662.8944 DIHED = 5379.5353 1-4 NB = 1792.1031 1-4 EEL = 24403.4020 VDWAALS = 52233.7182 EELEC = -485053.4124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7093E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 381241.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317996.6822 EKtot = 78038.0546 EPtot = -396034.7368 BOND = 1333.7105 ANGLE = 3776.7447 DIHED = 5395.5800 1-4 NB = 1785.9552 1-4 EEL = 24404.0941 VDWAALS = 52328.9642 EELEC = -485059.7855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 381242.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317997.0931 EKtot = 78131.9148 EPtot = -396129.0079 BOND = 1373.7683 ANGLE = 3638.0478 DIHED = 5428.8985 1-4 NB = 1810.8134 1-4 EEL = 24454.7381 VDWAALS = 52558.5385 EELEC = -485393.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 381243.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317995.8446 EKtot = 78049.0622 EPtot = -396044.9068 BOND = 1403.8736 ANGLE = 3733.0918 DIHED = 5387.4708 1-4 NB = 1793.6022 1-4 EEL = 24290.2451 VDWAALS = 52260.1815 EELEC = -484913.3718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 381244.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317996.4659 EKtot = 78232.3327 EPtot = -396228.7986 BOND = 1405.4914 ANGLE = 3716.8512 DIHED = 5358.7565 1-4 NB = 1811.4332 1-4 EEL = 24406.3241 VDWAALS = 52431.8017 EELEC = -485359.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 381245.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317996.6241 EKtot = 78200.0099 EPtot = -396196.6339 BOND = 1417.4573 ANGLE = 3721.8380 DIHED = 5413.6692 1-4 NB = 1781.2781 1-4 EEL = 24325.1478 VDWAALS = 52117.6760 EELEC = -484973.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 381246.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317995.1820 EKtot = 77996.9424 EPtot = -395992.1244 BOND = 1400.6736 ANGLE = 3737.2152 DIHED = 5438.4475 1-4 NB = 1796.9568 1-4 EEL = 24357.4324 VDWAALS = 52096.7819 EELEC = -484819.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 381247.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317996.6340 EKtot = 78264.3796 EPtot = -396261.0136 BOND = 1433.9353 ANGLE = 3754.9750 DIHED = 5371.9682 1-4 NB = 1793.3493 1-4 EEL = 24339.0315 VDWAALS = 52516.4155 EELEC = -485470.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 381248.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317996.0042 EKtot = 77991.0189 EPtot = -395987.0231 BOND = 1405.1467 ANGLE = 3736.8808 DIHED = 5386.1736 1-4 NB = 1791.4392 1-4 EEL = 24367.4487 VDWAALS = 52857.8776 EELEC = -485531.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 381249.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317997.2921 EKtot = 78089.8103 EPtot = -396087.1024 BOND = 1361.6216 ANGLE = 3742.4008 DIHED = 5404.2611 1-4 NB = 1772.6213 1-4 EEL = 24341.5075 VDWAALS = 52554.0165 EELEC = -485263.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 381250.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -317998.7970 EKtot = 78459.1628 EPtot = -396457.9598 BOND = 1393.4062 ANGLE = 3604.4054 DIHED = 5361.1940 1-4 NB = 1790.4970 1-4 EEL = 24369.2799 VDWAALS = 52365.8837 EELEC = -485342.6260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 381251.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317997.0802 EKtot = 78240.4554 EPtot = -396237.5356 BOND = 1378.1933 ANGLE = 3668.4641 DIHED = 5383.9298 1-4 NB = 1780.0926 1-4 EEL = 24378.4335 VDWAALS = 52184.8542 EELEC = -485011.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 381252.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317997.1543 EKtot = 78068.1615 EPtot = -396065.3158 BOND = 1403.8375 ANGLE = 3651.2626 DIHED = 5361.1674 1-4 NB = 1786.2210 1-4 EEL = 24410.8412 VDWAALS = 53114.2425 EELEC = -485792.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 381253.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317996.5772 EKtot = 78229.0901 EPtot = -396225.6673 BOND = 1436.4112 ANGLE = 3693.5870 DIHED = 5394.3296 1-4 NB = 1754.0338 1-4 EEL = 24300.1341 VDWAALS = 52539.4473 EELEC = -485343.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 381254.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317998.3491 EKtot = 78172.8258 EPtot = -396171.1749 BOND = 1394.9019 ANGLE = 3662.0545 DIHED = 5371.9939 1-4 NB = 1796.0169 1-4 EEL = 24433.5715 VDWAALS = 52702.5088 EELEC = -485532.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 381255.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317996.3124 EKtot = 78135.6164 EPtot = -396131.9288 BOND = 1437.3920 ANGLE = 3697.3613 DIHED = 5394.7477 1-4 NB = 1799.2797 1-4 EEL = 24350.7843 VDWAALS = 53166.4204 EELEC = -485977.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 381256.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317996.6114 EKtot = 78048.5943 EPtot = -396045.2057 BOND = 1411.4765 ANGLE = 3670.3673 DIHED = 5420.2645 1-4 NB = 1790.3104 1-4 EEL = 24369.1240 VDWAALS = 52103.3022 EELEC = -484810.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 381257.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317997.2054 EKtot = 78049.5188 EPtot = -396046.7242 BOND = 1431.6100 ANGLE = 3642.2648 DIHED = 5383.4321 1-4 NB = 1804.3896 1-4 EEL = 24371.8643 VDWAALS = 52657.5033 EELEC = -485337.7883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 381258.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -317995.7898 EKtot = 77954.3204 EPtot = -395950.1102 BOND = 1370.8088 ANGLE = 3735.6697 DIHED = 5424.8468 1-4 NB = 1757.9211 1-4 EEL = 24356.4465 VDWAALS = 52034.6536 EELEC = -484630.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 381259.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317997.1214 EKtot = 78165.2199 EPtot = -396162.3413 BOND = 1453.3908 ANGLE = 3653.2245 DIHED = 5380.3864 1-4 NB = 1766.5416 1-4 EEL = 24351.2890 VDWAALS = 52627.0555 EELEC = -485394.2292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 381260.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317997.4133 EKtot = 78112.2414 EPtot = -396109.6547 BOND = 1419.0155 ANGLE = 3625.3004 DIHED = 5377.9533 1-4 NB = 1806.3310 1-4 EEL = 24289.7754 VDWAALS = 53067.9499 EELEC = -485695.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 381261.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317995.2736 EKtot = 78109.2894 EPtot = -396104.5630 BOND = 1381.7319 ANGLE = 3627.3375 DIHED = 5385.7850 1-4 NB = 1807.8687 1-4 EEL = 24353.0275 VDWAALS = 52608.7594 EELEC = -485269.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 381262.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317997.8366 EKtot = 78456.5977 EPtot = -396454.4344 BOND = 1299.5495 ANGLE = 3688.9263 DIHED = 5395.5040 1-4 NB = 1794.8297 1-4 EEL = 24370.0346 VDWAALS = 52532.6303 EELEC = -485535.9089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 381263.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -317995.8680 EKtot = 77849.6807 EPtot = -395845.5487 BOND = 1398.1195 ANGLE = 3682.7547 DIHED = 5349.6914 1-4 NB = 1774.1911 1-4 EEL = 24316.0069 VDWAALS = 52497.7373 EELEC = -484864.0496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 381264.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317997.4461 EKtot = 78324.1796 EPtot = -396321.6257 BOND = 1371.0168 ANGLE = 3653.7043 DIHED = 5387.9248 1-4 NB = 1789.9984 1-4 EEL = 24380.7585 VDWAALS = 52851.3873 EELEC = -485756.4157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 381265.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -317997.0811 EKtot = 78364.0584 EPtot = -396361.1396 BOND = 1415.5363 ANGLE = 3635.5542 DIHED = 5402.2084 1-4 NB = 1807.8520 1-4 EEL = 24404.2224 VDWAALS = 52311.8701 EELEC = -485338.3830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1777E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 381266.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317997.8726 EKtot = 78205.3879 EPtot = -396203.2605 BOND = 1427.3470 ANGLE = 3602.3834 DIHED = 5375.6724 1-4 NB = 1786.9599 1-4 EEL = 24333.3716 VDWAALS = 52662.7354 EELEC = -485391.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 381267.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317996.8284 EKtot = 78046.5580 EPtot = -396043.3863 BOND = 1425.4297 ANGLE = 3614.2895 DIHED = 5437.4395 1-4 NB = 1795.5478 1-4 EEL = 24368.8013 VDWAALS = 52104.1537 EELEC = -484789.0478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 381268.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -317997.3417 EKtot = 77888.4386 EPtot = -395885.7803 BOND = 1348.8108 ANGLE = 3664.4582 DIHED = 5388.1584 1-4 NB = 1800.8828 1-4 EEL = 24379.5058 VDWAALS = 51993.7500 EELEC = -484461.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 381269.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -317994.5861 EKtot = 77966.0542 EPtot = -395960.6402 BOND = 1419.2600 ANGLE = 3746.1827 DIHED = 5384.3243 1-4 NB = 1763.8477 1-4 EEL = 24294.4463 VDWAALS = 52224.0038 EELEC = -484792.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 381270.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317997.3827 EKtot = 78312.1174 EPtot = -396309.5001 BOND = 1350.8698 ANGLE = 3680.5435 DIHED = 5441.8582 1-4 NB = 1803.8769 1-4 EEL = 24373.8603 VDWAALS = 52109.6659 EELEC = -485070.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 381271.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317996.7270 EKtot = 78180.0634 EPtot = -396176.7904 BOND = 1334.3363 ANGLE = 3703.0569 DIHED = 5390.6766 1-4 NB = 1805.0185 1-4 EEL = 24382.8360 VDWAALS = 52183.4165 EELEC = -484976.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 381272.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317995.9740 EKtot = 77995.3083 EPtot = -395991.2822 BOND = 1424.3036 ANGLE = 3749.2506 DIHED = 5402.3566 1-4 NB = 1774.9378 1-4 EEL = 24405.5741 VDWAALS = 52529.8780 EELEC = -485277.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 381273.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317995.2495 EKtot = 78164.0919 EPtot = -396159.3414 BOND = 1456.4212 ANGLE = 3660.5379 DIHED = 5391.3952 1-4 NB = 1789.6290 1-4 EEL = 24444.2208 VDWAALS = 52329.6807 EELEC = -485231.2261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 381274.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317997.3915 EKtot = 78139.0511 EPtot = -396136.4425 BOND = 1408.6563 ANGLE = 3635.7403 DIHED = 5380.5498 1-4 NB = 1823.5624 1-4 EEL = 24397.4881 VDWAALS = 52446.4507 EELEC = -485228.8903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 381275.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317997.2620 EKtot = 78250.6097 EPtot = -396247.8717 BOND = 1351.2168 ANGLE = 3712.6082 DIHED = 5391.4592 1-4 NB = 1797.5634 1-4 EEL = 24356.8614 VDWAALS = 51920.4610 EELEC = -484778.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 381276.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317997.1435 EKtot = 78062.2295 EPtot = -396059.3730 BOND = 1368.1398 ANGLE = 3696.5679 DIHED = 5414.3746 1-4 NB = 1802.9321 1-4 EEL = 24422.8561 VDWAALS = 52042.1249 EELEC = -484806.3684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 381277.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317995.4858 EKtot = 77989.7089 EPtot = -395985.1947 BOND = 1381.7532 ANGLE = 3739.4829 DIHED = 5395.3549 1-4 NB = 1779.8489 1-4 EEL = 24416.7070 VDWAALS = 52008.5737 EELEC = -484706.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 381278.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317997.4577 EKtot = 78243.2117 EPtot = -396240.6695 BOND = 1408.6445 ANGLE = 3756.8063 DIHED = 5363.1234 1-4 NB = 1805.6443 1-4 EEL = 24359.2438 VDWAALS = 52516.1340 EELEC = -485450.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 381279.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -317996.7217 EKtot = 77955.6334 EPtot = -395952.3551 BOND = 1332.4937 ANGLE = 3716.1096 DIHED = 5362.2638 1-4 NB = 1799.3198 1-4 EEL = 24422.7057 VDWAALS = 52572.5811 EELEC = -485157.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 381280.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -317998.0887 EKtot = 78305.6902 EPtot = -396303.7789 BOND = 1360.4674 ANGLE = 3701.9284 DIHED = 5404.3708 1-4 NB = 1809.3949 1-4 EEL = 24362.8448 VDWAALS = 52484.3289 EELEC = -485427.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 381281.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317997.7740 EKtot = 78206.3905 EPtot = -396204.1645 BOND = 1439.3844 ANGLE = 3751.1917 DIHED = 5367.4528 1-4 NB = 1771.1480 1-4 EEL = 24355.5491 VDWAALS = 51925.2799 EELEC = -484814.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 381282.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -317996.5881 EKtot = 77997.8148 EPtot = -395994.4030 BOND = 1425.5534 ANGLE = 3627.9576 DIHED = 5409.8896 1-4 NB = 1813.0782 1-4 EEL = 24434.3008 VDWAALS = 52754.4017 EELEC = -485459.5842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 381283.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -317995.4682 EKtot = 77834.6193 EPtot = -395830.0875 BOND = 1415.7032 ANGLE = 3690.5275 DIHED = 5367.2156 1-4 NB = 1784.9676 1-4 EEL = 24394.3107 VDWAALS = 52119.9630 EELEC = -484602.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 381284.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -317996.2698 EKtot = 77900.0377 EPtot = -395896.3075 BOND = 1476.6408 ANGLE = 3650.5123 DIHED = 5365.7444 1-4 NB = 1771.2222 1-4 EEL = 24397.1631 VDWAALS = 52256.4378 EELEC = -484814.0280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 381285.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317996.8789 EKtot = 78146.7108 EPtot = -396143.5897 BOND = 1405.0785 ANGLE = 3635.7576 DIHED = 5387.4027 1-4 NB = 1817.3417 1-4 EEL = 24383.9182 VDWAALS = 52305.2915 EELEC = -485078.3800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 381286.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317995.5597 EKtot = 78255.6303 EPtot = -396251.1900 BOND = 1354.6051 ANGLE = 3655.5546 DIHED = 5432.0709 1-4 NB = 1791.4732 1-4 EEL = 24430.2112 VDWAALS = 52560.0113 EELEC = -485475.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 381287.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -317996.1219 EKtot = 78411.9954 EPtot = -396408.1173 BOND = 1403.2136 ANGLE = 3724.3310 DIHED = 5395.8606 1-4 NB = 1806.5468 1-4 EEL = 24358.0136 VDWAALS = 52744.0810 EELEC = -485840.1638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 381288.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317997.2999 EKtot = 78218.5360 EPtot = -396215.8359 BOND = 1424.5164 ANGLE = 3696.7440 DIHED = 5424.4866 1-4 NB = 1777.2324 1-4 EEL = 24380.7765 VDWAALS = 52885.4795 EELEC = -485805.0713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 381289.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317996.4100 EKtot = 78265.1987 EPtot = -396261.6088 BOND = 1408.3756 ANGLE = 3697.6240 DIHED = 5428.0759 1-4 NB = 1766.1934 1-4 EEL = 24353.5424 VDWAALS = 52668.4902 EELEC = -485583.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 381290.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317995.4189 EKtot = 78177.7077 EPtot = -396173.1266 BOND = 1381.0277 ANGLE = 3781.3522 DIHED = 5388.7638 1-4 NB = 1788.3775 1-4 EEL = 24383.3990 VDWAALS = 52258.5888 EELEC = -485154.6356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 381291.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317998.0039 EKtot = 78220.5607 EPtot = -396218.5645 BOND = 1416.1142 ANGLE = 3723.9363 DIHED = 5348.2516 1-4 NB = 1811.4770 1-4 EEL = 24376.7890 VDWAALS = 52611.3883 EELEC = -485506.5209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 381292.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -317996.1417 EKtot = 77958.3502 EPtot = -395954.4919 BOND = 1369.2256 ANGLE = 3693.1904 DIHED = 5399.9125 1-4 NB = 1800.5872 1-4 EEL = 24376.9800 VDWAALS = 52229.6630 EELEC = -484824.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 381293.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317996.7203 EKtot = 78308.0426 EPtot = -396304.7629 BOND = 1396.7510 ANGLE = 3759.5422 DIHED = 5385.6369 1-4 NB = 1773.0212 1-4 EEL = 24343.5915 VDWAALS = 52501.2607 EELEC = -485464.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 381294.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317998.1823 EKtot = 78153.7708 EPtot = -396151.9531 BOND = 1402.2461 ANGLE = 3749.9829 DIHED = 5393.5554 1-4 NB = 1780.6101 1-4 EEL = 24470.1851 VDWAALS = 52969.2077 EELEC = -485917.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 381295.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -317996.0897 EKtot = 77832.7259 EPtot = -395828.8155 BOND = 1417.1569 ANGLE = 3763.2867 DIHED = 5400.4413 1-4 NB = 1793.4099 1-4 EEL = 24394.3654 VDWAALS = 52149.7269 EELEC = -484747.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 381296.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -317997.5427 EKtot = 77748.9114 EPtot = -395746.4541 BOND = 1352.6910 ANGLE = 3741.7500 DIHED = 5400.3889 1-4 NB = 1806.7472 1-4 EEL = 24413.2989 VDWAALS = 52146.7436 EELEC = -484608.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 381297.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317997.0271 EKtot = 78231.9951 EPtot = -396229.0222 BOND = 1363.0277 ANGLE = 3801.2122 DIHED = 5424.7088 1-4 NB = 1780.1818 1-4 EEL = 24325.5402 VDWAALS = 52744.2483 EELEC = -485667.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 381298.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317996.9446 EKtot = 78118.9594 EPtot = -396115.9040 BOND = 1382.7312 ANGLE = 3676.7311 DIHED = 5357.7682 1-4 NB = 1808.5003 1-4 EEL = 24403.1515 VDWAALS = 52058.7682 EELEC = -484803.5546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 381299.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317997.4479 EKtot = 77913.8321 EPtot = -395911.2800 BOND = 1348.3902 ANGLE = 3718.0086 DIHED = 5409.3452 1-4 NB = 1779.1585 1-4 EEL = 24363.6184 VDWAALS = 52698.0937 EELEC = -485227.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 381300.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317998.1596 EKtot = 78027.9195 EPtot = -396026.0791 BOND = 1373.5799 ANGLE = 3753.4712 DIHED = 5454.9733 1-4 NB = 1791.3256 1-4 EEL = 24328.5087 VDWAALS = 52573.6448 EELEC = -485301.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 381301.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317997.7842 EKtot = 78159.4665 EPtot = -396157.2507 BOND = 1380.5888 ANGLE = 3707.6071 DIHED = 5411.1542 1-4 NB = 1802.9224 1-4 EEL = 24326.6698 VDWAALS = 51784.7631 EELEC = -484570.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 381302.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317996.9225 EKtot = 78061.4275 EPtot = -396058.3500 BOND = 1435.8809 ANGLE = 3783.9874 DIHED = 5374.8654 1-4 NB = 1751.1421 1-4 EEL = 24299.5601 VDWAALS = 52412.4183 EELEC = -485116.2044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 381303.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317996.7592 EKtot = 78028.4379 EPtot = -396025.1971 BOND = 1405.7817 ANGLE = 3745.1947 DIHED = 5417.4855 1-4 NB = 1803.7903 1-4 EEL = 24410.9709 VDWAALS = 52316.2118 EELEC = -485124.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 381304.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317996.6027 EKtot = 78117.2300 EPtot = -396113.8327 BOND = 1419.2666 ANGLE = 3764.7528 DIHED = 5418.9401 1-4 NB = 1789.4740 1-4 EEL = 24370.6771 VDWAALS = 52185.9221 EELEC = -485062.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 381305.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317996.7851 EKtot = 78031.2360 EPtot = -396028.0211 BOND = 1394.9118 ANGLE = 3678.9639 DIHED = 5406.3111 1-4 NB = 1814.4901 1-4 EEL = 24368.3635 VDWAALS = 52210.8948 EELEC = -484901.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 381306.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317998.5001 EKtot = 78291.6675 EPtot = -396290.1676 BOND = 1407.9487 ANGLE = 3712.8952 DIHED = 5369.7384 1-4 NB = 1811.8980 1-4 EEL = 24388.2587 VDWAALS = 52569.2195 EELEC = -485550.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 381307.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317997.5594 EKtot = 78103.8844 EPtot = -396101.4437 BOND = 1390.3560 ANGLE = 3762.1905 DIHED = 5425.8078 1-4 NB = 1768.3096 1-4 EEL = 24361.8078 VDWAALS = 52439.8953 EELEC = -485249.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 381308.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317997.4271 EKtot = 78091.5074 EPtot = -396088.9344 BOND = 1387.9851 ANGLE = 3730.4352 DIHED = 5355.3328 1-4 NB = 1789.7517 1-4 EEL = 24384.1931 VDWAALS = 52213.1151 EELEC = -484949.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 381309.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317997.8197 EKtot = 78146.5014 EPtot = -396144.3212 BOND = 1386.9325 ANGLE = 3730.1132 DIHED = 5427.3596 1-4 NB = 1800.9426 1-4 EEL = 24354.5902 VDWAALS = 52062.8946 EELEC = -484907.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 381310.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.4555 EKtot = 78178.9138 EPtot = -396176.3693 BOND = 1419.4778 ANGLE = 3622.8416 DIHED = 5399.9252 1-4 NB = 1792.3089 1-4 EEL = 24392.8751 VDWAALS = 52757.9421 EELEC = -485561.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6343E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 381311.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -317997.9854 EKtot = 78423.7987 EPtot = -396421.7841 BOND = 1448.6387 ANGLE = 3606.9137 DIHED = 5390.4885 1-4 NB = 1810.9241 1-4 EEL = 24413.2843 VDWAALS = 52190.0027 EELEC = -485282.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 381312.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -317996.1790 EKtot = 78308.0065 EPtot = -396304.1855 BOND = 1409.8885 ANGLE = 3676.2626 DIHED = 5362.5449 1-4 NB = 1789.9578 1-4 EEL = 24370.2991 VDWAALS = 52485.2214 EELEC = -485398.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 381313.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317997.7802 EKtot = 78331.3963 EPtot = -396329.1766 BOND = 1411.1964 ANGLE = 3786.0419 DIHED = 5369.5557 1-4 NB = 1784.4726 1-4 EEL = 24340.5499 VDWAALS = 52757.8334 EELEC = -485778.8264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 381314.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317997.6723 EKtot = 78121.1836 EPtot = -396118.8559 BOND = 1331.0827 ANGLE = 3698.6330 DIHED = 5388.8285 1-4 NB = 1794.4639 1-4 EEL = 24352.5014 VDWAALS = 52549.4577 EELEC = -485233.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 381315.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317996.2582 EKtot = 78114.2505 EPtot = -396110.5087 BOND = 1405.1609 ANGLE = 3686.7591 DIHED = 5418.6416 1-4 NB = 1772.4207 1-4 EEL = 24341.7385 VDWAALS = 52497.1613 EELEC = -485232.3907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 381316.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317996.6900 EKtot = 78325.9750 EPtot = -396322.6650 BOND = 1362.2156 ANGLE = 3691.0579 DIHED = 5419.3938 1-4 NB = 1826.6637 1-4 EEL = 24397.6547 VDWAALS = 52840.2953 EELEC = -485859.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 381317.000 TEMP(K) = 299.77 PRESS = 0.0 Etot = -317995.3350 EKtot = 77637.9582 EPtot = -395633.2932 BOND = 1391.7966 ANGLE = 3678.4706 DIHED = 5459.5710 1-4 NB = 1783.6004 1-4 EEL = 24358.6580 VDWAALS = 52071.8437 EELEC = -484377.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 381318.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317995.9547 EKtot = 78120.0089 EPtot = -396115.9636 BOND = 1351.6646 ANGLE = 3695.0018 DIHED = 5410.2469 1-4 NB = 1831.5955 1-4 EEL = 24433.4931 VDWAALS = 52374.5610 EELEC = -485212.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 381319.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317997.1798 EKtot = 78310.0307 EPtot = -396307.2105 BOND = 1379.7760 ANGLE = 3726.0988 DIHED = 5427.7794 1-4 NB = 1768.6504 1-4 EEL = 24304.9744 VDWAALS = 52838.1045 EELEC = -485752.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 381320.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317995.9944 EKtot = 78289.7482 EPtot = -396285.7427 BOND = 1397.1422 ANGLE = 3677.1354 DIHED = 5361.2643 1-4 NB = 1833.7666 1-4 EEL = 24370.0147 VDWAALS = 52864.7025 EELEC = -485789.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 381321.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317997.7349 EKtot = 78296.2395 EPtot = -396293.9744 BOND = 1435.6537 ANGLE = 3686.5465 DIHED = 5335.6464 1-4 NB = 1775.5439 1-4 EEL = 24341.6694 VDWAALS = 52612.6400 EELEC = -485481.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3712E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 381322.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317996.5567 EKtot = 78164.7052 EPtot = -396161.2620 BOND = 1383.8056 ANGLE = 3717.8638 DIHED = 5376.0207 1-4 NB = 1821.6800 1-4 EEL = 24327.1102 VDWAALS = 52982.6640 EELEC = -485770.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 381323.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317995.9555 EKtot = 78239.9488 EPtot = -396235.9043 BOND = 1461.1487 ANGLE = 3724.3227 DIHED = 5366.3250 1-4 NB = 1756.7308 1-4 EEL = 24289.1082 VDWAALS = 52477.0544 EELEC = -485310.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 381324.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317996.4445 EKtot = 78138.9900 EPtot = -396135.4346 BOND = 1446.3891 ANGLE = 3665.0108 DIHED = 5382.5514 1-4 NB = 1792.9946 1-4 EEL = 24354.2187 VDWAALS = 52702.3551 EELEC = -485478.9544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 381325.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -317997.5600 EKtot = 78352.1098 EPtot = -396349.6698 BOND = 1380.1384 ANGLE = 3735.8875 DIHED = 5386.5610 1-4 NB = 1827.1100 1-4 EEL = 24363.8928 VDWAALS = 51896.4347 EELEC = -484939.6943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 381326.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317997.3263 EKtot = 78247.9612 EPtot = -396245.2875 BOND = 1342.4992 ANGLE = 3757.2623 DIHED = 5369.4753 1-4 NB = 1821.6013 1-4 EEL = 24394.4517 VDWAALS = 52599.6552 EELEC = -485530.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 381327.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317997.3698 EKtot = 78049.0236 EPtot = -396046.3934 BOND = 1400.9548 ANGLE = 3625.6352 DIHED = 5392.1365 1-4 NB = 1809.9431 1-4 EEL = 24453.6710 VDWAALS = 52238.7078 EELEC = -484967.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 381328.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -317996.7455 EKtot = 78383.5429 EPtot = -396380.2884 BOND = 1362.2052 ANGLE = 3716.8606 DIHED = 5373.4131 1-4 NB = 1788.6539 1-4 EEL = 24378.0083 VDWAALS = 52405.4251 EELEC = -485404.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 381329.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317997.9631 EKtot = 78118.4322 EPtot = -396116.3953 BOND = 1379.8462 ANGLE = 3686.6099 DIHED = 5445.8471 1-4 NB = 1792.2948 1-4 EEL = 24352.4125 VDWAALS = 52502.2370 EELEC = -485275.6428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 381330.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -317996.9989 EKtot = 77858.1125 EPtot = -395855.1115 BOND = 1398.9299 ANGLE = 3677.3780 DIHED = 5377.9677 1-4 NB = 1773.4672 1-4 EEL = 24371.6827 VDWAALS = 52372.2145 EELEC = -484826.7515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 381331.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317999.2391 EKtot = 78134.1883 EPtot = -396133.4274 BOND = 1382.8611 ANGLE = 3710.3162 DIHED = 5433.1180 1-4 NB = 1775.6903 1-4 EEL = 24291.6988 VDWAALS = 52592.1273 EELEC = -485319.2392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 381332.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -317997.1008 EKtot = 77804.9705 EPtot = -395802.0712 BOND = 1427.9661 ANGLE = 3646.5484 DIHED = 5368.6506 1-4 NB = 1813.9979 1-4 EEL = 24399.8132 VDWAALS = 52008.7395 EELEC = -484467.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 381333.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317996.4079 EKtot = 78301.0581 EPtot = -396297.4661 BOND = 1421.5318 ANGLE = 3664.9558 DIHED = 5396.8067 1-4 NB = 1787.4396 1-4 EEL = 24351.4314 VDWAALS = 52476.1392 EELEC = -485395.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 381334.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317996.8721 EKtot = 78111.1995 EPtot = -396108.0716 BOND = 1408.0473 ANGLE = 3739.2849 DIHED = 5394.2954 1-4 NB = 1821.5345 1-4 EEL = 24385.0381 VDWAALS = 52964.4631 EELEC = -485820.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 381335.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317996.5824 EKtot = 78083.5548 EPtot = -396080.1372 BOND = 1405.0798 ANGLE = 3701.7615 DIHED = 5342.3927 1-4 NB = 1773.0121 1-4 EEL = 24321.0874 VDWAALS = 52366.6427 EELEC = -484990.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 381336.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -317996.8836 EKtot = 78348.5515 EPtot = -396345.4351 BOND = 1415.6852 ANGLE = 3787.9256 DIHED = 5393.7223 1-4 NB = 1792.3862 1-4 EEL = 24379.8749 VDWAALS = 52442.9922 EELEC = -485558.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 381337.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317996.7269 EKtot = 78296.5522 EPtot = -396293.2791 BOND = 1418.2307 ANGLE = 3732.6023 DIHED = 5409.1006 1-4 NB = 1801.0481 1-4 EEL = 24379.8622 VDWAALS = 52323.4318 EELEC = -485357.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 381338.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317997.8039 EKtot = 78123.1770 EPtot = -396120.9809 BOND = 1427.8908 ANGLE = 3628.4630 DIHED = 5403.2178 1-4 NB = 1789.3783 1-4 EEL = 24476.5761 VDWAALS = 52299.8465 EELEC = -485146.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 381339.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317998.1435 EKtot = 78130.5344 EPtot = -396128.6779 BOND = 1400.9426 ANGLE = 3758.6805 DIHED = 5352.2514 1-4 NB = 1761.7840 1-4 EEL = 24289.5949 VDWAALS = 52663.9306 EELEC = -485355.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 381340.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317997.5149 EKtot = 78316.7192 EPtot = -396314.2342 BOND = 1433.3305 ANGLE = 3674.8874 DIHED = 5384.8508 1-4 NB = 1788.5264 1-4 EEL = 24361.2068 VDWAALS = 51996.7426 EELEC = -484953.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 381341.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -317996.0517 EKtot = 78424.4475 EPtot = -396420.4992 BOND = 1406.6402 ANGLE = 3776.2198 DIHED = 5366.9207 1-4 NB = 1794.2695 1-4 EEL = 24295.0570 VDWAALS = 52448.9503 EELEC = -485508.5568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 381342.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317997.7699 EKtot = 78168.4930 EPtot = -396166.2629 BOND = 1433.7796 ANGLE = 3743.0968 DIHED = 5427.2018 1-4 NB = 1802.6380 1-4 EEL = 24438.7537 VDWAALS = 52542.8250 EELEC = -485554.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 381343.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -317997.7461 EKtot = 78347.6481 EPtot = -396345.3942 BOND = 1424.3721 ANGLE = 3742.5907 DIHED = 5426.4720 1-4 NB = 1789.2445 1-4 EEL = 24421.0952 VDWAALS = 52545.4112 EELEC = -485694.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 381344.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317996.5354 EKtot = 78259.5213 EPtot = -396256.0568 BOND = 1415.3544 ANGLE = 3762.0516 DIHED = 5431.3872 1-4 NB = 1769.8691 1-4 EEL = 24383.7247 VDWAALS = 52204.8546 EELEC = -485223.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 381345.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -317998.2868 EKtot = 77984.1173 EPtot = -395982.4041 BOND = 1376.8228 ANGLE = 3735.9076 DIHED = 5380.7164 1-4 NB = 1807.0854 1-4 EEL = 24424.5854 VDWAALS = 52422.2331 EELEC = -485129.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 381346.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317997.6205 EKtot = 78123.6652 EPtot = -396121.2857 BOND = 1370.6341 ANGLE = 3740.9008 DIHED = 5404.1689 1-4 NB = 1796.1853 1-4 EEL = 24400.2948 VDWAALS = 51803.9417 EELEC = -484637.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 381347.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -317996.4049 EKtot = 77954.0329 EPtot = -395950.4378 BOND = 1389.4657 ANGLE = 3735.9246 DIHED = 5439.1623 1-4 NB = 1767.2067 1-4 EEL = 24360.9036 VDWAALS = 52052.6757 EELEC = -484695.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9357E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 381348.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -317994.9733 EKtot = 77904.4895 EPtot = -395899.4628 BOND = 1497.3684 ANGLE = 3699.7080 DIHED = 5372.9738 1-4 NB = 1769.1716 1-4 EEL = 24441.8029 VDWAALS = 52770.7355 EELEC = -485451.2229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 381349.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317997.0057 EKtot = 78204.1771 EPtot = -396201.1828 BOND = 1396.9525 ANGLE = 3668.6224 DIHED = 5420.8886 1-4 NB = 1781.0572 1-4 EEL = 24384.3009 VDWAALS = 52325.7774 EELEC = -485178.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 381350.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317995.2103 EKtot = 78191.8085 EPtot = -396187.0188 BOND = 1428.1926 ANGLE = 3726.1736 DIHED = 5419.7345 1-4 NB = 1785.8915 1-4 EEL = 24342.9232 VDWAALS = 52224.6393 EELEC = -485114.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 381351.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317997.9243 EKtot = 78006.0866 EPtot = -396004.0109 BOND = 1379.5027 ANGLE = 3720.3659 DIHED = 5410.3723 1-4 NB = 1808.8010 1-4 EEL = 24353.9810 VDWAALS = 52590.6848 EELEC = -485267.7186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 381352.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317997.5431 EKtot = 78324.4838 EPtot = -396322.0269 BOND = 1383.1234 ANGLE = 3738.9580 DIHED = 5379.6132 1-4 NB = 1774.9951 1-4 EEL = 24384.2099 VDWAALS = 52272.1235 EELEC = -485255.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 381353.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317996.8362 EKtot = 78249.1414 EPtot = -396245.9776 BOND = 1400.2470 ANGLE = 3731.5967 DIHED = 5384.5271 1-4 NB = 1799.8049 1-4 EEL = 24289.1785 VDWAALS = 52249.0239 EELEC = -485100.3556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 381354.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317998.3241 EKtot = 78211.3532 EPtot = -396209.6773 BOND = 1390.6832 ANGLE = 3802.5108 DIHED = 5395.1330 1-4 NB = 1799.6022 1-4 EEL = 24407.7299 VDWAALS = 52509.2488 EELEC = -485514.5851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 381355.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317995.7901 EKtot = 78264.8146 EPtot = -396260.6047 BOND = 1414.7859 ANGLE = 3805.8212 DIHED = 5372.3259 1-4 NB = 1756.1429 1-4 EEL = 24414.7422 VDWAALS = 52321.4249 EELEC = -485345.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 381356.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317996.4779 EKtot = 78233.1984 EPtot = -396229.6763 BOND = 1342.3944 ANGLE = 3760.9115 DIHED = 5400.4775 1-4 NB = 1793.4454 1-4 EEL = 24346.1654 VDWAALS = 52683.7779 EELEC = -485556.8485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 381357.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317996.9228 EKtot = 78356.4390 EPtot = -396353.3617 BOND = 1454.6063 ANGLE = 3707.9292 DIHED = 5376.9682 1-4 NB = 1781.0899 1-4 EEL = 24360.2600 VDWAALS = 52155.9637 EELEC = -485190.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 381358.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -317997.6966 EKtot = 78590.6735 EPtot = -396588.3701 BOND = 1431.0815 ANGLE = 3731.0889 DIHED = 5379.8000 1-4 NB = 1797.9006 1-4 EEL = 24402.7077 VDWAALS = 52108.8325 EELEC = -485439.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 381359.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317996.5989 EKtot = 78346.7849 EPtot = -396343.3838 BOND = 1479.1148 ANGLE = 3728.7663 DIHED = 5330.0245 1-4 NB = 1797.1925 1-4 EEL = 24430.2162 VDWAALS = 52248.2445 EELEC = -485356.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 381360.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -317996.8712 EKtot = 77935.7366 EPtot = -395932.6077 BOND = 1411.8159 ANGLE = 3691.7404 DIHED = 5417.4450 1-4 NB = 1797.3053 1-4 EEL = 24451.0606 VDWAALS = 52844.1366 EELEC = -485546.1115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 381361.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317996.4341 EKtot = 77996.9379 EPtot = -395993.3720 BOND = 1443.9924 ANGLE = 3729.6847 DIHED = 5377.8961 1-4 NB = 1791.4648 1-4 EEL = 24395.5038 VDWAALS = 52537.4965 EELEC = -485269.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 381362.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -317997.1883 EKtot = 78377.8393 EPtot = -396375.0275 BOND = 1397.5149 ANGLE = 3826.2615 DIHED = 5413.7455 1-4 NB = 1808.0599 1-4 EEL = 24426.0319 VDWAALS = 52349.9200 EELEC = -485596.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 381363.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317997.2378 EKtot = 78329.4998 EPtot = -396326.7376 BOND = 1411.3748 ANGLE = 3717.0465 DIHED = 5381.1305 1-4 NB = 1769.1686 1-4 EEL = 24319.2569 VDWAALS = 52394.7548 EELEC = -485319.4698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 381364.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317995.6816 EKtot = 78222.4170 EPtot = -396218.0986 BOND = 1408.9117 ANGLE = 3723.5626 DIHED = 5424.3837 1-4 NB = 1788.2387 1-4 EEL = 24362.0974 VDWAALS = 51962.7535 EELEC = -484888.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 381365.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317995.6611 EKtot = 78076.2249 EPtot = -396071.8859 BOND = 1407.2386 ANGLE = 3731.6665 DIHED = 5360.8684 1-4 NB = 1814.1486 1-4 EEL = 24386.6714 VDWAALS = 52633.6152 EELEC = -485406.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 381366.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317997.0290 EKtot = 78034.2692 EPtot = -396031.2982 BOND = 1421.5028 ANGLE = 3699.6354 DIHED = 5373.2340 1-4 NB = 1767.7956 1-4 EEL = 24352.6963 VDWAALS = 51954.8533 EELEC = -484601.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 381367.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -317995.9813 EKtot = 77943.1249 EPtot = -395939.1062 BOND = 1403.5187 ANGLE = 3736.7968 DIHED = 5366.2229 1-4 NB = 1792.6820 1-4 EEL = 24390.9820 VDWAALS = 52030.8018 EELEC = -484660.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 381368.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317996.6442 EKtot = 78004.7593 EPtot = -396001.4035 BOND = 1423.4093 ANGLE = 3717.6589 DIHED = 5425.1154 1-4 NB = 1759.0282 1-4 EEL = 24299.1015 VDWAALS = 52467.9319 EELEC = -485093.6487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 381369.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317995.7269 EKtot = 78308.0655 EPtot = -396303.7924 BOND = 1355.5789 ANGLE = 3786.7615 DIHED = 5385.1828 1-4 NB = 1772.5466 1-4 EEL = 24417.3621 VDWAALS = 52759.1430 EELEC = -485780.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 381370.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317995.6728 EKtot = 78286.5794 EPtot = -396282.2522 BOND = 1359.9545 ANGLE = 3670.5706 DIHED = 5415.9746 1-4 NB = 1798.5639 1-4 EEL = 24382.2339 VDWAALS = 52220.3418 EELEC = -485129.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 381371.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.2798 EKtot = 78180.8204 EPtot = -396178.1002 BOND = 1435.4398 ANGLE = 3670.5446 DIHED = 5402.5034 1-4 NB = 1798.2550 1-4 EEL = 24360.2687 VDWAALS = 52550.3853 EELEC = -485395.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 381372.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317997.1854 EKtot = 78370.6547 EPtot = -396367.8401 BOND = 1410.7384 ANGLE = 3690.8417 DIHED = 5382.4572 1-4 NB = 1810.8302 1-4 EEL = 24390.8938 VDWAALS = 52481.4213 EELEC = -485535.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 381373.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317995.2738 EKtot = 78278.6301 EPtot = -396273.9039 BOND = 1409.7925 ANGLE = 3664.4593 DIHED = 5426.2227 1-4 NB = 1778.2359 1-4 EEL = 24452.9453 VDWAALS = 52473.1344 EELEC = -485478.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 381374.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -317996.9638 EKtot = 78425.2627 EPtot = -396422.2265 BOND = 1367.4089 ANGLE = 3649.3359 DIHED = 5385.3924 1-4 NB = 1805.3033 1-4 EEL = 24418.4963 VDWAALS = 52655.9631 EELEC = -485704.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 381375.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317997.4340 EKtot = 78280.7717 EPtot = -396278.2056 BOND = 1317.3138 ANGLE = 3795.8860 DIHED = 5397.9147 1-4 NB = 1788.9212 1-4 EEL = 24431.8436 VDWAALS = 52443.4350 EELEC = -485453.5199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 381376.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317996.7256 EKtot = 78290.5133 EPtot = -396287.2389 BOND = 1407.5852 ANGLE = 3763.0234 DIHED = 5389.1942 1-4 NB = 1770.0458 1-4 EEL = 24354.3483 VDWAALS = 52327.7685 EELEC = -485299.2042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 381377.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -317997.4640 EKtot = 78403.1561 EPtot = -396400.6201 BOND = 1353.0123 ANGLE = 3735.2251 DIHED = 5388.3227 1-4 NB = 1809.7807 1-4 EEL = 24387.2952 VDWAALS = 52917.7899 EELEC = -485992.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 381378.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -317996.8331 EKtot = 78507.6699 EPtot = -396504.5030 BOND = 1392.5511 ANGLE = 3743.8948 DIHED = 5406.5713 1-4 NB = 1775.4778 1-4 EEL = 24332.1999 VDWAALS = 52600.2573 EELEC = -485755.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 381379.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -317995.7016 EKtot = 77798.9203 EPtot = -395794.6219 BOND = 1335.4117 ANGLE = 3790.9520 DIHED = 5436.6196 1-4 NB = 1813.8278 1-4 EEL = 24386.8422 VDWAALS = 52609.6162 EELEC = -485167.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 381380.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317996.8642 EKtot = 78239.3392 EPtot = -396236.2034 BOND = 1386.0751 ANGLE = 3799.9132 DIHED = 5390.3056 1-4 NB = 1747.5070 1-4 EEL = 24309.1671 VDWAALS = 52716.8099 EELEC = -485585.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 381381.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317997.7635 EKtot = 78197.5516 EPtot = -396195.3151 BOND = 1415.2405 ANGLE = 3696.0359 DIHED = 5348.6458 1-4 NB = 1794.3674 1-4 EEL = 24352.0900 VDWAALS = 52735.7763 EELEC = -485537.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 381382.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317999.8581 EKtot = 78294.5555 EPtot = -396294.4136 BOND = 1374.2316 ANGLE = 3722.4934 DIHED = 5422.5148 1-4 NB = 1784.4524 1-4 EEL = 24395.7991 VDWAALS = 52282.3152 EELEC = -485276.2201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 381383.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -317996.1683 EKtot = 78509.2665 EPtot = -396505.4349 BOND = 1351.3587 ANGLE = 3727.1711 DIHED = 5326.2427 1-4 NB = 1817.8422 1-4 EEL = 24410.5808 VDWAALS = 52852.1291 EELEC = -485990.7594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 381384.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -317996.8732 EKtot = 78350.9657 EPtot = -396347.8389 BOND = 1316.8202 ANGLE = 3780.9824 DIHED = 5405.2830 1-4 NB = 1822.7073 1-4 EEL = 24328.1000 VDWAALS = 52227.1175 EELEC = -485228.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 381385.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317995.6715 EKtot = 78216.9324 EPtot = -396212.6039 BOND = 1407.4239 ANGLE = 3688.3506 DIHED = 5390.3213 1-4 NB = 1806.3767 1-4 EEL = 24392.7651 VDWAALS = 52564.2003 EELEC = -485462.0419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 381386.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317996.8930 EKtot = 78355.8802 EPtot = -396352.7732 BOND = 1442.1138 ANGLE = 3665.0691 DIHED = 5387.0321 1-4 NB = 1794.6143 1-4 EEL = 24364.3885 VDWAALS = 52962.5324 EELEC = -485968.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 381387.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.5716 EKtot = 78234.9056 EPtot = -396232.4772 BOND = 1386.4666 ANGLE = 3688.2185 DIHED = 5354.2245 1-4 NB = 1765.6267 1-4 EEL = 24354.7612 VDWAALS = 52098.4401 EELEC = -484880.2148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 381388.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -317994.0304 EKtot = 77857.8446 EPtot = -395851.8750 BOND = 1394.1201 ANGLE = 3763.6590 DIHED = 5382.2004 1-4 NB = 1806.1303 1-4 EEL = 24425.7639 VDWAALS = 51855.8988 EELEC = -484479.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 381389.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317997.1641 EKtot = 78371.5558 EPtot = -396368.7200 BOND = 1397.3153 ANGLE = 3640.5527 DIHED = 5434.8849 1-4 NB = 1809.7565 1-4 EEL = 24381.8966 VDWAALS = 51899.4998 EELEC = -484932.6256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 381390.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317997.0604 EKtot = 77996.1871 EPtot = -395993.2475 BOND = 1384.3318 ANGLE = 3734.6590 DIHED = 5360.4927 1-4 NB = 1822.0904 1-4 EEL = 24416.9304 VDWAALS = 52537.2864 EELEC = -485249.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 381391.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317996.4059 EKtot = 78235.9907 EPtot = -396232.3966 BOND = 1452.2512 ANGLE = 3638.1427 DIHED = 5407.8780 1-4 NB = 1749.4724 1-4 EEL = 24389.8518 VDWAALS = 52679.0241 EELEC = -485549.0168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 381392.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317996.2322 EKtot = 78206.3186 EPtot = -396202.5508 BOND = 1412.3865 ANGLE = 3713.6875 DIHED = 5405.4144 1-4 NB = 1768.3125 1-4 EEL = 24482.4427 VDWAALS = 52513.5278 EELEC = -485498.3223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 381393.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -317995.6951 EKtot = 78303.3067 EPtot = -396299.0018 BOND = 1426.4190 ANGLE = 3683.1659 DIHED = 5397.6423 1-4 NB = 1778.3885 1-4 EEL = 24331.2725 VDWAALS = 52121.1045 EELEC = -485036.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 381394.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317995.6646 EKtot = 78101.8893 EPtot = -396097.5539 BOND = 1403.0038 ANGLE = 3672.0563 DIHED = 5466.5471 1-4 NB = 1807.9927 1-4 EEL = 24383.0387 VDWAALS = 52473.7521 EELEC = -485303.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 381395.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317995.8134 EKtot = 78194.1299 EPtot = -396189.9433 BOND = 1466.7299 ANGLE = 3731.1514 DIHED = 5358.9406 1-4 NB = 1761.1518 1-4 EEL = 24285.9778 VDWAALS = 52640.6516 EELEC = -485434.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 381396.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317996.3158 EKtot = 78080.9735 EPtot = -396077.2893 BOND = 1394.6309 ANGLE = 3756.2166 DIHED = 5428.7513 1-4 NB = 1802.2122 1-4 EEL = 24462.9271 VDWAALS = 52274.5717 EELEC = -485196.5990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 381397.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317995.8738 EKtot = 78142.3108 EPtot = -396138.1846 BOND = 1437.6972 ANGLE = 3738.6553 DIHED = 5391.7493 1-4 NB = 1770.6849 1-4 EEL = 24355.3389 VDWAALS = 52699.0986 EELEC = -485531.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 381398.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317997.8163 EKtot = 78104.3279 EPtot = -396102.1442 BOND = 1393.4439 ANGLE = 3654.4049 DIHED = 5430.7941 1-4 NB = 1792.8184 1-4 EEL = 24376.3014 VDWAALS = 52146.4712 EELEC = -484896.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 381399.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317996.9481 EKtot = 78368.6002 EPtot = -396365.5484 BOND = 1373.7639 ANGLE = 3800.1554 DIHED = 5394.9800 1-4 NB = 1798.9009 1-4 EEL = 24326.5616 VDWAALS = 52377.9620 EELEC = -485437.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 381400.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317996.7379 EKtot = 78182.7114 EPtot = -396179.4492 BOND = 1396.8789 ANGLE = 3721.5610 DIHED = 5350.8167 1-4 NB = 1782.0848 1-4 EEL = 24419.4492 VDWAALS = 52522.9284 EELEC = -485373.1682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 381401.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -317996.5717 EKtot = 78353.7291 EPtot = -396350.3008 BOND = 1400.9530 ANGLE = 3757.8484 DIHED = 5391.6664 1-4 NB = 1779.0182 1-4 EEL = 24403.3272 VDWAALS = 52525.1719 EELEC = -485608.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 381402.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -317997.0340 EKtot = 78401.1115 EPtot = -396398.1455 BOND = 1401.8713 ANGLE = 3706.2706 DIHED = 5424.7620 1-4 NB = 1791.6086 1-4 EEL = 24406.0165 VDWAALS = 52432.7828 EELEC = -485561.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 381403.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317996.1674 EKtot = 78076.0647 EPtot = -396072.2322 BOND = 1433.5026 ANGLE = 3683.9039 DIHED = 5394.5559 1-4 NB = 1812.4549 1-4 EEL = 24426.1143 VDWAALS = 52737.2147 EELEC = -485559.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 381404.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317996.5254 EKtot = 78079.5138 EPtot = -396076.0392 BOND = 1351.5387 ANGLE = 3727.7672 DIHED = 5369.5147 1-4 NB = 1825.7099 1-4 EEL = 24464.5652 VDWAALS = 52547.2330 EELEC = -485362.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 381405.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317996.0696 EKtot = 77969.2851 EPtot = -395965.3547 BOND = 1394.8535 ANGLE = 3636.5827 DIHED = 5375.5943 1-4 NB = 1803.2784 1-4 EEL = 24370.7170 VDWAALS = 52321.0391 EELEC = -484867.4197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 381406.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317996.4110 EKtot = 78250.2263 EPtot = -396246.6373 BOND = 1375.4136 ANGLE = 3660.9872 DIHED = 5378.0116 1-4 NB = 1817.3865 1-4 EEL = 24386.5888 VDWAALS = 52346.3538 EELEC = -485211.3788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 381407.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317996.0775 EKtot = 78129.3927 EPtot = -396125.4702 BOND = 1361.3137 ANGLE = 3631.4778 DIHED = 5371.7170 1-4 NB = 1824.0597 1-4 EEL = 24448.9240 VDWAALS = 52498.0301 EELEC = -485260.9925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 381408.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317996.9215 EKtot = 78191.8386 EPtot = -396188.7602 BOND = 1370.1857 ANGLE = 3674.0432 DIHED = 5418.4672 1-4 NB = 1800.9709 1-4 EEL = 24354.9420 VDWAALS = 52216.8914 EELEC = -485024.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 381409.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317995.8078 EKtot = 78282.2289 EPtot = -396278.0367 BOND = 1412.3357 ANGLE = 3712.9932 DIHED = 5396.1398 1-4 NB = 1781.9493 1-4 EEL = 24411.3952 VDWAALS = 51777.3253 EELEC = -484770.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 381410.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317995.4141 EKtot = 78070.4062 EPtot = -396065.8204 BOND = 1384.1121 ANGLE = 3671.1663 DIHED = 5401.3062 1-4 NB = 1808.3501 1-4 EEL = 24443.0872 VDWAALS = 52421.8716 EELEC = -485195.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 381411.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317995.7380 EKtot = 78115.2683 EPtot = -396111.0063 BOND = 1435.1182 ANGLE = 3724.8397 DIHED = 5428.3405 1-4 NB = 1786.5376 1-4 EEL = 24368.7978 VDWAALS = 52497.3893 EELEC = -485352.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2516E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 381412.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317995.5259 EKtot = 78289.6941 EPtot = -396285.2200 BOND = 1379.2490 ANGLE = 3705.1883 DIHED = 5387.5514 1-4 NB = 1792.5485 1-4 EEL = 24392.5982 VDWAALS = 52463.4877 EELEC = -485405.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 381413.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317996.3780 EKtot = 77991.7438 EPtot = -395988.1218 BOND = 1372.4424 ANGLE = 3677.5561 DIHED = 5391.5952 1-4 NB = 1826.3512 1-4 EEL = 24439.4089 VDWAALS = 52636.2501 EELEC = -485331.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 381414.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -317995.4592 EKtot = 78459.6614 EPtot = -396455.1206 BOND = 1386.6170 ANGLE = 3717.3613 DIHED = 5412.9330 1-4 NB = 1829.2293 1-4 EEL = 24444.8490 VDWAALS = 53139.6673 EELEC = -486385.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 381415.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -317997.2835 EKtot = 78453.4549 EPtot = -396450.7384 BOND = 1353.1222 ANGLE = 3773.3157 DIHED = 5368.9621 1-4 NB = 1797.9639 1-4 EEL = 24450.5241 VDWAALS = 52591.9781 EELEC = -485786.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 381416.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317996.8333 EKtot = 78069.7390 EPtot = -396066.5723 BOND = 1364.6432 ANGLE = 3708.7239 DIHED = 5339.7987 1-4 NB = 1811.6310 1-4 EEL = 24372.3390 VDWAALS = 52759.4826 EELEC = -485423.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 381417.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -317997.3971 EKtot = 78416.5690 EPtot = -396413.9661 BOND = 1411.3946 ANGLE = 3642.0425 DIHED = 5385.2319 1-4 NB = 1800.2830 1-4 EEL = 24415.0790 VDWAALS = 53187.1156 EELEC = -486255.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 381418.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317995.7043 EKtot = 77916.8238 EPtot = -395912.5282 BOND = 1400.1728 ANGLE = 3715.7423 DIHED = 5412.6054 1-4 NB = 1772.0072 1-4 EEL = 24338.9154 VDWAALS = 52322.8348 EELEC = -484874.8060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 381419.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317995.7440 EKtot = 78214.8366 EPtot = -396210.5806 BOND = 1361.9367 ANGLE = 3710.3324 DIHED = 5342.7048 1-4 NB = 1810.8534 1-4 EEL = 24387.1115 VDWAALS = 52411.7797 EELEC = -485235.2990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 381420.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317996.2584 EKtot = 78354.9704 EPtot = -396351.2288 BOND = 1404.1121 ANGLE = 3736.2634 DIHED = 5401.4720 1-4 NB = 1821.3589 1-4 EEL = 24394.4504 VDWAALS = 52715.5549 EELEC = -485824.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 381421.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317995.4483 EKtot = 78231.4069 EPtot = -396226.8552 BOND = 1405.1616 ANGLE = 3746.3257 DIHED = 5373.1856 1-4 NB = 1792.1357 1-4 EEL = 24419.0656 VDWAALS = 52581.5399 EELEC = -485544.2694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 381422.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -317997.2675 EKtot = 78487.2350 EPtot = -396484.5025 BOND = 1404.0373 ANGLE = 3708.4031 DIHED = 5384.4931 1-4 NB = 1784.7630 1-4 EEL = 24412.2899 VDWAALS = 52944.1450 EELEC = -486122.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9475E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 381423.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317995.8380 EKtot = 78265.7091 EPtot = -396261.5471 BOND = 1363.6394 ANGLE = 3617.3337 DIHED = 5418.0084 1-4 NB = 1804.9790 1-4 EEL = 24442.3499 VDWAALS = 53127.2047 EELEC = -486035.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 381424.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -317995.0334 EKtot = 78396.8839 EPtot = -396391.9172 BOND = 1355.6384 ANGLE = 3664.2549 DIHED = 5406.9521 1-4 NB = 1802.1237 1-4 EEL = 24440.1925 VDWAALS = 52541.6729 EELEC = -485602.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 381425.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317994.1743 EKtot = 78089.7436 EPtot = -396083.9179 BOND = 1333.6061 ANGLE = 3758.0218 DIHED = 5387.7845 1-4 NB = 1808.6098 1-4 EEL = 24372.0180 VDWAALS = 52447.7199 EELEC = -485191.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 381426.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317994.6208 EKtot = 78190.1050 EPtot = -396184.7257 BOND = 1394.9369 ANGLE = 3645.1290 DIHED = 5339.6699 1-4 NB = 1784.7826 1-4 EEL = 24450.7016 VDWAALS = 52582.7218 EELEC = -485382.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 381427.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317995.0901 EKtot = 78043.0902 EPtot = -396038.1802 BOND = 1344.6026 ANGLE = 3707.9798 DIHED = 5373.6203 1-4 NB = 1802.0663 1-4 EEL = 24465.3714 VDWAALS = 52196.1620 EELEC = -484927.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 381428.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317994.6350 EKtot = 78032.9033 EPtot = -396027.5382 BOND = 1380.6342 ANGLE = 3742.0597 DIHED = 5390.0179 1-4 NB = 1793.8154 1-4 EEL = 24413.4891 VDWAALS = 51608.4003 EELEC = -484355.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 381429.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317995.6577 EKtot = 78154.4953 EPtot = -396150.1530 BOND = 1353.5596 ANGLE = 3652.8855 DIHED = 5366.8533 1-4 NB = 1800.6556 1-4 EEL = 24436.1050 VDWAALS = 52391.5793 EELEC = -485151.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 381430.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317994.6191 EKtot = 78106.1357 EPtot = -396100.7548 BOND = 1344.2881 ANGLE = 3680.7459 DIHED = 5351.8065 1-4 NB = 1800.2564 1-4 EEL = 24521.0766 VDWAALS = 53283.2694 EELEC = -486082.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 381431.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -317995.0871 EKtot = 78383.9367 EPtot = -396379.0237 BOND = 1400.5219 ANGLE = 3703.9430 DIHED = 5382.7939 1-4 NB = 1794.8525 1-4 EEL = 24431.8260 VDWAALS = 53127.8642 EELEC = -486220.8253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 381432.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317996.1931 EKtot = 78317.0423 EPtot = -396313.2353 BOND = 1387.6216 ANGLE = 3688.5275 DIHED = 5362.3918 1-4 NB = 1788.4506 1-4 EEL = 24416.2778 VDWAALS = 52646.3520 EELEC = -485602.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 381433.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -317994.6849 EKtot = 77919.7002 EPtot = -395914.3851 BOND = 1445.3291 ANGLE = 3808.5413 DIHED = 5383.1559 1-4 NB = 1748.4443 1-4 EEL = 24374.8868 VDWAALS = 52896.1325 EELEC = -485570.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 381434.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317995.3533 EKtot = 78168.6275 EPtot = -396163.9808 BOND = 1438.1417 ANGLE = 3703.6926 DIHED = 5393.2016 1-4 NB = 1782.4214 1-4 EEL = 24440.1105 VDWAALS = 52353.1280 EELEC = -485274.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 381435.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317996.5938 EKtot = 78277.2201 EPtot = -396273.8139 BOND = 1342.8552 ANGLE = 3791.5331 DIHED = 5375.4561 1-4 NB = 1791.0570 1-4 EEL = 24353.2735 VDWAALS = 52878.9875 EELEC = -485806.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 381436.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317996.5787 EKtot = 78107.1596 EPtot = -396103.7384 BOND = 1413.2950 ANGLE = 3666.6770 DIHED = 5395.1848 1-4 NB = 1802.8274 1-4 EEL = 24449.2419 VDWAALS = 52043.5747 EELEC = -484874.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2968E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 381437.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -317996.8481 EKtot = 77963.6165 EPtot = -395960.4646 BOND = 1411.1326 ANGLE = 3765.0236 DIHED = 5383.6484 1-4 NB = 1749.2746 1-4 EEL = 24331.7782 VDWAALS = 52628.3129 EELEC = -485229.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 381438.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -317995.8657 EKtot = 77920.6873 EPtot = -395916.5531 BOND = 1425.6179 ANGLE = 3747.4916 DIHED = 5391.9818 1-4 NB = 1777.2656 1-4 EEL = 24326.8824 VDWAALS = 52927.4380 EELEC = -485513.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 381439.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -317995.7255 EKtot = 77980.2366 EPtot = -395975.9621 BOND = 1405.6379 ANGLE = 3645.2017 DIHED = 5376.0860 1-4 NB = 1815.1789 1-4 EEL = 24393.3216 VDWAALS = 52317.7695 EELEC = -484929.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 381440.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -317994.4702 EKtot = 77979.6632 EPtot = -395974.1335 BOND = 1401.0270 ANGLE = 3698.7937 DIHED = 5341.2003 1-4 NB = 1814.2026 1-4 EEL = 24419.6263 VDWAALS = 52265.4204 EELEC = -484914.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 381441.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317997.0887 EKtot = 78255.2801 EPtot = -396252.3688 BOND = 1389.2182 ANGLE = 3741.0075 DIHED = 5370.2476 1-4 NB = 1793.1001 1-4 EEL = 24470.5012 VDWAALS = 52520.2204 EELEC = -485536.6637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 381442.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317996.0014 EKtot = 78126.9517 EPtot = -396122.9530 BOND = 1472.5107 ANGLE = 3745.7872 DIHED = 5388.5810 1-4 NB = 1778.2115 1-4 EEL = 24336.6750 VDWAALS = 52372.0082 EELEC = -485216.7266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 381443.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -317996.3140 EKtot = 78449.2877 EPtot = -396445.6017 BOND = 1396.0642 ANGLE = 3702.8854 DIHED = 5395.4152 1-4 NB = 1802.9390 1-4 EEL = 24417.3954 VDWAALS = 52397.2353 EELEC = -485557.5362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 381444.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317995.6314 EKtot = 78283.9041 EPtot = -396279.5355 BOND = 1445.5166 ANGLE = 3715.9593 DIHED = 5419.3241 1-4 NB = 1794.2152 1-4 EEL = 24369.5196 VDWAALS = 52635.9393 EELEC = -485660.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 381445.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317995.4669 EKtot = 78113.1317 EPtot = -396108.5986 BOND = 1428.6188 ANGLE = 3688.7857 DIHED = 5392.0348 1-4 NB = 1802.0624 1-4 EEL = 24442.6149 VDWAALS = 52507.3593 EELEC = -485370.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 381446.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317995.7336 EKtot = 78079.0459 EPtot = -396074.7795 BOND = 1451.8245 ANGLE = 3774.5588 DIHED = 5409.5114 1-4 NB = 1778.8670 1-4 EEL = 24363.7600 VDWAALS = 52014.7896 EELEC = -484868.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 381447.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317996.1084 EKtot = 78014.4925 EPtot = -396010.6009 BOND = 1442.9806 ANGLE = 3709.7710 DIHED = 5363.4398 1-4 NB = 1792.1880 1-4 EEL = 24414.8048 VDWAALS = 52050.2836 EELEC = -484784.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 381448.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317996.8033 EKtot = 78232.2451 EPtot = -396229.0484 BOND = 1417.1893 ANGLE = 3748.2196 DIHED = 5415.5871 1-4 NB = 1781.5322 1-4 EEL = 24389.4040 VDWAALS = 51908.1775 EELEC = -484889.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 381449.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317996.2172 EKtot = 78271.8536 EPtot = -396268.0708 BOND = 1360.0682 ANGLE = 3727.0493 DIHED = 5379.9375 1-4 NB = 1775.3912 1-4 EEL = 24389.8508 VDWAALS = 52418.3199 EELEC = -485318.6877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 381450.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317997.6572 EKtot = 78082.3386 EPtot = -396079.9958 BOND = 1379.2155 ANGLE = 3626.6833 DIHED = 5391.3611 1-4 NB = 1810.4442 1-4 EEL = 24454.7651 VDWAALS = 52641.0256 EELEC = -485383.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 381451.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317995.5504 EKtot = 78097.5335 EPtot = -396093.0840 BOND = 1421.3142 ANGLE = 3692.3997 DIHED = 5419.9821 1-4 NB = 1811.8379 1-4 EEL = 24365.7587 VDWAALS = 52580.3982 EELEC = -485384.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 381452.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317996.5540 EKtot = 78178.1306 EPtot = -396174.6847 BOND = 1344.0459 ANGLE = 3666.9110 DIHED = 5412.4377 1-4 NB = 1791.7395 1-4 EEL = 24431.9229 VDWAALS = 51920.4438 EELEC = -484742.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 381453.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317996.3182 EKtot = 78218.8854 EPtot = -396215.2035 BOND = 1422.5265 ANGLE = 3737.2070 DIHED = 5393.6120 1-4 NB = 1782.6676 1-4 EEL = 24394.8966 VDWAALS = 52713.0095 EELEC = -485659.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 381454.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317996.7257 EKtot = 78176.1879 EPtot = -396172.9136 BOND = 1400.3170 ANGLE = 3737.9115 DIHED = 5405.6947 1-4 NB = 1815.5210 1-4 EEL = 24424.2457 VDWAALS = 52466.3130 EELEC = -485422.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 381455.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -317996.9638 EKtot = 78467.3926 EPtot = -396464.3564 BOND = 1405.2885 ANGLE = 3682.4549 DIHED = 5407.5958 1-4 NB = 1799.0439 1-4 EEL = 24413.0115 VDWAALS = 52319.7701 EELEC = -485491.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 381456.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -317995.8091 EKtot = 78389.1086 EPtot = -396384.9177 BOND = 1373.5248 ANGLE = 3720.3744 DIHED = 5385.4783 1-4 NB = 1813.9633 1-4 EEL = 24404.5990 VDWAALS = 52330.8569 EELEC = -485413.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 381457.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -317995.5639 EKtot = 77922.5214 EPtot = -395918.0853 BOND = 1377.4624 ANGLE = 3739.7689 DIHED = 5449.4183 1-4 NB = 1795.5036 1-4 EEL = 24386.2764 VDWAALS = 52359.8604 EELEC = -485026.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 381458.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317995.0314 EKtot = 78206.2284 EPtot = -396201.2597 BOND = 1434.5962 ANGLE = 3718.2168 DIHED = 5361.7163 1-4 NB = 1791.3958 1-4 EEL = 24419.3884 VDWAALS = 52363.8016 EELEC = -485290.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 381459.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317995.6217 EKtot = 78255.5428 EPtot = -396251.1645 BOND = 1435.4013 ANGLE = 3758.4160 DIHED = 5375.1403 1-4 NB = 1799.8888 1-4 EEL = 24440.4593 VDWAALS = 52463.1136 EELEC = -485523.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 381460.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317996.3942 EKtot = 78245.3831 EPtot = -396241.7773 BOND = 1437.1504 ANGLE = 3726.9659 DIHED = 5362.6501 1-4 NB = 1781.2557 1-4 EEL = 24346.7714 VDWAALS = 52325.9463 EELEC = -485222.5170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 381461.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -317993.8635 EKtot = 77934.4251 EPtot = -395928.2886 BOND = 1422.7994 ANGLE = 3751.8405 DIHED = 5403.7631 1-4 NB = 1792.9496 1-4 EEL = 24407.5546 VDWAALS = 52118.4796 EELEC = -484825.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 381462.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317996.6473 EKtot = 78262.3133 EPtot = -396258.9606 BOND = 1368.3284 ANGLE = 3754.7744 DIHED = 5383.2509 1-4 NB = 1777.5403 1-4 EEL = 24442.7759 VDWAALS = 52743.2294 EELEC = -485728.8600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 381463.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317995.6906 EKtot = 78042.7480 EPtot = -396038.4385 BOND = 1405.2953 ANGLE = 3666.6733 DIHED = 5374.0078 1-4 NB = 1807.7474 1-4 EEL = 24427.5355 VDWAALS = 52263.3477 EELEC = -484983.0456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 381464.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -317995.9439 EKtot = 77844.3823 EPtot = -395840.3262 BOND = 1452.8725 ANGLE = 3696.8465 DIHED = 5397.1957 1-4 NB = 1796.2635 1-4 EEL = 24320.0926 VDWAALS = 52704.6199 EELEC = -485208.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3731E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 381465.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -317995.6672 EKtot = 77917.3353 EPtot = -395913.0025 BOND = 1357.2622 ANGLE = 3711.7203 DIHED = 5393.9094 1-4 NB = 1807.0120 1-4 EEL = 24398.7566 VDWAALS = 52481.8745 EELEC = -485063.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 381466.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -317994.8938 EKtot = 77793.2933 EPtot = -395788.1870 BOND = 1391.9893 ANGLE = 3643.6290 DIHED = 5396.8455 1-4 NB = 1797.3320 1-4 EEL = 24467.5354 VDWAALS = 52183.9208 EELEC = -484669.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3367E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 381467.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317994.2223 EKtot = 78005.5265 EPtot = -395999.7488 BOND = 1380.4718 ANGLE = 3692.7492 DIHED = 5360.5128 1-4 NB = 1797.6982 1-4 EEL = 24419.9458 VDWAALS = 51648.7127 EELEC = -484299.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 381468.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317996.8320 EKtot = 78036.0614 EPtot = -396032.8934 BOND = 1396.2965 ANGLE = 3719.4758 DIHED = 5375.6526 1-4 NB = 1789.1918 1-4 EEL = 24404.6623 VDWAALS = 52683.5615 EELEC = -485401.7338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 381469.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -317994.3222 EKtot = 77738.2602 EPtot = -395732.5825 BOND = 1419.0242 ANGLE = 3719.9122 DIHED = 5391.8214 1-4 NB = 1795.3817 1-4 EEL = 24343.1145 VDWAALS = 52314.3363 EELEC = -484716.1729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 381470.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317996.9305 EKtot = 77994.7443 EPtot = -395991.6747 BOND = 1374.4219 ANGLE = 3706.8535 DIHED = 5379.3456 1-4 NB = 1790.9261 1-4 EEL = 24351.3620 VDWAALS = 52815.1227 EELEC = -485409.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 381471.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317994.9064 EKtot = 78160.9618 EPtot = -396155.8682 BOND = 1381.0395 ANGLE = 3705.5069 DIHED = 5351.1539 1-4 NB = 1758.0588 1-4 EEL = 24413.5680 VDWAALS = 52487.5142 EELEC = -485252.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 381472.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317995.0478 EKtot = 78215.6458 EPtot = -396210.6936 BOND = 1378.4514 ANGLE = 3721.2430 DIHED = 5373.4373 1-4 NB = 1771.0979 1-4 EEL = 24388.1673 VDWAALS = 52969.2360 EELEC = -485812.3266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 381473.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -317996.9687 EKtot = 78359.8282 EPtot = -396356.7970 BOND = 1391.1035 ANGLE = 3688.8437 DIHED = 5382.6541 1-4 NB = 1787.1072 1-4 EEL = 24384.0557 VDWAALS = 53136.1569 EELEC = -486126.7182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 381474.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317995.3492 EKtot = 78060.5793 EPtot = -396055.9286 BOND = 1391.6027 ANGLE = 3719.7483 DIHED = 5380.1191 1-4 NB = 1781.7692 1-4 EEL = 24358.4527 VDWAALS = 52715.2087 EELEC = -485402.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 381475.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317996.3889 EKtot = 78036.0391 EPtot = -396032.4280 BOND = 1335.8754 ANGLE = 3727.3306 DIHED = 5402.6597 1-4 NB = 1810.4633 1-4 EEL = 24391.3660 VDWAALS = 52802.8809 EELEC = -485503.0039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 381476.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317994.4781 EKtot = 78031.8579 EPtot = -396026.3360 BOND = 1391.2211 ANGLE = 3727.2249 DIHED = 5435.0740 1-4 NB = 1793.6210 1-4 EEL = 24372.2005 VDWAALS = 52770.6805 EELEC = -485516.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 381477.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317996.4351 EKtot = 78103.9511 EPtot = -396100.3862 BOND = 1379.1404 ANGLE = 3731.2810 DIHED = 5399.1370 1-4 NB = 1791.1991 1-4 EEL = 24382.5500 VDWAALS = 52554.7637 EELEC = -485338.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 381478.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -317996.4947 EKtot = 78000.8989 EPtot = -395997.3936 BOND = 1387.2028 ANGLE = 3712.1060 DIHED = 5423.8769 1-4 NB = 1820.0566 1-4 EEL = 24406.9784 VDWAALS = 52177.7335 EELEC = -484925.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 381479.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317994.9527 EKtot = 78124.3773 EPtot = -396119.3300 BOND = 1370.1250 ANGLE = 3751.9604 DIHED = 5379.9239 1-4 NB = 1792.7975 1-4 EEL = 24435.9221 VDWAALS = 52623.6232 EELEC = -485473.6820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 381480.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317996.0039 EKtot = 78236.1669 EPtot = -396232.1709 BOND = 1375.8503 ANGLE = 3710.2299 DIHED = 5392.4813 1-4 NB = 1791.1941 1-4 EEL = 24383.9242 VDWAALS = 52975.9758 EELEC = -485861.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 381481.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317996.4870 EKtot = 78323.7195 EPtot = -396320.2065 BOND = 1374.4487 ANGLE = 3699.1777 DIHED = 5444.9859 1-4 NB = 1803.9554 1-4 EEL = 24443.7025 VDWAALS = 52240.2613 EELEC = -485326.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 381482.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -317996.5617 EKtot = 78359.5158 EPtot = -396356.0775 BOND = 1390.3649 ANGLE = 3689.2298 DIHED = 5416.6241 1-4 NB = 1750.3283 1-4 EEL = 24326.4622 VDWAALS = 52234.5770 EELEC = -485163.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 381483.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317996.2120 EKtot = 78266.5528 EPtot = -396262.7649 BOND = 1365.2089 ANGLE = 3682.9387 DIHED = 5408.6735 1-4 NB = 1780.2699 1-4 EEL = 24407.0246 VDWAALS = 52339.7707 EELEC = -485246.6512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 381484.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317996.5228 EKtot = 78202.2049 EPtot = -396198.7277 BOND = 1364.6023 ANGLE = 3778.7439 DIHED = 5414.3803 1-4 NB = 1764.2523 1-4 EEL = 24365.6414 VDWAALS = 52405.6507 EELEC = -485291.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 381485.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317995.8058 EKtot = 78212.8911 EPtot = -396208.6969 BOND = 1364.0778 ANGLE = 3719.6849 DIHED = 5420.7467 1-4 NB = 1791.3469 1-4 EEL = 24407.4339 VDWAALS = 52745.2647 EELEC = -485657.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 381486.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -317995.1551 EKtot = 78488.0660 EPtot = -396483.2211 BOND = 1397.9971 ANGLE = 3680.8113 DIHED = 5358.6937 1-4 NB = 1769.8672 1-4 EEL = 24372.5219 VDWAALS = 51890.7750 EELEC = -484953.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 381487.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -317996.5244 EKtot = 77929.4527 EPtot = -395925.9771 BOND = 1359.7455 ANGLE = 3670.4429 DIHED = 5398.4084 1-4 NB = 1813.1133 1-4 EEL = 24414.5287 VDWAALS = 52328.0917 EELEC = -484910.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 381488.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317994.9624 EKtot = 78151.0768 EPtot = -396146.0391 BOND = 1380.7680 ANGLE = 3686.9939 DIHED = 5381.9005 1-4 NB = 1826.8083 1-4 EEL = 24458.3105 VDWAALS = 52047.4650 EELEC = -484928.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 381489.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -317995.3497 EKtot = 78271.7348 EPtot = -396267.0845 BOND = 1379.0236 ANGLE = 3732.5663 DIHED = 5385.3058 1-4 NB = 1805.5489 1-4 EEL = 24409.7614 VDWAALS = 52737.1390 EELEC = -485716.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 381490.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -317998.0625 EKtot = 78405.9263 EPtot = -396403.9888 BOND = 1344.5775 ANGLE = 3715.6226 DIHED = 5407.0957 1-4 NB = 1793.3710 1-4 EEL = 24404.7732 VDWAALS = 52864.5104 EELEC = -485933.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 381491.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -317996.3088 EKtot = 78576.1396 EPtot = -396572.4484 BOND = 1375.6161 ANGLE = 3722.4135 DIHED = 5366.9871 1-4 NB = 1785.6096 1-4 EEL = 24385.7269 VDWAALS = 52619.8166 EELEC = -485828.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 381492.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -317995.9104 EKtot = 77982.7279 EPtot = -395978.6382 BOND = 1409.9059 ANGLE = 3719.7205 DIHED = 5405.0782 1-4 NB = 1755.9256 1-4 EEL = 24325.6935 VDWAALS = 52660.9367 EELEC = -485255.8986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 381493.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317995.3885 EKtot = 78184.5187 EPtot = -396179.9072 BOND = 1442.5440 ANGLE = 3782.9899 DIHED = 5396.0847 1-4 NB = 1797.0123 1-4 EEL = 24405.5623 VDWAALS = 52716.4647 EELEC = -485720.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 381494.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317995.8004 EKtot = 78061.2686 EPtot = -396057.0690 BOND = 1399.1896 ANGLE = 3778.6100 DIHED = 5393.6563 1-4 NB = 1788.6734 1-4 EEL = 24441.9964 VDWAALS = 52715.3657 EELEC = -485574.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 381495.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317996.4859 EKtot = 78256.8867 EPtot = -396253.3726 BOND = 1391.2278 ANGLE = 3692.0701 DIHED = 5373.9718 1-4 NB = 1794.2025 1-4 EEL = 24402.5429 VDWAALS = 52516.8865 EELEC = -485424.2741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 381496.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -317993.8490 EKtot = 77754.9371 EPtot = -395748.7861 BOND = 1483.1375 ANGLE = 3714.7528 DIHED = 5368.1122 1-4 NB = 1787.1960 1-4 EEL = 24359.1518 VDWAALS = 52060.3721 EELEC = -484521.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 381497.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317994.8408 EKtot = 78227.5703 EPtot = -396222.4112 BOND = 1465.6155 ANGLE = 3749.0259 DIHED = 5400.6381 1-4 NB = 1786.3849 1-4 EEL = 24356.7885 VDWAALS = 52609.1874 EELEC = -485590.0514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7702E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 381498.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317996.3629 EKtot = 78107.3352 EPtot = -396103.6981 BOND = 1371.4148 ANGLE = 3719.7655 DIHED = 5407.0616 1-4 NB = 1819.5750 1-4 EEL = 24424.0647 VDWAALS = 52586.6411 EELEC = -485432.2208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 381499.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317994.6323 EKtot = 78257.3519 EPtot = -396251.9843 BOND = 1417.5514 ANGLE = 3786.6860 DIHED = 5380.5039 1-4 NB = 1810.2583 1-4 EEL = 24379.9645 VDWAALS = 52421.5858 EELEC = -485448.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 381500.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317994.6137 EKtot = 78091.4535 EPtot = -396086.0672 BOND = 1361.3763 ANGLE = 3774.5718 DIHED = 5377.2697 1-4 NB = 1818.6497 1-4 EEL = 24375.4742 VDWAALS = 52657.1564 EELEC = -485450.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 381501.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317995.6829 EKtot = 78259.0636 EPtot = -396254.7465 BOND = 1410.7823 ANGLE = 3682.1546 DIHED = 5398.1979 1-4 NB = 1817.4620 1-4 EEL = 24462.1344 VDWAALS = 51956.1094 EELEC = -484981.5871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 381502.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317994.9244 EKtot = 78246.1552 EPtot = -396241.0795 BOND = 1397.6637 ANGLE = 3678.4596 DIHED = 5404.7034 1-4 NB = 1793.0616 1-4 EEL = 24334.5994 VDWAALS = 51720.9125 EELEC = -484570.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 381503.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317994.9796 EKtot = 78192.3256 EPtot = -396187.3052 BOND = 1371.3288 ANGLE = 3717.2316 DIHED = 5390.1259 1-4 NB = 1798.9571 1-4 EEL = 24328.8644 VDWAALS = 52131.1556 EELEC = -484924.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 381504.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317996.5594 EKtot = 78318.6894 EPtot = -396315.2488 BOND = 1419.4082 ANGLE = 3632.5570 DIHED = 5376.3905 1-4 NB = 1798.9020 1-4 EEL = 24397.7752 VDWAALS = 52774.3217 EELEC = -485714.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 381505.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317997.9699 EKtot = 78225.5613 EPtot = -396223.5312 BOND = 1354.7070 ANGLE = 3709.2998 DIHED = 5389.9075 1-4 NB = 1813.9488 1-4 EEL = 24391.3214 VDWAALS = 52740.3829 EELEC = -485623.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 381506.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317995.1283 EKtot = 78281.0424 EPtot = -396276.1707 BOND = 1325.3964 ANGLE = 3733.3058 DIHED = 5419.4966 1-4 NB = 1813.0583 1-4 EEL = 24361.1989 VDWAALS = 52217.7916 EELEC = -485146.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 381507.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317996.2100 EKtot = 78043.5272 EPtot = -396039.7372 BOND = 1322.4124 ANGLE = 3688.6915 DIHED = 5379.7511 1-4 NB = 1812.9093 1-4 EEL = 24393.2781 VDWAALS = 51892.5153 EELEC = -484529.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 381508.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317996.4408 EKtot = 78318.3119 EPtot = -396314.7527 BOND = 1405.5815 ANGLE = 3716.0311 DIHED = 5394.4062 1-4 NB = 1762.2344 1-4 EEL = 24361.1205 VDWAALS = 52504.9294 EELEC = -485459.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 381509.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317996.2194 EKtot = 78040.4469 EPtot = -396036.6663 BOND = 1476.4263 ANGLE = 3621.6150 DIHED = 5404.8939 1-4 NB = 1763.6054 1-4 EEL = 24342.3282 VDWAALS = 52830.5001 EELEC = -485476.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 381510.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317995.5608 EKtot = 78055.5351 EPtot = -396051.0959 BOND = 1416.6184 ANGLE = 3787.6209 DIHED = 5404.8368 1-4 NB = 1812.0400 1-4 EEL = 24321.4307 VDWAALS = 52220.5894 EELEC = -485014.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 381511.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -317997.8000 EKtot = 78672.1820 EPtot = -396669.9820 BOND = 1430.1670 ANGLE = 3659.2712 DIHED = 5398.9813 1-4 NB = 1821.8830 1-4 EEL = 24392.7842 VDWAALS = 52398.1206 EELEC = -485771.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 381512.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317995.7614 EKtot = 78016.8576 EPtot = -396012.6190 BOND = 1402.0064 ANGLE = 3736.5625 DIHED = 5422.1461 1-4 NB = 1804.1742 1-4 EEL = 24391.0174 VDWAALS = 52197.9035 EELEC = -484966.4290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 381513.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -317998.3788 EKtot = 78421.4027 EPtot = -396419.7816 BOND = 1368.0645 ANGLE = 3681.9770 DIHED = 5399.6707 1-4 NB = 1795.3908 1-4 EEL = 24406.5767 VDWAALS = 52634.6750 EELEC = -485706.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 381514.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -317997.4079 EKtot = 78588.2437 EPtot = -396585.6516 BOND = 1373.3193 ANGLE = 3642.9653 DIHED = 5373.5114 1-4 NB = 1842.1980 1-4 EEL = 24424.0949 VDWAALS = 52046.3889 EELEC = -485288.1294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 381515.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317997.5311 EKtot = 78293.8891 EPtot = -396291.4202 BOND = 1411.3206 ANGLE = 3748.7289 DIHED = 5356.7731 1-4 NB = 1797.4610 1-4 EEL = 24329.5484 VDWAALS = 52057.7816 EELEC = -484993.0337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 381516.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317997.2769 EKtot = 78044.1143 EPtot = -396041.3912 BOND = 1423.7696 ANGLE = 3715.6230 DIHED = 5387.8880 1-4 NB = 1772.9151 1-4 EEL = 24315.7171 VDWAALS = 52419.3104 EELEC = -485076.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 381517.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -317995.5660 EKtot = 78466.9704 EPtot = -396462.5364 BOND = 1368.0014 ANGLE = 3647.5663 DIHED = 5445.8097 1-4 NB = 1792.6140 1-4 EEL = 24337.1757 VDWAALS = 52223.6442 EELEC = -485277.3478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 381518.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317994.4187 EKtot = 78134.7615 EPtot = -396129.1802 BOND = 1410.1091 ANGLE = 3759.6304 DIHED = 5438.4280 1-4 NB = 1788.1075 1-4 EEL = 24340.0164 VDWAALS = 52331.6615 EELEC = -485197.1329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 381519.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -317994.5271 EKtot = 77974.8349 EPtot = -395969.3620 BOND = 1402.5288 ANGLE = 3768.6614 DIHED = 5397.7822 1-4 NB = 1788.8448 1-4 EEL = 24334.3970 VDWAALS = 52538.0348 EELEC = -485199.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 381520.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -317995.0518 EKtot = 77750.5397 EPtot = -395745.5915 BOND = 1391.2440 ANGLE = 3713.3460 DIHED = 5401.3632 1-4 NB = 1798.4787 1-4 EEL = 24358.9890 VDWAALS = 52128.2020 EELEC = -484537.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 381521.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317997.0720 EKtot = 78264.0501 EPtot = -396261.1222 BOND = 1384.5593 ANGLE = 3698.3751 DIHED = 5391.4456 1-4 NB = 1797.6103 1-4 EEL = 24335.9281 VDWAALS = 52252.7059 EELEC = -485121.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 381522.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317994.6731 EKtot = 78094.1396 EPtot = -396088.8127 BOND = 1389.3320 ANGLE = 3798.7105 DIHED = 5402.8315 1-4 NB = 1791.0052 1-4 EEL = 24373.8011 VDWAALS = 52304.8942 EELEC = -485149.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 381523.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -317996.0835 EKtot = 78391.5025 EPtot = -396387.5861 BOND = 1405.7780 ANGLE = 3762.7794 DIHED = 5389.9507 1-4 NB = 1789.6539 1-4 EEL = 24363.7985 VDWAALS = 52727.5099 EELEC = -485827.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 381524.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317996.3968 EKtot = 78045.5115 EPtot = -396041.9082 BOND = 1346.2863 ANGLE = 3731.6701 DIHED = 5462.7221 1-4 NB = 1824.6822 1-4 EEL = 24432.2582 VDWAALS = 52384.8572 EELEC = -485224.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 381525.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317996.3424 EKtot = 78130.3037 EPtot = -396126.6461 BOND = 1409.8191 ANGLE = 3757.1202 DIHED = 5441.5328 1-4 NB = 1787.7194 1-4 EEL = 24395.6562 VDWAALS = 52626.7332 EELEC = -485545.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 381526.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317997.3592 EKtot = 78138.5749 EPtot = -396135.9341 BOND = 1395.2727 ANGLE = 3762.5173 DIHED = 5430.3490 1-4 NB = 1787.2141 1-4 EEL = 24374.8180 VDWAALS = 52110.7057 EELEC = -484996.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 381527.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317996.9837 EKtot = 78371.9556 EPtot = -396368.9393 BOND = 1405.7193 ANGLE = 3732.2686 DIHED = 5444.1315 1-4 NB = 1777.5918 1-4 EEL = 24341.2975 VDWAALS = 52531.9955 EELEC = -485601.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 381528.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317995.1740 EKtot = 77959.0078 EPtot = -395954.1818 BOND = 1436.1301 ANGLE = 3662.2655 DIHED = 5392.9647 1-4 NB = 1809.4596 1-4 EEL = 24429.6996 VDWAALS = 52469.6361 EELEC = -485154.3374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 381529.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317995.1995 EKtot = 78107.9196 EPtot = -396103.1191 BOND = 1450.7168 ANGLE = 3689.5487 DIHED = 5399.7948 1-4 NB = 1770.9045 1-4 EEL = 24331.9720 VDWAALS = 52731.7911 EELEC = -485477.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 381530.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317994.0327 EKtot = 78099.7402 EPtot = -396093.7729 BOND = 1432.3833 ANGLE = 3696.5265 DIHED = 5437.3025 1-4 NB = 1764.8168 1-4 EEL = 24368.3392 VDWAALS = 52478.9082 EELEC = -485272.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 381531.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317994.2692 EKtot = 78064.7900 EPtot = -396059.0592 BOND = 1461.3627 ANGLE = 3730.4111 DIHED = 5393.0142 1-4 NB = 1751.1391 1-4 EEL = 24357.8256 VDWAALS = 52309.0706 EELEC = -485061.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 381532.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317995.6970 EKtot = 78172.2714 EPtot = -396167.9685 BOND = 1437.3664 ANGLE = 3658.0696 DIHED = 5429.1467 1-4 NB = 1806.5355 1-4 EEL = 24384.4133 VDWAALS = 52328.8301 EELEC = -485212.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 381533.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317997.0518 EKtot = 78203.3164 EPtot = -396200.3682 BOND = 1442.2934 ANGLE = 3718.9484 DIHED = 5403.0330 1-4 NB = 1809.5280 1-4 EEL = 24351.0396 VDWAALS = 52448.8797 EELEC = -485374.0904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 381534.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -317998.2940 EKtot = 78335.2828 EPtot = -396333.5768 BOND = 1393.5371 ANGLE = 3710.4033 DIHED = 5388.6076 1-4 NB = 1786.5004 1-4 EEL = 24411.2765 VDWAALS = 52591.6632 EELEC = -485615.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 381535.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317997.1929 EKtot = 78136.6683 EPtot = -396133.8612 BOND = 1405.1185 ANGLE = 3771.6120 DIHED = 5391.9312 1-4 NB = 1800.0609 1-4 EEL = 24415.4146 VDWAALS = 52506.7178 EELEC = -485424.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 381536.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317996.2444 EKtot = 78109.7399 EPtot = -396105.9843 BOND = 1439.3761 ANGLE = 3752.9945 DIHED = 5443.2370 1-4 NB = 1795.8922 1-4 EEL = 24378.2700 VDWAALS = 52450.5685 EELEC = -485366.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 381537.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317996.5851 EKtot = 78183.8549 EPtot = -396180.4400 BOND = 1438.2644 ANGLE = 3750.1740 DIHED = 5377.6460 1-4 NB = 1795.2960 1-4 EEL = 24391.0096 VDWAALS = 52567.7242 EELEC = -485500.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 381538.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317996.6689 EKtot = 78124.2338 EPtot = -396120.9027 BOND = 1447.8895 ANGLE = 3750.0586 DIHED = 5389.3739 1-4 NB = 1773.9445 1-4 EEL = 24326.7642 VDWAALS = 51666.3062 EELEC = -484475.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 381539.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317995.3010 EKtot = 78098.4914 EPtot = -396093.7924 BOND = 1469.7640 ANGLE = 3705.6505 DIHED = 5416.9100 1-4 NB = 1791.0894 1-4 EEL = 24380.7914 VDWAALS = 52396.2979 EELEC = -485254.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 381540.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317996.5141 EKtot = 78096.6962 EPtot = -396093.2102 BOND = 1419.0506 ANGLE = 3711.4759 DIHED = 5389.8081 1-4 NB = 1770.8010 1-4 EEL = 24357.2209 VDWAALS = 52283.2814 EELEC = -485024.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 381541.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.6840 EKtot = 78179.1689 EPtot = -396176.8529 BOND = 1342.1595 ANGLE = 3795.3539 DIHED = 5412.0852 1-4 NB = 1819.7569 1-4 EEL = 24323.7127 VDWAALS = 52695.2768 EELEC = -485565.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 381542.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -317995.7072 EKtot = 77881.5438 EPtot = -395877.2511 BOND = 1387.5529 ANGLE = 3753.4435 DIHED = 5379.5448 1-4 NB = 1793.2915 1-4 EEL = 24448.4599 VDWAALS = 52721.1214 EELEC = -485360.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 381543.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317998.2322 EKtot = 78133.5734 EPtot = -396131.8056 BOND = 1420.5920 ANGLE = 3811.0094 DIHED = 5390.6456 1-4 NB = 1792.0081 1-4 EEL = 24354.3993 VDWAALS = 52744.0215 EELEC = -485644.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9160E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 381544.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317996.5791 EKtot = 78119.4301 EPtot = -396116.0091 BOND = 1469.6441 ANGLE = 3725.5782 DIHED = 5406.2670 1-4 NB = 1807.8538 1-4 EEL = 24390.3008 VDWAALS = 52400.6087 EELEC = -485316.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 381545.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317996.0989 EKtot = 78017.0218 EPtot = -396013.1207 BOND = 1446.4632 ANGLE = 3749.1208 DIHED = 5407.5508 1-4 NB = 1780.3813 1-4 EEL = 24388.8787 VDWAALS = 52484.0465 EELEC = -485269.5621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 381546.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317995.8538 EKtot = 78095.1918 EPtot = -396091.0456 BOND = 1394.6939 ANGLE = 3724.3223 DIHED = 5418.7548 1-4 NB = 1814.6073 1-4 EEL = 24413.0359 VDWAALS = 51858.7247 EELEC = -484715.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 381547.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317996.2471 EKtot = 78281.7673 EPtot = -396278.0143 BOND = 1409.3724 ANGLE = 3725.0185 DIHED = 5396.5345 1-4 NB = 1801.1986 1-4 EEL = 24396.9324 VDWAALS = 52557.4201 EELEC = -485564.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6524E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 381548.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317996.6526 EKtot = 78260.4470 EPtot = -396257.0997 BOND = 1417.0562 ANGLE = 3687.1551 DIHED = 5383.0035 1-4 NB = 1818.7503 1-4 EEL = 24375.9161 VDWAALS = 51938.2613 EELEC = -484877.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 381549.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317996.7566 EKtot = 78246.8973 EPtot = -396243.6539 BOND = 1399.8600 ANGLE = 3777.3324 DIHED = 5415.2689 1-4 NB = 1801.3116 1-4 EEL = 24311.3393 VDWAALS = 52813.0905 EELEC = -485761.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 381550.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317996.8778 EKtot = 78288.3752 EPtot = -396285.2530 BOND = 1385.0184 ANGLE = 3729.0842 DIHED = 5422.3436 1-4 NB = 1807.2413 1-4 EEL = 24354.7807 VDWAALS = 52933.3550 EELEC = -485917.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 381551.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317995.6336 EKtot = 78191.4171 EPtot = -396187.0507 BOND = 1452.8835 ANGLE = 3720.6346 DIHED = 5421.2186 1-4 NB = 1797.3539 1-4 EEL = 24363.1487 VDWAALS = 52710.6072 EELEC = -485652.8973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7528E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 381552.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317995.0450 EKtot = 78044.4798 EPtot = -396039.5248 BOND = 1412.3863 ANGLE = 3738.1954 DIHED = 5434.2056 1-4 NB = 1831.7310 1-4 EEL = 24397.1682 VDWAALS = 52824.2610 EELEC = -485677.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 381553.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -317995.3627 EKtot = 77993.7003 EPtot = -395989.0630 BOND = 1421.8107 ANGLE = 3806.2478 DIHED = 5402.2628 1-4 NB = 1778.4154 1-4 EEL = 24319.2124 VDWAALS = 52368.6982 EELEC = -485085.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 381554.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317996.6555 EKtot = 78079.9106 EPtot = -396076.5661 BOND = 1421.0199 ANGLE = 3725.3339 DIHED = 5406.0455 1-4 NB = 1819.4295 1-4 EEL = 24403.1672 VDWAALS = 52586.9632 EELEC = -485438.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 381555.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -317995.9842 EKtot = 77919.4375 EPtot = -395915.4217 BOND = 1429.8847 ANGLE = 3774.0900 DIHED = 5433.7559 1-4 NB = 1768.2074 1-4 EEL = 24403.6942 VDWAALS = 52041.6176 EELEC = -484766.6716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 381556.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317996.3584 EKtot = 78236.7170 EPtot = -396233.0755 BOND = 1397.5123 ANGLE = 3719.9801 DIHED = 5412.5412 1-4 NB = 1795.8440 1-4 EEL = 24357.8902 VDWAALS = 52702.5409 EELEC = -485619.3842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 381557.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317996.9822 EKtot = 78438.7988 EPtot = -396435.7810 BOND = 1424.9642 ANGLE = 3728.9371 DIHED = 5414.1214 1-4 NB = 1772.5230 1-4 EEL = 24354.3948 VDWAALS = 52646.3201 EELEC = -485777.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 381558.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -317995.6104 EKtot = 78379.2687 EPtot = -396374.8791 BOND = 1462.3550 ANGLE = 3739.4071 DIHED = 5395.6727 1-4 NB = 1781.7319 1-4 EEL = 24385.2215 VDWAALS = 52593.9084 EELEC = -485733.1758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 381559.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -317997.0833 EKtot = 77875.1109 EPtot = -395872.1943 BOND = 1403.5944 ANGLE = 3719.4798 DIHED = 5372.8807 1-4 NB = 1818.3420 1-4 EEL = 24352.5423 VDWAALS = 52170.6033 EELEC = -484709.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 381560.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317996.5397 EKtot = 78318.3045 EPtot = -396314.8441 BOND = 1405.0400 ANGLE = 3754.7004 DIHED = 5390.7154 1-4 NB = 1771.8761 1-4 EEL = 24331.1525 VDWAALS = 52476.1207 EELEC = -485444.4492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 381561.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317995.3816 EKtot = 78175.9251 EPtot = -396171.3067 BOND = 1422.5877 ANGLE = 3773.9948 DIHED = 5346.8272 1-4 NB = 1810.5631 1-4 EEL = 24388.0354 VDWAALS = 52897.6721 EELEC = -485810.9871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 381562.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317995.7151 EKtot = 78049.3275 EPtot = -396045.0426 BOND = 1414.2019 ANGLE = 3761.0677 DIHED = 5374.9560 1-4 NB = 1811.5623 1-4 EEL = 24385.6253 VDWAALS = 52638.7338 EELEC = -485431.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 381563.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -317995.5181 EKtot = 77933.5498 EPtot = -395929.0679 BOND = 1423.6820 ANGLE = 3712.8736 DIHED = 5350.0460 1-4 NB = 1813.3213 1-4 EEL = 24406.8206 VDWAALS = 52759.7739 EELEC = -485395.5854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 381564.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317997.4093 EKtot = 78298.6045 EPtot = -396296.0138 BOND = 1349.5139 ANGLE = 3719.2450 DIHED = 5393.6981 1-4 NB = 1819.5517 1-4 EEL = 24402.1144 VDWAALS = 52503.2803 EELEC = -485483.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 381565.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317995.3924 EKtot = 77915.2394 EPtot = -395910.6318 BOND = 1397.3897 ANGLE = 3745.3293 DIHED = 5393.1889 1-4 NB = 1780.5168 1-4 EEL = 24327.7333 VDWAALS = 52581.8642 EELEC = -485136.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 381566.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317996.1418 EKtot = 78144.5308 EPtot = -396140.6726 BOND = 1409.3812 ANGLE = 3654.0592 DIHED = 5380.4831 1-4 NB = 1792.5039 1-4 EEL = 24405.5511 VDWAALS = 52561.8293 EELEC = -485344.4804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 381567.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317996.7654 EKtot = 77939.0479 EPtot = -395935.8133 BOND = 1303.9887 ANGLE = 3754.3162 DIHED = 5419.5465 1-4 NB = 1787.3602 1-4 EEL = 24440.6600 VDWAALS = 52967.2956 EELEC = -485608.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 381568.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317996.6545 EKtot = 78049.7743 EPtot = -396046.4288 BOND = 1375.2352 ANGLE = 3693.0078 DIHED = 5391.3162 1-4 NB = 1839.8182 1-4 EEL = 24327.7121 VDWAALS = 52670.2311 EELEC = -485343.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 381569.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317998.0021 EKtot = 78289.0143 EPtot = -396287.0164 BOND = 1378.9973 ANGLE = 3681.7516 DIHED = 5400.7479 1-4 NB = 1804.8210 1-4 EEL = 24389.5525 VDWAALS = 52364.2123 EELEC = -485307.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 381570.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317996.0802 EKtot = 78279.2276 EPtot = -396275.3078 BOND = 1368.8636 ANGLE = 3678.3789 DIHED = 5377.4657 1-4 NB = 1766.2893 1-4 EEL = 24355.8161 VDWAALS = 52720.3696 EELEC = -485542.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 381571.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317997.1462 EKtot = 78087.1403 EPtot = -396084.2865 BOND = 1390.8932 ANGLE = 3691.6469 DIHED = 5399.2273 1-4 NB = 1814.0904 1-4 EEL = 24423.6747 VDWAALS = 52474.2008 EELEC = -485278.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 381572.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317996.4089 EKtot = 78369.8606 EPtot = -396366.2696 BOND = 1398.2171 ANGLE = 3744.9442 DIHED = 5439.2998 1-4 NB = 1759.9926 1-4 EEL = 24326.6795 VDWAALS = 52996.6912 EELEC = -486032.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 381573.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317996.0133 EKtot = 78252.5151 EPtot = -396248.5284 BOND = 1386.2349 ANGLE = 3754.9348 DIHED = 5420.2861 1-4 NB = 1797.2482 1-4 EEL = 24415.3011 VDWAALS = 52586.5681 EELEC = -485609.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 381574.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317995.3424 EKtot = 78233.8270 EPtot = -396229.1694 BOND = 1382.6810 ANGLE = 3693.0949 DIHED = 5422.6283 1-4 NB = 1803.3493 1-4 EEL = 24373.0309 VDWAALS = 52659.8797 EELEC = -485563.8334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 381575.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317995.3803 EKtot = 78179.1837 EPtot = -396174.5640 BOND = 1339.4789 ANGLE = 3728.9123 DIHED = 5384.3036 1-4 NB = 1806.4290 1-4 EEL = 24447.9704 VDWAALS = 52428.6711 EELEC = -485310.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 381576.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -317995.4985 EKtot = 77750.6785 EPtot = -395746.1769 BOND = 1367.0827 ANGLE = 3759.4833 DIHED = 5411.5121 1-4 NB = 1795.5276 1-4 EEL = 24466.2859 VDWAALS = 52201.0206 EELEC = -484747.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 381577.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317998.2170 EKtot = 78275.5805 EPtot = -396273.7976 BOND = 1399.5324 ANGLE = 3670.8453 DIHED = 5390.5574 1-4 NB = 1768.4851 1-4 EEL = 24370.3145 VDWAALS = 52289.1690 EELEC = -485162.7012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 381578.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317998.1910 EKtot = 78188.6712 EPtot = -396186.8622 BOND = 1339.8218 ANGLE = 3625.3974 DIHED = 5394.1203 1-4 NB = 1781.6632 1-4 EEL = 24398.1747 VDWAALS = 52457.2555 EELEC = -485183.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 381579.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317996.3644 EKtot = 78255.2957 EPtot = -396251.6600 BOND = 1362.9806 ANGLE = 3714.7041 DIHED = 5408.6581 1-4 NB = 1797.3135 1-4 EEL = 24433.9320 VDWAALS = 52668.6068 EELEC = -485637.8551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 381580.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -317996.5067 EKtot = 77854.1328 EPtot = -395850.6395 BOND = 1386.5863 ANGLE = 3677.1751 DIHED = 5362.7558 1-4 NB = 1772.9871 1-4 EEL = 24370.3394 VDWAALS = 52863.0070 EELEC = -485283.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 381581.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317995.5470 EKtot = 78242.7567 EPtot = -396238.3037 BOND = 1370.8752 ANGLE = 3633.0282 DIHED = 5382.4076 1-4 NB = 1782.5817 1-4 EEL = 24364.8258 VDWAALS = 52686.5111 EELEC = -485458.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 381582.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317994.9805 EKtot = 78354.8170 EPtot = -396349.7975 BOND = 1411.4249 ANGLE = 3686.9726 DIHED = 5402.4153 1-4 NB = 1781.1963 1-4 EEL = 24356.4501 VDWAALS = 52476.3380 EELEC = -485464.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 381583.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317997.6872 EKtot = 77990.1945 EPtot = -395987.8817 BOND = 1359.6013 ANGLE = 3688.2074 DIHED = 5372.0969 1-4 NB = 1775.7590 1-4 EEL = 24450.2099 VDWAALS = 52581.9622 EELEC = -485215.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 381584.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -317995.8902 EKtot = 77918.0316 EPtot = -395913.9218 BOND = 1365.9808 ANGLE = 3688.3840 DIHED = 5350.0241 1-4 NB = 1815.6552 1-4 EEL = 24456.4351 VDWAALS = 52631.7870 EELEC = -485222.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 381585.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317997.0646 EKtot = 78120.5364 EPtot = -396117.6010 BOND = 1369.2793 ANGLE = 3765.9344 DIHED = 5377.3898 1-4 NB = 1789.4706 1-4 EEL = 24391.2318 VDWAALS = 52219.0543 EELEC = -485029.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 381586.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317996.6585 EKtot = 78220.3702 EPtot = -396217.0287 BOND = 1405.7564 ANGLE = 3692.5186 DIHED = 5341.8006 1-4 NB = 1813.6592 1-4 EEL = 24345.8912 VDWAALS = 52077.7578 EELEC = -484894.4123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 381587.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317995.8224 EKtot = 78314.2519 EPtot = -396310.0743 BOND = 1388.2189 ANGLE = 3687.7260 DIHED = 5386.8988 1-4 NB = 1793.0107 1-4 EEL = 24391.4887 VDWAALS = 52586.3077 EELEC = -485543.7251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 381588.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -317996.5083 EKtot = 78359.4993 EPtot = -396356.0076 BOND = 1349.8172 ANGLE = 3720.2265 DIHED = 5409.7634 1-4 NB = 1806.7306 1-4 EEL = 24343.6961 VDWAALS = 52605.7844 EELEC = -485592.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 381589.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -317994.7512 EKtot = 77904.8737 EPtot = -395899.6249 BOND = 1367.3945 ANGLE = 3794.5551 DIHED = 5421.8521 1-4 NB = 1766.5473 1-4 EEL = 24368.6202 VDWAALS = 52498.6323 EELEC = -485117.2264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 381590.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -317996.0078 EKtot = 78366.9862 EPtot = -396362.9940 BOND = 1356.6116 ANGLE = 3682.5106 DIHED = 5397.1668 1-4 NB = 1826.1400 1-4 EEL = 24370.1984 VDWAALS = 52518.9355 EELEC = -485514.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 381591.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317996.2904 EKtot = 78220.8213 EPtot = -396217.1117 BOND = 1360.3431 ANGLE = 3744.2622 DIHED = 5362.7133 1-4 NB = 1789.1362 1-4 EEL = 24403.8816 VDWAALS = 52386.2641 EELEC = -485263.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 381592.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317995.1266 EKtot = 78051.8583 EPtot = -396046.9849 BOND = 1394.4225 ANGLE = 3756.9433 DIHED = 5380.0004 1-4 NB = 1780.2667 1-4 EEL = 24363.1740 VDWAALS = 51981.7034 EELEC = -484703.4953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 381593.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317996.7460 EKtot = 78102.9408 EPtot = -396099.6868 BOND = 1368.1414 ANGLE = 3714.3207 DIHED = 5358.2226 1-4 NB = 1793.7758 1-4 EEL = 24478.9592 VDWAALS = 52063.4266 EELEC = -484876.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 381594.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -317997.0373 EKtot = 77937.1681 EPtot = -395934.2054 BOND = 1371.5574 ANGLE = 3769.2236 DIHED = 5382.7645 1-4 NB = 1774.3548 1-4 EEL = 24375.0354 VDWAALS = 52074.7460 EELEC = -484681.8872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 381595.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -317995.7322 EKtot = 77926.0167 EPtot = -395921.7489 BOND = 1394.5708 ANGLE = 3755.9466 DIHED = 5391.8019 1-4 NB = 1780.8585 1-4 EEL = 24390.6996 VDWAALS = 52193.8503 EELEC = -484829.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 381596.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317995.2787 EKtot = 78243.7915 EPtot = -396239.0702 BOND = 1420.7850 ANGLE = 3756.1500 DIHED = 5375.0621 1-4 NB = 1810.6722 1-4 EEL = 24366.7275 VDWAALS = 52168.8399 EELEC = -485137.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 381597.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317996.4188 EKtot = 78369.0822 EPtot = -396365.5010 BOND = 1415.5411 ANGLE = 3860.1017 DIHED = 5422.6144 1-4 NB = 1744.9773 1-4 EEL = 24297.4463 VDWAALS = 52782.8322 EELEC = -485889.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 381598.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317994.2339 EKtot = 77890.8589 EPtot = -395885.0929 BOND = 1426.4694 ANGLE = 3745.3851 DIHED = 5399.6385 1-4 NB = 1785.6191 1-4 EEL = 24440.2130 VDWAALS = 52747.0340 EELEC = -485429.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 381599.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -317994.9529 EKtot = 78344.1867 EPtot = -396339.1396 BOND = 1473.6184 ANGLE = 3678.8824 DIHED = 5381.2069 1-4 NB = 1814.7369 1-4 EEL = 24406.1458 VDWAALS = 52209.5683 EELEC = -485303.2983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 381600.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317995.9432 EKtot = 78062.2308 EPtot = -396058.1739 BOND = 1409.8957 ANGLE = 3701.2118 DIHED = 5378.0384 1-4 NB = 1766.5777 1-4 EEL = 24388.5981 VDWAALS = 52249.7446 EELEC = -484952.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 381601.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317994.7240 EKtot = 78084.6909 EPtot = -396079.4149 BOND = 1445.6728 ANGLE = 3827.8647 DIHED = 5380.1312 1-4 NB = 1776.9427 1-4 EEL = 24369.4657 VDWAALS = 52560.5361 EELEC = -485440.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5516E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 381602.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -317995.3563 EKtot = 78352.9340 EPtot = -396348.2903 BOND = 1425.3155 ANGLE = 3796.8890 DIHED = 5420.2255 1-4 NB = 1795.4300 1-4 EEL = 24438.0629 VDWAALS = 51883.1272 EELEC = -485107.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 381603.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317997.0349 EKtot = 78210.9092 EPtot = -396207.9442 BOND = 1393.3002 ANGLE = 3746.1604 DIHED = 5398.0690 1-4 NB = 1798.3714 1-4 EEL = 24434.6450 VDWAALS = 52536.9678 EELEC = -485515.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 381604.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -317994.9188 EKtot = 77872.7483 EPtot = -395867.6672 BOND = 1439.1670 ANGLE = 3814.7721 DIHED = 5347.2851 1-4 NB = 1800.1173 1-4 EEL = 24341.0761 VDWAALS = 52389.3518 EELEC = -484999.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 381605.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317996.0830 EKtot = 78153.7258 EPtot = -396149.8088 BOND = 1439.1850 ANGLE = 3751.1217 DIHED = 5378.6395 1-4 NB = 1830.8264 1-4 EEL = 24400.8438 VDWAALS = 51976.8878 EELEC = -484927.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 381606.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317996.1569 EKtot = 78110.8411 EPtot = -396106.9980 BOND = 1474.8452 ANGLE = 3667.1097 DIHED = 5355.5361 1-4 NB = 1763.0187 1-4 EEL = 24319.9018 VDWAALS = 52589.9305 EELEC = -485277.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 381607.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317995.7774 EKtot = 78091.4146 EPtot = -396087.1920 BOND = 1427.9111 ANGLE = 3682.8660 DIHED = 5376.7997 1-4 NB = 1793.2707 1-4 EEL = 24396.5137 VDWAALS = 52204.4268 EELEC = -484968.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 381608.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317995.5791 EKtot = 78018.6614 EPtot = -396014.2405 BOND = 1428.2553 ANGLE = 3701.8067 DIHED = 5384.7563 1-4 NB = 1800.5926 1-4 EEL = 24417.8900 VDWAALS = 52823.6766 EELEC = -485571.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 381609.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317996.4035 EKtot = 78311.4247 EPtot = -396307.8282 BOND = 1437.0850 ANGLE = 3617.2439 DIHED = 5347.1998 1-4 NB = 1811.8071 1-4 EEL = 24398.9736 VDWAALS = 52241.9231 EELEC = -485162.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 381610.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317996.9841 EKtot = 78191.1949 EPtot = -396188.1789 BOND = 1396.6435 ANGLE = 3688.1355 DIHED = 5343.9247 1-4 NB = 1784.5723 1-4 EEL = 24403.8018 VDWAALS = 53019.3096 EELEC = -485824.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 381611.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317996.2241 EKtot = 78344.6841 EPtot = -396340.9082 BOND = 1367.2676 ANGLE = 3743.1147 DIHED = 5369.0215 1-4 NB = 1779.4871 1-4 EEL = 24398.8709 VDWAALS = 52316.6942 EELEC = -485315.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 381612.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -317995.8458 EKtot = 78323.5343 EPtot = -396319.3801 BOND = 1331.8969 ANGLE = 3695.3059 DIHED = 5322.6854 1-4 NB = 1830.6622 1-4 EEL = 24421.3729 VDWAALS = 52456.0912 EELEC = -485377.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 381613.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317993.6406 EKtot = 78122.4358 EPtot = -396116.0764 BOND = 1457.5259 ANGLE = 3704.7362 DIHED = 5388.2897 1-4 NB = 1748.9533 1-4 EEL = 24320.7937 VDWAALS = 52582.1516 EELEC = -485318.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 381614.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -317995.5652 EKtot = 78408.4363 EPtot = -396404.0015 BOND = 1386.1484 ANGLE = 3696.6942 DIHED = 5332.0940 1-4 NB = 1787.3575 1-4 EEL = 24425.5482 VDWAALS = 52328.3276 EELEC = -485360.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 381615.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317996.5627 EKtot = 78254.1132 EPtot = -396250.6759 BOND = 1424.7940 ANGLE = 3702.7296 DIHED = 5374.2123 1-4 NB = 1784.5397 1-4 EEL = 24396.4201 VDWAALS = 52921.9703 EELEC = -485855.3419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 381616.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317996.1337 EKtot = 78263.3795 EPtot = -396259.5132 BOND = 1426.6984 ANGLE = 3754.3952 DIHED = 5356.8953 1-4 NB = 1784.9368 1-4 EEL = 24355.6205 VDWAALS = 51984.2028 EELEC = -484922.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 381617.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317994.9417 EKtot = 77962.7066 EPtot = -395957.6483 BOND = 1397.3237 ANGLE = 3686.0422 DIHED = 5361.7071 1-4 NB = 1829.4123 1-4 EEL = 24483.1630 VDWAALS = 52405.3424 EELEC = -485120.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 381618.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -317996.0103 EKtot = 77949.6418 EPtot = -395945.6521 BOND = 1431.0666 ANGLE = 3628.1073 DIHED = 5338.5826 1-4 NB = 1820.6912 1-4 EEL = 24428.3162 VDWAALS = 52855.1244 EELEC = -485447.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 381619.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317996.7016 EKtot = 78156.7014 EPtot = -396153.4031 BOND = 1364.2263 ANGLE = 3825.1179 DIHED = 5383.2442 1-4 NB = 1784.7434 1-4 EEL = 24397.0712 VDWAALS = 52230.6820 EELEC = -485138.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 381620.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317996.7000 EKtot = 78457.6804 EPtot = -396454.3805 BOND = 1477.0341 ANGLE = 3688.6402 DIHED = 5407.9003 1-4 NB = 1771.3605 1-4 EEL = 24408.8211 VDWAALS = 52021.3602 EELEC = -485229.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 381621.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317996.8444 EKtot = 78285.3743 EPtot = -396282.2187 BOND = 1397.4929 ANGLE = 3710.5109 DIHED = 5394.0901 1-4 NB = 1787.7124 1-4 EEL = 24391.2778 VDWAALS = 52314.9191 EELEC = -485278.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 381622.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317995.5370 EKtot = 78043.6780 EPtot = -396039.2151 BOND = 1457.1922 ANGLE = 3707.2603 DIHED = 5445.0842 1-4 NB = 1782.6729 1-4 EEL = 24373.9580 VDWAALS = 52298.6875 EELEC = -485104.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 381623.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317996.9983 EKtot = 78245.4005 EPtot = -396242.3987 BOND = 1407.4477 ANGLE = 3737.7589 DIHED = 5375.5349 1-4 NB = 1766.4105 1-4 EEL = 24411.2422 VDWAALS = 52569.9136 EELEC = -485510.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 381624.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317996.1352 EKtot = 78125.8909 EPtot = -396122.0261 BOND = 1423.2012 ANGLE = 3726.6727 DIHED = 5340.5709 1-4 NB = 1813.0145 1-4 EEL = 24454.0314 VDWAALS = 52524.5060 EELEC = -485404.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 381625.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317996.5156 EKtot = 78068.2249 EPtot = -396064.7405 BOND = 1393.0883 ANGLE = 3715.1949 DIHED = 5367.1804 1-4 NB = 1801.4424 1-4 EEL = 24444.4339 VDWAALS = 52611.5262 EELEC = -485397.6066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 381626.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317996.4287 EKtot = 78099.5017 EPtot = -396095.9304 BOND = 1422.2243 ANGLE = 3725.8987 DIHED = 5346.3911 1-4 NB = 1765.2832 1-4 EEL = 24380.9182 VDWAALS = 51776.2549 EELEC = -484512.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 381627.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317996.2156 EKtot = 78227.1979 EPtot = -396223.4135 BOND = 1401.0856 ANGLE = 3768.8025 DIHED = 5379.7659 1-4 NB = 1816.6790 1-4 EEL = 24405.8856 VDWAALS = 52535.9389 EELEC = -485531.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 381628.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -317995.4934 EKtot = 78361.0594 EPtot = -396356.5529 BOND = 1398.9007 ANGLE = 3732.6937 DIHED = 5393.6227 1-4 NB = 1813.6348 1-4 EEL = 24395.1063 VDWAALS = 52708.0261 EELEC = -485798.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 381629.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317995.9246 EKtot = 77995.7304 EPtot = -395991.6550 BOND = 1415.5220 ANGLE = 3745.0578 DIHED = 5376.4539 1-4 NB = 1795.7795 1-4 EEL = 24357.5482 VDWAALS = 52139.8210 EELEC = -484821.8374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 381630.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -317996.8534 EKtot = 78432.9316 EPtot = -396429.7850 BOND = 1374.7946 ANGLE = 3765.4271 DIHED = 5348.8295 1-4 NB = 1801.6067 1-4 EEL = 24427.7020 VDWAALS = 52170.0842 EELEC = -485318.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 381631.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -317997.4714 EKtot = 78057.1495 EPtot = -396054.6209 BOND = 1428.3893 ANGLE = 3780.5946 DIHED = 5361.1459 1-4 NB = 1811.9886 1-4 EEL = 24441.5802 VDWAALS = 52680.6185 EELEC = -485558.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 381632.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317996.3664 EKtot = 78214.6609 EPtot = -396211.0273 BOND = 1375.1036 ANGLE = 3715.9357 DIHED = 5399.4709 1-4 NB = 1794.5170 1-4 EEL = 24509.8360 VDWAALS = 51951.2878 EELEC = -484957.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 381633.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317995.4681 EKtot = 78436.3277 EPtot = -396431.7959 BOND = 1387.0230 ANGLE = 3709.1309 DIHED = 5382.1798 1-4 NB = 1778.6463 1-4 EEL = 24318.6486 VDWAALS = 52288.0440 EELEC = -485295.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 381634.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317994.7475 EKtot = 78212.6622 EPtot = -396207.4097 BOND = 1371.1738 ANGLE = 3779.1311 DIHED = 5376.8294 1-4 NB = 1781.7514 1-4 EEL = 24327.4852 VDWAALS = 52244.7994 EELEC = -485088.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 381635.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317994.0624 EKtot = 78274.9829 EPtot = -396269.0453 BOND = 1392.3379 ANGLE = 3809.1813 DIHED = 5401.3357 1-4 NB = 1805.8146 1-4 EEL = 24375.8630 VDWAALS = 52403.5259 EELEC = -485457.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 381636.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317996.1305 EKtot = 78227.1556 EPtot = -396223.2862 BOND = 1430.7269 ANGLE = 3711.8535 DIHED = 5411.3991 1-4 NB = 1801.4349 1-4 EEL = 24317.3528 VDWAALS = 51999.5557 EELEC = -484895.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 381637.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317996.3812 EKtot = 78251.9249 EPtot = -396248.3061 BOND = 1367.1799 ANGLE = 3788.9376 DIHED = 5379.1068 1-4 NB = 1818.4216 1-4 EEL = 24362.1178 VDWAALS = 52799.9148 EELEC = -485763.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 381638.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317994.7118 EKtot = 78134.2391 EPtot = -396128.9508 BOND = 1405.1099 ANGLE = 3740.3211 DIHED = 5390.1462 1-4 NB = 1806.1970 1-4 EEL = 24330.8134 VDWAALS = 52500.0204 EELEC = -485301.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 381639.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317995.5812 EKtot = 78128.9916 EPtot = -396124.5728 BOND = 1422.4601 ANGLE = 3791.8273 DIHED = 5406.6136 1-4 NB = 1787.6937 1-4 EEL = 24392.7612 VDWAALS = 52611.5987 EELEC = -485537.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 381640.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317995.5531 EKtot = 78224.3168 EPtot = -396219.8698 BOND = 1455.2241 ANGLE = 3753.7632 DIHED = 5402.5399 1-4 NB = 1811.9654 1-4 EEL = 24368.0291 VDWAALS = 52488.5891 EELEC = -485499.9806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 381641.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317995.6559 EKtot = 78246.3156 EPtot = -396241.9715 BOND = 1457.5433 ANGLE = 3786.1814 DIHED = 5445.7347 1-4 NB = 1808.9050 1-4 EEL = 24410.9459 VDWAALS = 52497.5006 EELEC = -485648.7823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 381642.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317997.1451 EKtot = 78330.1358 EPtot = -396327.2809 BOND = 1409.7612 ANGLE = 3851.6583 DIHED = 5366.5877 1-4 NB = 1802.2812 1-4 EEL = 24362.9650 VDWAALS = 52355.0847 EELEC = -485475.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 381643.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -317996.1704 EKtot = 78531.5871 EPtot = -396527.7575 BOND = 1424.5625 ANGLE = 3806.9948 DIHED = 5365.3649 1-4 NB = 1783.4030 1-4 EEL = 24381.7846 VDWAALS = 52254.0885 EELEC = -485543.9558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 381644.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317996.9763 EKtot = 78311.2307 EPtot = -396308.2070 BOND = 1422.8534 ANGLE = 3750.4324 DIHED = 5361.9058 1-4 NB = 1816.9591 1-4 EEL = 24403.1404 VDWAALS = 52531.3648 EELEC = -485594.8630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 381645.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -317995.6016 EKtot = 77659.9893 EPtot = -395655.5909 BOND = 1507.8547 ANGLE = 3737.5942 DIHED = 5366.6231 1-4 NB = 1796.3247 1-4 EEL = 24403.0283 VDWAALS = 52006.2834 EELEC = -484473.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 381646.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317996.3949 EKtot = 78062.1611 EPtot = -396058.5560 BOND = 1456.7066 ANGLE = 3716.9453 DIHED = 5383.7171 1-4 NB = 1829.8548 1-4 EEL = 24376.2770 VDWAALS = 51965.3819 EELEC = -484787.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 381647.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317996.9614 EKtot = 78202.4974 EPtot = -396199.4588 BOND = 1474.8141 ANGLE = 3753.8961 DIHED = 5349.9435 1-4 NB = 1814.2140 1-4 EEL = 24339.0099 VDWAALS = 52618.4171 EELEC = -485549.7535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 381648.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317997.4446 EKtot = 78190.3024 EPtot = -396187.7470 BOND = 1390.5538 ANGLE = 3744.3647 DIHED = 5393.7135 1-4 NB = 1790.8691 1-4 EEL = 24400.0003 VDWAALS = 52641.3124 EELEC = -485548.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 381649.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317997.1342 EKtot = 78078.1359 EPtot = -396075.2701 BOND = 1366.1569 ANGLE = 3765.7801 DIHED = 5348.2409 1-4 NB = 1814.2030 1-4 EEL = 24439.4622 VDWAALS = 51899.3901 EELEC = -484708.5033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 381650.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317995.4441 EKtot = 78049.2401 EPtot = -396044.6842 BOND = 1391.2667 ANGLE = 3775.9124 DIHED = 5396.8540 1-4 NB = 1818.1627 1-4 EEL = 24471.8524 VDWAALS = 52386.3214 EELEC = -485285.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 381651.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317995.7309 EKtot = 78030.3772 EPtot = -396026.1081 BOND = 1427.2249 ANGLE = 3781.8858 DIHED = 5365.2438 1-4 NB = 1797.9412 1-4 EEL = 24408.8295 VDWAALS = 52064.9959 EELEC = -484872.2292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 381652.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317995.6947 EKtot = 78090.6413 EPtot = -396086.3360 BOND = 1470.5311 ANGLE = 3694.6646 DIHED = 5374.7256 1-4 NB = 1814.2520 1-4 EEL = 24305.8713 VDWAALS = 51993.1959 EELEC = -484739.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 381653.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317996.0227 EKtot = 78218.7201 EPtot = -396214.7429 BOND = 1398.5507 ANGLE = 3782.3043 DIHED = 5361.3030 1-4 NB = 1817.8666 1-4 EEL = 24377.2625 VDWAALS = 52752.4291 EELEC = -485704.4590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 381654.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317995.9568 EKtot = 78020.6915 EPtot = -396016.6483 BOND = 1421.6839 ANGLE = 3776.2510 DIHED = 5375.1627 1-4 NB = 1785.3888 1-4 EEL = 24399.6404 VDWAALS = 52684.3698 EELEC = -485459.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 381655.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -317996.7333 EKtot = 78271.3105 EPtot = -396268.0438 BOND = 1402.0561 ANGLE = 3717.8340 DIHED = 5349.5966 1-4 NB = 1792.4669 1-4 EEL = 24397.1396 VDWAALS = 52484.5328 EELEC = -485411.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 381656.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317995.7139 EKtot = 78158.2319 EPtot = -396153.9457 BOND = 1403.6384 ANGLE = 3783.2037 DIHED = 5351.6455 1-4 NB = 1814.3187 1-4 EEL = 24421.3532 VDWAALS = 52461.3409 EELEC = -485389.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 381657.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317995.8533 EKtot = 78318.6902 EPtot = -396314.5435 BOND = 1387.5888 ANGLE = 3740.7879 DIHED = 5382.5881 1-4 NB = 1783.5355 1-4 EEL = 24371.0660 VDWAALS = 52639.9405 EELEC = -485620.0502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 381658.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317996.4394 EKtot = 78224.3883 EPtot = -396220.8278 BOND = 1430.6514 ANGLE = 3692.0175 DIHED = 5349.2367 1-4 NB = 1788.8621 1-4 EEL = 24344.0187 VDWAALS = 52535.2908 EELEC = -485360.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 381659.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317995.2967 EKtot = 78286.5672 EPtot = -396281.8639 BOND = 1366.9040 ANGLE = 3704.3398 DIHED = 5397.5719 1-4 NB = 1789.8889 1-4 EEL = 24351.3656 VDWAALS = 52698.8932 EELEC = -485590.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 381660.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317997.3695 EKtot = 78117.4048 EPtot = -396114.7743 BOND = 1402.3854 ANGLE = 3676.8444 DIHED = 5409.1770 1-4 NB = 1786.4669 1-4 EEL = 24379.3593 VDWAALS = 52891.5503 EELEC = -485660.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 381661.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317997.4648 EKtot = 78200.5720 EPtot = -396198.0368 BOND = 1399.5906 ANGLE = 3703.6207 DIHED = 5314.7635 1-4 NB = 1795.6937 1-4 EEL = 24374.6377 VDWAALS = 52447.6633 EELEC = -485234.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 381662.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317996.0020 EKtot = 78162.1353 EPtot = -396158.1373 BOND = 1390.8819 ANGLE = 3701.3800 DIHED = 5414.8473 1-4 NB = 1794.7806 1-4 EEL = 24350.8908 VDWAALS = 52478.0038 EELEC = -485288.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 381663.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317998.3611 EKtot = 78144.0519 EPtot = -396142.4129 BOND = 1374.3815 ANGLE = 3668.4587 DIHED = 5401.0339 1-4 NB = 1796.2769 1-4 EEL = 24340.8217 VDWAALS = 52438.9364 EELEC = -485162.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 381664.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317996.8372 EKtot = 78262.1863 EPtot = -396259.0234 BOND = 1406.2777 ANGLE = 3684.0099 DIHED = 5382.6717 1-4 NB = 1798.9319 1-4 EEL = 24440.5184 VDWAALS = 52431.7878 EELEC = -485403.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 381665.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -317994.0370 EKtot = 77875.6133 EPtot = -395869.6503 BOND = 1454.1543 ANGLE = 3769.1792 DIHED = 5387.5215 1-4 NB = 1740.5299 1-4 EEL = 24415.3619 VDWAALS = 52464.9617 EELEC = -485101.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 381666.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317996.7427 EKtot = 78184.4841 EPtot = -396181.2268 BOND = 1372.9589 ANGLE = 3695.6602 DIHED = 5361.0356 1-4 NB = 1813.5169 1-4 EEL = 24352.5518 VDWAALS = 52072.5654 EELEC = -484849.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 381667.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -317996.5042 EKtot = 77864.6552 EPtot = -395861.1594 BOND = 1392.1585 ANGLE = 3629.0044 DIHED = 5363.2960 1-4 NB = 1831.7086 1-4 EEL = 24455.6892 VDWAALS = 51662.4079 EELEC = -484195.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 381668.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317997.0958 EKtot = 78281.4846 EPtot = -396278.5805 BOND = 1366.6772 ANGLE = 3732.5019 DIHED = 5410.7159 1-4 NB = 1785.5886 1-4 EEL = 24315.2668 VDWAALS = 52483.7210 EELEC = -485373.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 381669.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -317996.1959 EKtot = 78421.8415 EPtot = -396418.0374 BOND = 1366.8459 ANGLE = 3703.8698 DIHED = 5362.7166 1-4 NB = 1810.4497 1-4 EEL = 24361.2114 VDWAALS = 51907.4203 EELEC = -484930.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 381670.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -317995.7940 EKtot = 77803.8754 EPtot = -395799.6694 BOND = 1447.8045 ANGLE = 3689.1785 DIHED = 5390.6684 1-4 NB = 1809.7663 1-4 EEL = 24450.6324 VDWAALS = 52262.2488 EELEC = -484849.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 381671.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -317998.3156 EKtot = 78156.4046 EPtot = -396154.7202 BOND = 1412.5197 ANGLE = 3620.8811 DIHED = 5345.6893 1-4 NB = 1787.8745 1-4 EEL = 24318.8239 VDWAALS = 52599.0488 EELEC = -485239.5575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 381672.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317996.2392 EKtot = 78071.0844 EPtot = -396067.3236 BOND = 1368.4258 ANGLE = 3701.1670 DIHED = 5392.6544 1-4 NB = 1785.2973 1-4 EEL = 24403.0379 VDWAALS = 52098.0768 EELEC = -484815.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 381673.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317996.5224 EKtot = 78020.8977 EPtot = -396017.4201 BOND = 1413.0932 ANGLE = 3758.2885 DIHED = 5374.9850 1-4 NB = 1802.1397 1-4 EEL = 24368.0667 VDWAALS = 52282.4347 EELEC = -485016.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 381674.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -317999.1569 EKtot = 78645.7356 EPtot = -396644.8925 BOND = 1345.7507 ANGLE = 3708.0141 DIHED = 5343.9925 1-4 NB = 1775.4251 1-4 EEL = 24417.2706 VDWAALS = 52718.9525 EELEC = -485954.2982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 381675.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317995.8588 EKtot = 78242.6819 EPtot = -396238.5407 BOND = 1399.1440 ANGLE = 3695.3003 DIHED = 5347.0516 1-4 NB = 1806.4030 1-4 EEL = 24366.2659 VDWAALS = 53487.4456 EELEC = -486340.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 381676.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317995.9365 EKtot = 78158.7128 EPtot = -396154.6494 BOND = 1390.2875 ANGLE = 3775.9951 DIHED = 5368.5404 1-4 NB = 1795.2560 1-4 EEL = 24362.3421 VDWAALS = 52103.6160 EELEC = -484950.6865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 381677.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317996.6069 EKtot = 78158.6926 EPtot = -396155.2995 BOND = 1416.9102 ANGLE = 3670.0469 DIHED = 5345.5957 1-4 NB = 1804.8709 1-4 EEL = 24440.2002 VDWAALS = 52199.7076 EELEC = -485032.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 381678.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -317996.1639 EKtot = 77841.1248 EPtot = -395837.2888 BOND = 1402.2095 ANGLE = 3797.3678 DIHED = 5359.6859 1-4 NB = 1778.5277 1-4 EEL = 24303.0072 VDWAALS = 52687.7534 EELEC = -485165.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 381679.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317997.1395 EKtot = 78437.9426 EPtot = -396435.0821 BOND = 1429.9168 ANGLE = 3685.4317 DIHED = 5405.0091 1-4 NB = 1795.7202 1-4 EEL = 24424.0844 VDWAALS = 52418.2111 EELEC = -485593.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 381680.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317995.4304 EKtot = 78201.3204 EPtot = -396196.7508 BOND = 1447.5718 ANGLE = 3738.6524 DIHED = 5366.8099 1-4 NB = 1804.1207 1-4 EEL = 24357.6646 VDWAALS = 52522.6407 EELEC = -485434.2110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 381681.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -317994.3583 EKtot = 77868.3905 EPtot = -395862.7488 BOND = 1473.1818 ANGLE = 3676.3057 DIHED = 5412.7113 1-4 NB = 1788.5202 1-4 EEL = 24311.8814 VDWAALS = 52485.8743 EELEC = -485011.2235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 381682.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317995.5294 EKtot = 78266.8637 EPtot = -396262.3932 BOND = 1431.1879 ANGLE = 3729.5503 DIHED = 5371.2179 1-4 NB = 1789.1569 1-4 EEL = 24333.4660 VDWAALS = 52688.8566 EELEC = -485605.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 381683.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -317995.0586 EKtot = 77748.9976 EPtot = -395744.0561 BOND = 1472.9314 ANGLE = 3750.2607 DIHED = 5347.9006 1-4 NB = 1813.3434 1-4 EEL = 24402.9016 VDWAALS = 52342.7431 EELEC = -484874.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 381684.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317996.2797 EKtot = 78325.0785 EPtot = -396321.3582 BOND = 1455.7278 ANGLE = 3666.1743 DIHED = 5371.1131 1-4 NB = 1799.0329 1-4 EEL = 24398.9020 VDWAALS = 51926.0231 EELEC = -484938.3314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 381685.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317995.9421 EKtot = 78175.1590 EPtot = -396171.1010 BOND = 1414.8493 ANGLE = 3670.9515 DIHED = 5346.0385 1-4 NB = 1803.3350 1-4 EEL = 24408.7696 VDWAALS = 52136.0216 EELEC = -484951.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 381686.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317995.3459 EKtot = 78016.4466 EPtot = -396011.7925 BOND = 1392.5226 ANGLE = 3726.6613 DIHED = 5396.7343 1-4 NB = 1771.2502 1-4 EEL = 24412.0265 VDWAALS = 52838.7372 EELEC = -485549.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 381687.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -317997.0721 EKtot = 78500.9314 EPtot = -396498.0035 BOND = 1359.7070 ANGLE = 3694.9262 DIHED = 5387.5895 1-4 NB = 1800.3909 1-4 EEL = 24407.6904 VDWAALS = 52727.2114 EELEC = -485875.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 381688.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317996.5962 EKtot = 78105.7380 EPtot = -396102.3342 BOND = 1443.5479 ANGLE = 3708.4427 DIHED = 5348.0981 1-4 NB = 1797.6015 1-4 EEL = 24340.7828 VDWAALS = 52876.4589 EELEC = -485617.2661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 381689.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317995.2093 EKtot = 78237.2789 EPtot = -396232.4882 BOND = 1350.5552 ANGLE = 3737.6855 DIHED = 5360.8544 1-4 NB = 1782.9814 1-4 EEL = 24410.4218 VDWAALS = 52697.7395 EELEC = -485572.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 381690.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317996.3329 EKtot = 78237.2735 EPtot = -396233.6064 BOND = 1400.0794 ANGLE = 3672.4537 DIHED = 5363.0891 1-4 NB = 1800.2738 1-4 EEL = 24416.9995 VDWAALS = 53147.5827 EELEC = -486034.0846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8789E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 381691.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317996.0921 EKtot = 78011.4264 EPtot = -396007.5185 BOND = 1395.0836 ANGLE = 3691.2902 DIHED = 5398.5377 1-4 NB = 1763.7012 1-4 EEL = 24316.1519 VDWAALS = 52439.8402 EELEC = -485012.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 381692.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317995.2928 EKtot = 78192.4231 EPtot = -396187.7159 BOND = 1397.0856 ANGLE = 3739.0752 DIHED = 5415.8521 1-4 NB = 1763.8523 1-4 EEL = 24333.7011 VDWAALS = 52492.2021 EELEC = -485329.4843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 381693.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317996.0984 EKtot = 78274.1693 EPtot = -396270.2677 BOND = 1404.5844 ANGLE = 3674.1707 DIHED = 5401.9632 1-4 NB = 1795.6913 1-4 EEL = 24456.5358 VDWAALS = 52133.1382 EELEC = -485136.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 381694.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317996.7076 EKtot = 78226.2042 EPtot = -396222.9119 BOND = 1448.3018 ANGLE = 3729.8541 DIHED = 5386.3289 1-4 NB = 1783.1348 1-4 EEL = 24368.5459 VDWAALS = 52515.6220 EELEC = -485454.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 381695.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -317996.1487 EKtot = 77903.2703 EPtot = -395899.4190 BOND = 1422.6936 ANGLE = 3684.9024 DIHED = 5378.5903 1-4 NB = 1799.9358 1-4 EEL = 24426.0977 VDWAALS = 52387.8691 EELEC = -484999.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 381696.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -317999.2796 EKtot = 78767.9586 EPtot = -396767.2382 BOND = 1376.5901 ANGLE = 3707.7111 DIHED = 5394.3881 1-4 NB = 1796.2836 1-4 EEL = 24386.0287 VDWAALS = 52757.7912 EELEC = -486186.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 381697.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317995.6098 EKtot = 78048.6293 EPtot = -396044.2391 BOND = 1363.1032 ANGLE = 3654.6087 DIHED = 5359.9353 1-4 NB = 1836.0749 1-4 EEL = 24423.0506 VDWAALS = 52140.2842 EELEC = -484821.2960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 381698.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317994.6609 EKtot = 78026.7008 EPtot = -396021.3618 BOND = 1428.3643 ANGLE = 3685.9748 DIHED = 5369.7234 1-4 NB = 1776.3122 1-4 EEL = 24387.0983 VDWAALS = 52389.9577 EELEC = -485058.7926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 381699.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317993.3262 EKtot = 78011.6837 EPtot = -396005.0099 BOND = 1414.6493 ANGLE = 3738.8563 DIHED = 5363.7417 1-4 NB = 1772.1668 1-4 EEL = 24372.4893 VDWAALS = 51894.0178 EELEC = -484560.9310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 381700.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317997.0386 EKtot = 78071.0240 EPtot = -396068.0626 BOND = 1346.5755 ANGLE = 3792.0760 DIHED = 5335.2000 1-4 NB = 1788.9383 1-4 EEL = 24358.2826 VDWAALS = 52413.3062 EELEC = -485102.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 381701.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -317994.1871 EKtot = 77829.5337 EPtot = -395823.7208 BOND = 1407.3544 ANGLE = 3792.9735 DIHED = 5397.1337 1-4 NB = 1781.9687 1-4 EEL = 24350.1597 VDWAALS = 52596.7719 EELEC = -485150.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 381702.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317996.3213 EKtot = 78037.8497 EPtot = -396034.1710 BOND = 1364.1492 ANGLE = 3755.7618 DIHED = 5363.6914 1-4 NB = 1823.1841 1-4 EEL = 24455.4898 VDWAALS = 53278.5667 EELEC = -486075.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 381703.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317995.4638 EKtot = 77915.8859 EPtot = -395911.3497 BOND = 1385.6300 ANGLE = 3807.4077 DIHED = 5360.0132 1-4 NB = 1788.1466 1-4 EEL = 24368.4742 VDWAALS = 52373.3649 EELEC = -484994.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 381704.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -317996.7182 EKtot = 78074.4424 EPtot = -396071.1605 BOND = 1396.9139 ANGLE = 3694.7383 DIHED = 5384.8025 1-4 NB = 1772.8865 1-4 EEL = 24366.8792 VDWAALS = 52550.2205 EELEC = -485237.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 381705.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.3713 EKtot = 78103.4244 EPtot = -396100.7957 BOND = 1400.5917 ANGLE = 3684.1132 DIHED = 5401.5541 1-4 NB = 1775.5383 1-4 EEL = 24368.3467 VDWAALS = 52472.4778 EELEC = -485203.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4117E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 381706.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -317996.0138 EKtot = 77918.6019 EPtot = -395914.6157 BOND = 1348.0921 ANGLE = 3714.2393 DIHED = 5374.5341 1-4 NB = 1814.9227 1-4 EEL = 24447.2455 VDWAALS = 52587.1942 EELEC = -485200.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 381707.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317997.1858 EKtot = 78120.1979 EPtot = -396117.3837 BOND = 1434.2897 ANGLE = 3613.5994 DIHED = 5378.1656 1-4 NB = 1797.1317 1-4 EEL = 24402.1449 VDWAALS = 51711.0059 EELEC = -484453.7209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 381708.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317995.3605 EKtot = 78264.8850 EPtot = -396260.2455 BOND = 1417.2451 ANGLE = 3747.7361 DIHED = 5378.9602 1-4 NB = 1791.5481 1-4 EEL = 24399.5955 VDWAALS = 51892.7215 EELEC = -484888.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 381709.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317994.7006 EKtot = 78068.4562 EPtot = -396063.1567 BOND = 1400.5303 ANGLE = 3693.4571 DIHED = 5373.4980 1-4 NB = 1773.0205 1-4 EEL = 24341.8504 VDWAALS = 52686.7761 EELEC = -485332.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 381710.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -317996.2059 EKtot = 78606.9437 EPtot = -396603.1496 BOND = 1406.3849 ANGLE = 3658.4708 DIHED = 5371.2687 1-4 NB = 1777.9811 1-4 EEL = 24380.7832 VDWAALS = 52638.3030 EELEC = -485836.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 381711.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -317996.5079 EKtot = 77771.6095 EPtot = -395768.1174 BOND = 1410.7781 ANGLE = 3646.5092 DIHED = 5419.0079 1-4 NB = 1801.9138 1-4 EEL = 24349.2345 VDWAALS = 51780.0731 EELEC = -484175.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 381712.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317996.7655 EKtot = 78145.1804 EPtot = -396141.9459 BOND = 1382.2423 ANGLE = 3703.8843 DIHED = 5374.7558 1-4 NB = 1801.7600 1-4 EEL = 24383.5189 VDWAALS = 52548.0204 EELEC = -485336.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 381713.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317995.0450 EKtot = 78317.4797 EPtot = -396312.5247 BOND = 1410.8066 ANGLE = 3706.7056 DIHED = 5371.5804 1-4 NB = 1830.5699 1-4 EEL = 24437.2185 VDWAALS = 52401.6032 EELEC = -485471.0088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 381714.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317996.6020 EKtot = 78044.8778 EPtot = -396041.4798 BOND = 1371.2848 ANGLE = 3700.6447 DIHED = 5369.5133 1-4 NB = 1809.9589 1-4 EEL = 24451.3732 VDWAALS = 52132.6873 EELEC = -484876.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 381715.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317995.2346 EKtot = 77942.2568 EPtot = -395937.4914 BOND = 1411.6311 ANGLE = 3692.8389 DIHED = 5387.5421 1-4 NB = 1782.9456 1-4 EEL = 24339.6169 VDWAALS = 52460.9897 EELEC = -485013.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 381716.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317995.6959 EKtot = 78118.2704 EPtot = -396113.9663 BOND = 1394.5226 ANGLE = 3685.2673 DIHED = 5400.1750 1-4 NB = 1811.4411 1-4 EEL = 24397.9602 VDWAALS = 52333.1796 EELEC = -485136.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 381717.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -317994.1240 EKtot = 77904.2909 EPtot = -395898.4149 BOND = 1425.9190 ANGLE = 3774.6524 DIHED = 5408.6674 1-4 NB = 1765.5153 1-4 EEL = 24349.8629 VDWAALS = 52785.0503 EELEC = -485408.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 381718.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -317995.4953 EKtot = 77968.4527 EPtot = -395963.9480 BOND = 1443.9494 ANGLE = 3720.8566 DIHED = 5336.9221 1-4 NB = 1783.8081 1-4 EEL = 24361.4710 VDWAALS = 52538.2345 EELEC = -485149.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 381719.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -317995.3659 EKtot = 77892.7897 EPtot = -395888.1556 BOND = 1387.4167 ANGLE = 3693.6880 DIHED = 5347.3009 1-4 NB = 1799.4146 1-4 EEL = 24393.7614 VDWAALS = 52656.5505 EELEC = -485166.2877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 381720.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317995.4624 EKtot = 78101.6449 EPtot = -396097.1073 BOND = 1455.5611 ANGLE = 3632.8841 DIHED = 5351.0052 1-4 NB = 1773.1971 1-4 EEL = 24350.1516 VDWAALS = 52129.2586 EELEC = -484789.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 381721.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317995.5757 EKtot = 78122.9498 EPtot = -396118.5256 BOND = 1351.4059 ANGLE = 3763.1789 DIHED = 5366.6197 1-4 NB = 1790.2557 1-4 EEL = 24265.5074 VDWAALS = 52855.1162 EELEC = -485510.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 381722.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317994.7915 EKtot = 78387.7392 EPtot = -396382.5306 BOND = 1411.6165 ANGLE = 3636.9078 DIHED = 5364.2451 1-4 NB = 1799.8764 1-4 EEL = 24433.5655 VDWAALS = 53204.3957 EELEC = -486233.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 381723.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317994.2724 EKtot = 78226.4218 EPtot = -396220.6943 BOND = 1422.7989 ANGLE = 3680.9592 DIHED = 5378.0745 1-4 NB = 1805.9564 1-4 EEL = 24413.7844 VDWAALS = 52353.2410 EELEC = -485275.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 381724.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317996.6795 EKtot = 78105.3713 EPtot = -396102.0508 BOND = 1380.8084 ANGLE = 3652.8527 DIHED = 5439.3720 1-4 NB = 1812.4662 1-4 EEL = 24333.6013 VDWAALS = 52231.6527 EELEC = -484952.8042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 381725.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317997.8223 EKtot = 78147.5314 EPtot = -396145.3537 BOND = 1387.0503 ANGLE = 3675.1496 DIHED = 5345.3110 1-4 NB = 1782.8166 1-4 EEL = 24386.0979 VDWAALS = 52475.4478 EELEC = -485197.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 381726.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -317995.5481 EKtot = 77857.4234 EPtot = -395852.9715 BOND = 1464.5952 ANGLE = 3702.1318 DIHED = 5376.5326 1-4 NB = 1805.4801 1-4 EEL = 24378.1301 VDWAALS = 52386.8756 EELEC = -484966.7169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 381727.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -317997.0820 EKtot = 78423.1070 EPtot = -396420.1890 BOND = 1435.7149 ANGLE = 3718.5984 DIHED = 5424.1113 1-4 NB = 1789.1056 1-4 EEL = 24311.4482 VDWAALS = 51978.7997 EELEC = -485077.9672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 381728.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317997.7599 EKtot = 78121.7131 EPtot = -396119.4730 BOND = 1331.7774 ANGLE = 3736.1491 DIHED = 5409.0861 1-4 NB = 1800.1443 1-4 EEL = 24329.4944 VDWAALS = 51961.1441 EELEC = -484687.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 381729.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317995.3395 EKtot = 78093.3751 EPtot = -396088.7146 BOND = 1395.3708 ANGLE = 3729.1254 DIHED = 5365.5070 1-4 NB = 1799.8841 1-4 EEL = 24365.7774 VDWAALS = 52541.0009 EELEC = -485285.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 381730.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -317995.2047 EKtot = 78392.7330 EPtot = -396387.9377 BOND = 1430.5776 ANGLE = 3690.1484 DIHED = 5351.2807 1-4 NB = 1751.8890 1-4 EEL = 24372.1700 VDWAALS = 52580.6959 EELEC = -485564.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 381731.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -317995.6426 EKtot = 78305.6064 EPtot = -396301.2490 BOND = 1362.9808 ANGLE = 3705.8994 DIHED = 5367.4455 1-4 NB = 1810.8571 1-4 EEL = 24413.0133 VDWAALS = 52107.2252 EELEC = -485068.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 381732.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317996.9536 EKtot = 78259.1303 EPtot = -396256.0839 BOND = 1417.1703 ANGLE = 3722.7143 DIHED = 5362.0729 1-4 NB = 1796.8074 1-4 EEL = 24377.2549 VDWAALS = 52235.3545 EELEC = -485167.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 381733.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317997.5437 EKtot = 78087.1476 EPtot = -396084.6913 BOND = 1396.3277 ANGLE = 3826.0465 DIHED = 5393.3711 1-4 NB = 1790.0135 1-4 EEL = 24364.8420 VDWAALS = 52878.0371 EELEC = -485733.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 381734.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317996.8733 EKtot = 78112.2504 EPtot = -396109.1237 BOND = 1414.5708 ANGLE = 3799.8613 DIHED = 5419.4782 1-4 NB = 1777.1777 1-4 EEL = 24358.2858 VDWAALS = 52429.9984 EELEC = -485308.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 381735.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -317995.8862 EKtot = 77661.1177 EPtot = -395657.0038 BOND = 1395.9015 ANGLE = 3798.9992 DIHED = 5447.0755 1-4 NB = 1801.3168 1-4 EEL = 24349.8944 VDWAALS = 52434.4645 EELEC = -484884.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2943E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 381736.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -317996.3551 EKtot = 77945.0407 EPtot = -395941.3958 BOND = 1424.5423 ANGLE = 3739.0007 DIHED = 5374.8936 1-4 NB = 1771.5253 1-4 EEL = 24350.0745 VDWAALS = 52636.5393 EELEC = -485237.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 381737.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -317996.4391 EKtot = 78398.3698 EPtot = -396394.8089 BOND = 1384.2967 ANGLE = 3758.1810 DIHED = 5381.1253 1-4 NB = 1800.9866 1-4 EEL = 24437.5841 VDWAALS = 52587.6533 EELEC = -485744.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 381738.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317998.9889 EKtot = 78206.6575 EPtot = -396205.6464 BOND = 1415.0555 ANGLE = 3718.2117 DIHED = 5397.1398 1-4 NB = 1801.2168 1-4 EEL = 24440.5232 VDWAALS = 52037.1655 EELEC = -485014.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 381739.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317997.4108 EKtot = 78226.7394 EPtot = -396224.1501 BOND = 1365.2410 ANGLE = 3786.3122 DIHED = 5420.7663 1-4 NB = 1816.3678 1-4 EEL = 24450.6170 VDWAALS = 52427.4011 EELEC = -485490.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 381740.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317997.3070 EKtot = 78191.5036 EPtot = -396188.8106 BOND = 1404.5585 ANGLE = 3769.4426 DIHED = 5366.0416 1-4 NB = 1811.4804 1-4 EEL = 24444.6649 VDWAALS = 52568.7688 EELEC = -485553.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 381741.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317995.7279 EKtot = 78280.1819 EPtot = -396275.9098 BOND = 1458.3002 ANGLE = 3725.8906 DIHED = 5339.9270 1-4 NB = 1780.6174 1-4 EEL = 24388.4572 VDWAALS = 52584.0385 EELEC = -485553.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 381742.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317994.9895 EKtot = 77912.9534 EPtot = -395907.9430 BOND = 1449.5798 ANGLE = 3744.4488 DIHED = 5362.7057 1-4 NB = 1757.7358 1-4 EEL = 24462.5501 VDWAALS = 52148.5520 EELEC = -484833.5152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 381743.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317994.8745 EKtot = 78217.4350 EPtot = -396212.3095 BOND = 1427.2181 ANGLE = 3734.5973 DIHED = 5327.0372 1-4 NB = 1781.7859 1-4 EEL = 24353.0893 VDWAALS = 52659.7189 EELEC = -485495.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 381744.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317996.1364 EKtot = 78087.8534 EPtot = -396083.9898 BOND = 1340.9394 ANGLE = 3794.6629 DIHED = 5414.2053 1-4 NB = 1825.7673 1-4 EEL = 24473.6617 VDWAALS = 52466.8807 EELEC = -485400.1071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 381745.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317997.1884 EKtot = 78125.5327 EPtot = -396122.7212 BOND = 1430.0873 ANGLE = 3671.7256 DIHED = 5369.6857 1-4 NB = 1814.2326 1-4 EEL = 24388.1601 VDWAALS = 52028.9383 EELEC = -484825.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 381746.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -317997.1815 EKtot = 78520.1392 EPtot = -396517.3207 BOND = 1443.9466 ANGLE = 3673.8300 DIHED = 5422.9329 1-4 NB = 1760.4458 1-4 EEL = 24278.5023 VDWAALS = 52221.8192 EELEC = -485318.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 381747.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317996.7790 EKtot = 78251.5876 EPtot = -396248.3666 BOND = 1356.4713 ANGLE = 3775.0810 DIHED = 5406.3143 1-4 NB = 1776.3539 1-4 EEL = 24434.1134 VDWAALS = 52184.8605 EELEC = -485181.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 381748.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -317996.7981 EKtot = 78390.7637 EPtot = -396387.5618 BOND = 1415.7945 ANGLE = 3711.4328 DIHED = 5381.9272 1-4 NB = 1790.5560 1-4 EEL = 24398.2950 VDWAALS = 53096.4113 EELEC = -486181.9785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 381749.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317995.1032 EKtot = 78025.8835 EPtot = -396020.9868 BOND = 1406.0198 ANGLE = 3697.8309 DIHED = 5380.7518 1-4 NB = 1801.6073 1-4 EEL = 24367.1384 VDWAALS = 52287.5578 EELEC = -484961.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 381750.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -317996.9794 EKtot = 78009.5290 EPtot = -396006.5084 BOND = 1376.5212 ANGLE = 3705.3958 DIHED = 5416.7889 1-4 NB = 1781.7575 1-4 EEL = 24369.6645 VDWAALS = 52171.7973 EELEC = -484828.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 381751.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317996.3019 EKtot = 78254.5556 EPtot = -396250.8575 BOND = 1377.0140 ANGLE = 3733.6645 DIHED = 5398.9468 1-4 NB = 1781.9408 1-4 EEL = 24435.8066 VDWAALS = 52014.8497 EELEC = -484993.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 381752.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317995.7079 EKtot = 78232.6314 EPtot = -396228.3393 BOND = 1376.6300 ANGLE = 3806.0847 DIHED = 5400.8423 1-4 NB = 1808.2491 1-4 EEL = 24312.0311 VDWAALS = 53092.0446 EELEC = -486024.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 381753.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317995.3273 EKtot = 78019.0358 EPtot = -396014.3630 BOND = 1410.0630 ANGLE = 3788.3761 DIHED = 5393.2527 1-4 NB = 1809.3881 1-4 EEL = 24336.1469 VDWAALS = 52617.5335 EELEC = -485369.1233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 381754.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -317996.2128 EKtot = 78563.9723 EPtot = -396560.1851 BOND = 1420.2546 ANGLE = 3750.5286 DIHED = 5358.6503 1-4 NB = 1801.3992 1-4 EEL = 24475.1544 VDWAALS = 52159.5319 EELEC = -485525.7041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 381755.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317994.9948 EKtot = 78050.0693 EPtot = -396045.0641 BOND = 1411.4261 ANGLE = 3783.6024 DIHED = 5401.1671 1-4 NB = 1789.7226 1-4 EEL = 24362.1186 VDWAALS = 52482.9496 EELEC = -485276.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 381756.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317995.4142 EKtot = 78014.2370 EPtot = -396009.6512 BOND = 1357.2929 ANGLE = 3784.0059 DIHED = 5407.1906 1-4 NB = 1800.5230 1-4 EEL = 24441.8483 VDWAALS = 52531.8122 EELEC = -485332.3241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 381757.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317995.7325 EKtot = 78371.6842 EPtot = -396367.4168 BOND = 1443.3189 ANGLE = 3709.2757 DIHED = 5383.5747 1-4 NB = 1782.8420 1-4 EEL = 24353.2632 VDWAALS = 52019.2151 EELEC = -485058.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2233E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 381758.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -317996.8913 EKtot = 78394.2556 EPtot = -396391.1469 BOND = 1387.2674 ANGLE = 3695.7444 DIHED = 5387.7320 1-4 NB = 1792.7454 1-4 EEL = 24375.7482 VDWAALS = 52850.7138 EELEC = -485881.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 381759.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317996.3787 EKtot = 78256.8360 EPtot = -396253.2147 BOND = 1410.8116 ANGLE = 3726.9943 DIHED = 5410.5382 1-4 NB = 1827.9898 1-4 EEL = 24327.3653 VDWAALS = 52507.2561 EELEC = -485464.1700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 381760.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -317996.1482 EKtot = 77675.4520 EPtot = -395671.6002 BOND = 1392.8887 ANGLE = 3708.3527 DIHED = 5366.8600 1-4 NB = 1809.8682 1-4 EEL = 24347.0538 VDWAALS = 52657.0277 EELEC = -484953.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 381761.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -317995.8971 EKtot = 77856.4742 EPtot = -395852.3713 BOND = 1418.6591 ANGLE = 3720.2763 DIHED = 5372.2498 1-4 NB = 1775.1167 1-4 EEL = 24369.9226 VDWAALS = 52407.6263 EELEC = -484916.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 381762.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -317993.8172 EKtot = 77862.9035 EPtot = -395856.7206 BOND = 1374.5266 ANGLE = 3689.8125 DIHED = 5384.6894 1-4 NB = 1809.0263 1-4 EEL = 24371.8996 VDWAALS = 52202.4481 EELEC = -484689.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 381763.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317996.0102 EKtot = 78196.1321 EPtot = -396192.1423 BOND = 1425.0544 ANGLE = 3719.9456 DIHED = 5394.4696 1-4 NB = 1788.5857 1-4 EEL = 24449.4683 VDWAALS = 52936.2434 EELEC = -485905.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 381764.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317996.4912 EKtot = 78457.1163 EPtot = -396453.6075 BOND = 1366.4768 ANGLE = 3674.2883 DIHED = 5381.0535 1-4 NB = 1788.3676 1-4 EEL = 24417.7857 VDWAALS = 51870.9796 EELEC = -484952.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 381765.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317996.0541 EKtot = 78105.1693 EPtot = -396101.2234 BOND = 1406.1154 ANGLE = 3662.6232 DIHED = 5411.1134 1-4 NB = 1784.7344 1-4 EEL = 24363.6432 VDWAALS = 52503.9028 EELEC = -485233.3557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 381766.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317996.8331 EKtot = 78310.1269 EPtot = -396306.9599 BOND = 1343.8344 ANGLE = 3622.6261 DIHED = 5361.6185 1-4 NB = 1788.1175 1-4 EEL = 24442.9909 VDWAALS = 52073.2979 EELEC = -484939.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 381767.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -317994.8779 EKtot = 78499.0874 EPtot = -396493.9653 BOND = 1407.5317 ANGLE = 3724.4985 DIHED = 5372.7804 1-4 NB = 1773.1046 1-4 EEL = 24341.8156 VDWAALS = 51995.7787 EELEC = -485109.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 381768.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317995.6050 EKtot = 78141.1624 EPtot = -396136.7673 BOND = 1443.7363 ANGLE = 3643.0412 DIHED = 5344.3956 1-4 NB = 1780.2457 1-4 EEL = 24374.7019 VDWAALS = 52613.6441 EELEC = -485336.5322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 381769.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317996.4084 EKtot = 78053.8507 EPtot = -396050.2591 BOND = 1372.0993 ANGLE = 3659.1695 DIHED = 5353.7985 1-4 NB = 1767.1251 1-4 EEL = 24438.5527 VDWAALS = 52654.0627 EELEC = -485295.0670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 381770.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317995.6142 EKtot = 78252.9883 EPtot = -396248.6026 BOND = 1387.5471 ANGLE = 3694.0044 DIHED = 5392.3510 1-4 NB = 1792.8172 1-4 EEL = 24396.9650 VDWAALS = 53256.1459 EELEC = -486168.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 381771.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317996.0949 EKtot = 78227.2371 EPtot = -396223.3321 BOND = 1375.6432 ANGLE = 3663.3449 DIHED = 5366.8572 1-4 NB = 1795.9733 1-4 EEL = 24340.7632 VDWAALS = 52320.1144 EELEC = -485086.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 381772.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317994.3473 EKtot = 77940.6623 EPtot = -395935.0096 BOND = 1379.4114 ANGLE = 3673.0764 DIHED = 5370.7458 1-4 NB = 1762.0418 1-4 EEL = 24406.1499 VDWAALS = 52188.7042 EELEC = -484715.1391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7585E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 381773.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -317992.5787 EKtot = 77825.8308 EPtot = -395818.4095 BOND = 1444.6387 ANGLE = 3678.2909 DIHED = 5366.9122 1-4 NB = 1811.3878 1-4 EEL = 24459.6630 VDWAALS = 52492.4910 EELEC = -485071.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 381774.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -317995.0978 EKtot = 78360.1529 EPtot = -396355.2507 BOND = 1353.1019 ANGLE = 3637.3608 DIHED = 5380.8705 1-4 NB = 1772.8473 1-4 EEL = 24407.6563 VDWAALS = 52363.3738 EELEC = -485270.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 381775.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -317994.7912 EKtot = 78441.1176 EPtot = -396435.9088 BOND = 1423.3187 ANGLE = 3657.5476 DIHED = 5385.4841 1-4 NB = 1790.3946 1-4 EEL = 24393.8199 VDWAALS = 52570.7694 EELEC = -485657.2431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 381776.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -317996.3403 EKtot = 77880.1837 EPtot = -395876.5240 BOND = 1407.9963 ANGLE = 3699.1577 DIHED = 5377.3023 1-4 NB = 1770.5377 1-4 EEL = 24377.1549 VDWAALS = 52433.8941 EELEC = -484942.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7649E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 381777.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317996.4754 EKtot = 78179.2312 EPtot = -396175.7066 BOND = 1394.6638 ANGLE = 3708.4417 DIHED = 5400.5294 1-4 NB = 1770.3248 1-4 EEL = 24409.5138 VDWAALS = 52527.1939 EELEC = -485386.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 381778.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317995.9406 EKtot = 77989.7305 EPtot = -395985.6711 BOND = 1407.1824 ANGLE = 3764.1530 DIHED = 5333.8979 1-4 NB = 1752.6243 1-4 EEL = 24341.4077 VDWAALS = 52057.5057 EELEC = -484642.4420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 381779.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -317994.6024 EKtot = 77869.4021 EPtot = -395864.0045 BOND = 1397.6423 ANGLE = 3685.7835 DIHED = 5372.3359 1-4 NB = 1790.3872 1-4 EEL = 24406.8987 VDWAALS = 52620.2347 EELEC = -485137.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 381780.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317994.8692 EKtot = 78054.6955 EPtot = -396049.5647 BOND = 1387.1775 ANGLE = 3682.0972 DIHED = 5388.8806 1-4 NB = 1788.8770 1-4 EEL = 24442.6506 VDWAALS = 52673.1118 EELEC = -485412.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 381781.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317996.7673 EKtot = 78314.8449 EPtot = -396311.6122 BOND = 1371.0853 ANGLE = 3740.9439 DIHED = 5393.5282 1-4 NB = 1788.0466 1-4 EEL = 24411.8622 VDWAALS = 52688.2884 EELEC = -485705.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 381782.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -317995.5641 EKtot = 77825.3296 EPtot = -395820.8936 BOND = 1366.5699 ANGLE = 3682.9883 DIHED = 5352.6601 1-4 NB = 1818.9432 1-4 EEL = 24361.4010 VDWAALS = 52591.0417 EELEC = -484994.4979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 381783.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317995.7378 EKtot = 78027.7115 EPtot = -396023.4493 BOND = 1386.7829 ANGLE = 3690.0419 DIHED = 5341.5729 1-4 NB = 1755.5630 1-4 EEL = 24344.0337 VDWAALS = 52523.7023 EELEC = -485065.1460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 381784.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317996.1298 EKtot = 78346.3989 EPtot = -396342.5286 BOND = 1415.9312 ANGLE = 3640.5826 DIHED = 5394.8951 1-4 NB = 1805.6957 1-4 EEL = 24394.9045 VDWAALS = 52125.0716 EELEC = -485119.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 381785.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317997.9895 EKtot = 78238.7271 EPtot = -396236.7167 BOND = 1354.3970 ANGLE = 3673.5428 DIHED = 5367.4348 1-4 NB = 1790.3244 1-4 EEL = 24408.6769 VDWAALS = 52296.1604 EELEC = -485127.2531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 381786.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317996.0381 EKtot = 78346.8106 EPtot = -396342.8487 BOND = 1376.8532 ANGLE = 3745.2634 DIHED = 5368.1002 1-4 NB = 1779.4711 1-4 EEL = 24360.7765 VDWAALS = 52308.5376 EELEC = -485281.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 381787.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317995.8359 EKtot = 78010.6284 EPtot = -396006.4643 BOND = 1355.8518 ANGLE = 3662.9786 DIHED = 5389.8305 1-4 NB = 1805.0434 1-4 EEL = 24420.4197 VDWAALS = 52278.0751 EELEC = -484918.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 381788.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317996.7920 EKtot = 78046.6160 EPtot = -396043.4079 BOND = 1317.3652 ANGLE = 3685.9101 DIHED = 5390.9488 1-4 NB = 1772.4290 1-4 EEL = 24380.1265 VDWAALS = 52513.0246 EELEC = -485103.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 381789.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317995.8835 EKtot = 78197.8012 EPtot = -396193.6847 BOND = 1360.3609 ANGLE = 3653.5569 DIHED = 5372.8201 1-4 NB = 1775.4844 1-4 EEL = 24399.0498 VDWAALS = 52908.6010 EELEC = -485663.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 381790.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317995.8043 EKtot = 78371.4029 EPtot = -396367.2072 BOND = 1358.8492 ANGLE = 3693.4906 DIHED = 5377.0077 1-4 NB = 1793.4318 1-4 EEL = 24384.3097 VDWAALS = 52694.8283 EELEC = -485669.1244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 381791.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -317995.2837 EKtot = 77700.5967 EPtot = -395695.8805 BOND = 1382.3927 ANGLE = 3605.1334 DIHED = 5370.1929 1-4 NB = 1814.4476 1-4 EEL = 24449.2676 VDWAALS = 52584.9506 EELEC = -484902.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 381792.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -317997.2495 EKtot = 78270.1963 EPtot = -396267.4459 BOND = 1430.6293 ANGLE = 3675.0612 DIHED = 5364.6413 1-4 NB = 1762.7546 1-4 EEL = 24353.6303 VDWAALS = 52490.5270 EELEC = -485344.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 381793.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317996.2868 EKtot = 78139.7750 EPtot = -396136.0618 BOND = 1388.6413 ANGLE = 3619.6210 DIHED = 5378.7857 1-4 NB = 1797.1111 1-4 EEL = 24369.7558 VDWAALS = 52192.5941 EELEC = -484882.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 381794.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317995.3632 EKtot = 78273.5258 EPtot = -396268.8890 BOND = 1367.7810 ANGLE = 3710.6460 DIHED = 5381.3943 1-4 NB = 1790.0694 1-4 EEL = 24378.0172 VDWAALS = 52030.2887 EELEC = -484927.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 381795.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317996.0142 EKtot = 78196.1636 EPtot = -396192.1778 BOND = 1346.0469 ANGLE = 3697.2896 DIHED = 5364.8165 1-4 NB = 1816.2538 1-4 EEL = 24408.4882 VDWAALS = 52158.5184 EELEC = -484983.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 381796.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317994.7790 EKtot = 77969.4868 EPtot = -395964.2658 BOND = 1315.6796 ANGLE = 3713.4076 DIHED = 5359.1046 1-4 NB = 1797.8240 1-4 EEL = 24428.6454 VDWAALS = 52298.9773 EELEC = -484877.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 381797.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317995.2023 EKtot = 78387.0397 EPtot = -396382.2420 BOND = 1415.1966 ANGLE = 3615.7369 DIHED = 5374.3199 1-4 NB = 1775.3378 1-4 EEL = 24439.2149 VDWAALS = 52556.8962 EELEC = -485558.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 381798.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317994.7312 EKtot = 78107.3007 EPtot = -396102.0320 BOND = 1353.8174 ANGLE = 3731.0611 DIHED = 5391.3162 1-4 NB = 1787.0641 1-4 EEL = 24349.5342 VDWAALS = 52484.2435 EELEC = -485199.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 381799.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317997.2555 EKtot = 78053.0372 EPtot = -396050.2927 BOND = 1373.5040 ANGLE = 3640.4201 DIHED = 5357.3966 1-4 NB = 1791.8124 1-4 EEL = 24417.0141 VDWAALS = 52592.1904 EELEC = -485222.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 381800.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -317997.4815 EKtot = 78466.0673 EPtot = -396463.5487 BOND = 1383.5449 ANGLE = 3638.7365 DIHED = 5356.3345 1-4 NB = 1841.4278 1-4 EEL = 24364.2348 VDWAALS = 52375.1971 EELEC = -485423.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 381800.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317996.6004 EKtot = 78159.7975 EPtot = -396156.3979 BOND = 1398.5989 ANGLE = 3714.4531 DIHED = 5387.7333 1-4 NB = 1792.9433 1-4 EEL = 24378.5515 VDWAALS = 52451.9964 EELEC = -485280.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7851E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 381800.000 TEMP(K) = 0.67 PRESS = 0.0 Etot = 1.1006 EKtot = 173.7341 EPtot = 174.0940 BOND = 32.7072 ANGLE = 45.2062 DIHED = 25.4974 1-4 NB = 18.2573 1-4 EEL = 43.9201 VDWAALS = 302.2673 EELEC = 364.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1902 Ewald error estimate: 0.4569E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9344.64 31.38 | Nonbond 19695.84 66.14 | Bond 3.87 0.01 | Angle 29.62 0.10 | Dihedral 115.94 0.39 | Shake 168.03 0.56 | RunMD 418.99 1.41 | Other 1.20 0.00 | ------------------------------ | Total 29778.13 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 892.88 3.00 | Build List 917.13 3.08 | --------------------------------- | Total 1810.01 6.08 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11364.45 38.16 | Exclude Masked 236.71 0.79 | Other 1231.61 4.14 | --------------------------------- | Total 12832.77 43.09 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 360.21 1.21 | Grid Charges 295.23 0.99 | Scalar Sum 1309.29 4.40 | Gradient Sum 463.65 1.56 | FFT 2568.80 8.63 | --------------------------------- | Total 4997.19 16.78 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.22 0.16 | Image Reassign 9.07 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 55.36 0.19 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 31228.95 seconds | Master Total CPU time: 31229.94 seconds 8.67 hours | Master Setup wall time: 2 seconds | Master NonSetup wall time: 31355 seconds | Master Total wall time: 31357 seconds 8.71 hours