------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 05/01/2009 at 05:34:36 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod284.out | INPCRD: 121_1XCK_chainA_apo_prod283.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod284.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod284.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, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &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 = 41.506 | New format PARM file being parsed. | Version = 1.000 Date = 04/07/08 Time = 13:13:41 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 81053 NTYPES = 16 NBONH = 77197 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 140830 NRES = 24930 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: 15 15 15 | Direct force subcell size = 6.7779 6.7779 6.7779 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 = 101.668 Box Y = 101.668 Box Z = 101.668 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 108 NFFT2 = 108 NFFT3 = 108 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 =279400.000 ps Number of triangulated 3-point waters found: 24406 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 2668127 | Integers 2680572 | Nonbonded Pairs Initial Allocation: 496196 | 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) = 279401.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195527.0044 EKtot = 50000.4492 EPtot = -245527.4536 BOND = 1445.8709 ANGLE = 3714.4277 DIHED = 5423.8863 1-4 NB = 1758.2391 1-4 EEL = 24399.1922 VDWAALS = 29781.1139 EELEC = -312050.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 279402.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195524.7977 EKtot = 49927.6707 EPtot = -245452.4684 BOND = 1441.3500 ANGLE = 3705.6286 DIHED = 5412.0068 1-4 NB = 1771.2905 1-4 EEL = 24344.1013 VDWAALS = 29647.3479 EELEC = -311774.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 279403.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195525.3048 EKtot = 49963.2254 EPtot = -245488.5301 BOND = 1385.7299 ANGLE = 3827.3043 DIHED = 5344.6933 1-4 NB = 1788.9557 1-4 EEL = 24358.5601 VDWAALS = 29809.1777 EELEC = -312002.9512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 279404.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195526.8004 EKtot = 49935.2839 EPtot = -245462.0843 BOND = 1406.6778 ANGLE = 3770.6546 DIHED = 5419.8069 1-4 NB = 1780.3299 1-4 EEL = 24403.6613 VDWAALS = 29753.1122 EELEC = -311996.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 279405.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195527.0313 EKtot = 50044.5999 EPtot = -245571.6312 BOND = 1359.6714 ANGLE = 3793.3819 DIHED = 5378.6121 1-4 NB = 1803.8014 1-4 EEL = 24415.2551 VDWAALS = 30080.9148 EELEC = -312403.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 279406.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195526.7454 EKtot = 49885.3669 EPtot = -245412.1123 BOND = 1382.3870 ANGLE = 3690.9603 DIHED = 5365.7428 1-4 NB = 1749.3782 1-4 EEL = 24343.7120 VDWAALS = 29692.8939 EELEC = -311637.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 279407.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195527.2111 EKtot = 49891.3872 EPtot = -245418.5983 BOND = 1411.6932 ANGLE = 3664.7842 DIHED = 5416.8822 1-4 NB = 1822.2925 1-4 EEL = 24451.8788 VDWAALS = 29864.8322 EELEC = -312050.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 279408.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195526.9557 EKtot = 49912.8102 EPtot = -245439.7659 BOND = 1369.3446 ANGLE = 3710.4465 DIHED = 5390.6113 1-4 NB = 1783.9746 1-4 EEL = 24371.3722 VDWAALS = 30086.3774 EELEC = -312151.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 279409.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195526.2244 EKtot = 49950.1121 EPtot = -245476.3365 BOND = 1413.6563 ANGLE = 3655.7022 DIHED = 5336.2583 1-4 NB = 1787.2463 1-4 EEL = 24402.7597 VDWAALS = 30114.3881 EELEC = -312186.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 279410.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195527.5676 EKtot = 50052.1851 EPtot = -245579.7526 BOND = 1402.8119 ANGLE = 3703.0694 DIHED = 5433.4499 1-4 NB = 1775.7254 1-4 EEL = 24366.3593 VDWAALS = 29880.6000 EELEC = -312141.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 279411.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195527.6981 EKtot = 49957.7959 EPtot = -245485.4940 BOND = 1321.2562 ANGLE = 3735.4673 DIHED = 5397.2025 1-4 NB = 1806.9728 1-4 EEL = 24393.5824 VDWAALS = 29837.2191 EELEC = -311977.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 279412.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -195527.3832 EKtot = 50190.4933 EPtot = -245717.8765 BOND = 1371.8613 ANGLE = 3700.1564 DIHED = 5315.1897 1-4 NB = 1804.0317 1-4 EEL = 24472.7657 VDWAALS = 29766.5080 EELEC = -312148.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 279413.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195527.9970 EKtot = 50107.3312 EPtot = -245635.3282 BOND = 1380.6643 ANGLE = 3706.4265 DIHED = 5379.6721 1-4 NB = 1809.8066 1-4 EEL = 24394.8812 VDWAALS = 29847.9343 EELEC = -312154.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 279414.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195526.4470 EKtot = 50078.0025 EPtot = -245604.4496 BOND = 1428.6166 ANGLE = 3747.5931 DIHED = 5438.4239 1-4 NB = 1787.0880 1-4 EEL = 24324.1554 VDWAALS = 29942.1095 EELEC = -312272.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 279415.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195526.3081 EKtot = 50116.7532 EPtot = -245643.0613 BOND = 1447.8573 ANGLE = 3743.8736 DIHED = 5386.4985 1-4 NB = 1774.0669 1-4 EEL = 24431.3566 VDWAALS = 29901.9821 EELEC = -312328.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 279416.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195526.8112 EKtot = 49830.5559 EPtot = -245357.3671 BOND = 1428.9633 ANGLE = 3794.8995 DIHED = 5374.0402 1-4 NB = 1816.9260 1-4 EEL = 24323.0666 VDWAALS = 29807.5029 EELEC = -311902.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 279417.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195526.7029 EKtot = 49936.4226 EPtot = -245463.1254 BOND = 1426.6212 ANGLE = 3854.6645 DIHED = 5381.4296 1-4 NB = 1765.1530 1-4 EEL = 24399.2800 VDWAALS = 29886.6262 EELEC = -312176.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 279418.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195526.9252 EKtot = 49888.8048 EPtot = -245415.7299 BOND = 1445.0818 ANGLE = 3748.8867 DIHED = 5390.4480 1-4 NB = 1752.4863 1-4 EEL = 24417.9061 VDWAALS = 29880.4037 EELEC = -312050.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 279419.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195526.0151 EKtot = 50019.7072 EPtot = -245545.7223 BOND = 1423.0082 ANGLE = 3782.3893 DIHED = 5442.6664 1-4 NB = 1788.7204 1-4 EEL = 24409.7806 VDWAALS = 30121.7400 EELEC = -312514.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 279420.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195526.6917 EKtot = 50060.4319 EPtot = -245587.1236 BOND = 1411.6284 ANGLE = 3810.8140 DIHED = 5400.4563 1-4 NB = 1775.9977 1-4 EEL = 24354.4990 VDWAALS = 29948.1353 EELEC = -312288.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 279421.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195527.6645 EKtot = 49852.2190 EPtot = -245379.8835 BOND = 1403.5244 ANGLE = 3667.8298 DIHED = 5373.4598 1-4 NB = 1822.4826 1-4 EEL = 24446.5331 VDWAALS = 29903.4733 EELEC = -311997.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 279422.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195525.9667 EKtot = 49941.4039 EPtot = -245467.3705 BOND = 1441.9840 ANGLE = 3692.2002 DIHED = 5370.4336 1-4 NB = 1780.2505 1-4 EEL = 24408.2532 VDWAALS = 30234.2450 EELEC = -312394.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 279423.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -195527.1233 EKtot = 50175.2727 EPtot = -245702.3960 BOND = 1376.0447 ANGLE = 3742.3136 DIHED = 5374.7084 1-4 NB = 1796.7325 1-4 EEL = 24409.3882 VDWAALS = 30494.4548 EELEC = -312896.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 279424.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195526.1628 EKtot = 49874.8185 EPtot = -245400.9813 BOND = 1398.3442 ANGLE = 3781.3039 DIHED = 5429.2442 1-4 NB = 1803.3458 1-4 EEL = 24364.8734 VDWAALS = 30025.9030 EELEC = -312203.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 279425.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195525.9181 EKtot = 50008.8095 EPtot = -245534.7276 BOND = 1460.2838 ANGLE = 3768.2416 DIHED = 5402.0561 1-4 NB = 1766.8602 1-4 EEL = 24409.9621 VDWAALS = 30019.4200 EELEC = -312361.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 279426.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195526.6770 EKtot = 49890.6309 EPtot = -245417.3080 BOND = 1333.0869 ANGLE = 3734.6544 DIHED = 5398.8381 1-4 NB = 1791.5561 1-4 EEL = 24406.0571 VDWAALS = 29948.7118 EELEC = -312030.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 279427.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195527.1850 EKtot = 50005.0470 EPtot = -245532.2320 BOND = 1352.2672 ANGLE = 3712.0206 DIHED = 5370.8193 1-4 NB = 1793.1704 1-4 EEL = 24459.8049 VDWAALS = 29763.2975 EELEC = -311983.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 279428.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195526.9345 EKtot = 49880.7204 EPtot = -245407.6549 BOND = 1394.5204 ANGLE = 3756.0873 DIHED = 5396.4236 1-4 NB = 1796.2207 1-4 EEL = 24366.9198 VDWAALS = 29843.0367 EELEC = -311960.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 279429.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195527.4556 EKtot = 49908.9417 EPtot = -245436.3973 BOND = 1452.3928 ANGLE = 3684.8638 DIHED = 5401.3908 1-4 NB = 1780.0093 1-4 EEL = 24420.3545 VDWAALS = 29921.7234 EELEC = -312097.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 279430.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195526.0965 EKtot = 49988.3824 EPtot = -245514.4790 BOND = 1461.2341 ANGLE = 3743.8407 DIHED = 5434.4494 1-4 NB = 1803.8598 1-4 EEL = 24403.1320 VDWAALS = 30226.9610 EELEC = -312587.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 279431.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195527.1344 EKtot = 49850.4403 EPtot = -245377.5747 BOND = 1414.0799 ANGLE = 3746.7745 DIHED = 5376.3090 1-4 NB = 1770.9998 1-4 EEL = 24400.8723 VDWAALS = 29909.3177 EELEC = -311995.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 279432.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195526.1755 EKtot = 49749.2204 EPtot = -245275.3959 BOND = 1428.5800 ANGLE = 3682.7011 DIHED = 5382.9262 1-4 NB = 1794.1690 1-4 EEL = 24424.2970 VDWAALS = 29754.5202 EELEC = -311742.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 279433.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195526.4901 EKtot = 49928.7284 EPtot = -245455.2185 BOND = 1398.1859 ANGLE = 3764.7175 DIHED = 5376.0313 1-4 NB = 1784.4615 1-4 EEL = 24385.2219 VDWAALS = 29997.3390 EELEC = -312161.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 279434.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195528.4667 EKtot = 49861.9075 EPtot = -245390.3742 BOND = 1433.5506 ANGLE = 3798.1396 DIHED = 5395.4792 1-4 NB = 1776.1870 1-4 EEL = 24361.4829 VDWAALS = 29841.6904 EELEC = -311996.9039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 279435.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195526.8284 EKtot = 50138.6237 EPtot = -245665.4521 BOND = 1418.1033 ANGLE = 3780.8347 DIHED = 5372.9269 1-4 NB = 1750.9321 1-4 EEL = 24352.4914 VDWAALS = 29808.7572 EELEC = -312149.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 279436.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195526.3281 EKtot = 49736.6535 EPtot = -245262.9817 BOND = 1391.2221 ANGLE = 3685.7832 DIHED = 5408.3709 1-4 NB = 1796.4110 1-4 EEL = 24447.2283 VDWAALS = 29699.0870 EELEC = -311691.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 279437.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195526.2075 EKtot = 49802.8636 EPtot = -245329.0712 BOND = 1387.7071 ANGLE = 3670.1921 DIHED = 5390.0049 1-4 NB = 1787.7930 1-4 EEL = 24383.8396 VDWAALS = 29805.4412 EELEC = -311754.0490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 279438.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195526.3198 EKtot = 49843.6974 EPtot = -245370.0172 BOND = 1414.3244 ANGLE = 3747.8727 DIHED = 5392.1642 1-4 NB = 1801.9964 1-4 EEL = 24410.1395 VDWAALS = 29964.3760 EELEC = -312100.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 279439.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -195527.6883 EKtot = 50191.5848 EPtot = -245719.2730 BOND = 1402.3818 ANGLE = 3717.0734 DIHED = 5396.9061 1-4 NB = 1784.1935 1-4 EEL = 24375.8158 VDWAALS = 30067.4986 EELEC = -312463.1422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 279440.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195527.4180 EKtot = 49691.9463 EPtot = -245219.3643 BOND = 1401.2862 ANGLE = 3626.9691 DIHED = 5412.3869 1-4 NB = 1784.2609 1-4 EEL = 24367.2458 VDWAALS = 29681.4732 EELEC = -311492.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 279441.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195526.4108 EKtot = 49698.8974 EPtot = -245225.3082 BOND = 1401.5874 ANGLE = 3678.6009 DIHED = 5405.8907 1-4 NB = 1786.4663 1-4 EEL = 24373.0611 VDWAALS = 29997.3749 EELEC = -311868.2897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 279442.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195527.0832 EKtot = 49939.0549 EPtot = -245466.1381 BOND = 1386.1779 ANGLE = 3733.6431 DIHED = 5406.5187 1-4 NB = 1782.9460 1-4 EEL = 24329.7670 VDWAALS = 30055.8936 EELEC = -312161.0846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 279443.000 TEMP(K) = 304.80 PRESS = 0.0 Etot = -195527.4671 EKtot = 50260.8200 EPtot = -245788.2871 BOND = 1351.1722 ANGLE = 3693.1908 DIHED = 5391.8780 1-4 NB = 1818.1620 1-4 EEL = 24448.2646 VDWAALS = 30192.2089 EELEC = -312683.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 279444.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195526.0448 EKtot = 49921.8613 EPtot = -245447.9061 BOND = 1420.7777 ANGLE = 3639.2718 DIHED = 5426.0679 1-4 NB = 1777.5255 1-4 EEL = 24433.0296 VDWAALS = 29463.4394 EELEC = -311608.0180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 279445.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195527.5078 EKtot = 49768.4102 EPtot = -245295.9180 BOND = 1418.9348 ANGLE = 3708.1611 DIHED = 5431.7607 1-4 NB = 1818.3790 1-4 EEL = 24369.1257 VDWAALS = 29848.5750 EELEC = -311890.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 279446.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195528.5770 EKtot = 50099.4529 EPtot = -245628.0300 BOND = 1383.0835 ANGLE = 3667.3080 DIHED = 5379.6313 1-4 NB = 1781.4012 1-4 EEL = 24347.9932 VDWAALS = 30289.8821 EELEC = -312477.3294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 279447.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195527.5950 EKtot = 49930.7826 EPtot = -245458.3776 BOND = 1442.9271 ANGLE = 3759.4386 DIHED = 5399.2960 1-4 NB = 1779.7724 1-4 EEL = 24322.6918 VDWAALS = 29906.9934 EELEC = -312069.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 279448.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195525.7885 EKtot = 49774.9867 EPtot = -245300.7751 BOND = 1439.6006 ANGLE = 3769.6384 DIHED = 5422.1520 1-4 NB = 1762.8532 1-4 EEL = 24315.8322 VDWAALS = 29849.4547 EELEC = -311860.3062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 279449.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195528.7859 EKtot = 50046.8170 EPtot = -245575.6029 BOND = 1334.0927 ANGLE = 3650.4745 DIHED = 5431.8287 1-4 NB = 1800.8358 1-4 EEL = 24408.4580 VDWAALS = 30140.9152 EELEC = -312342.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 279450.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195528.1586 EKtot = 49891.7213 EPtot = -245419.8799 BOND = 1382.9607 ANGLE = 3673.6951 DIHED = 5401.2134 1-4 NB = 1785.7498 1-4 EEL = 24354.6822 VDWAALS = 29680.0352 EELEC = -311698.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 279451.000 TEMP(K) = 305.08 PRESS = 0.0 Etot = -195526.2876 EKtot = 50307.0894 EPtot = -245833.3771 BOND = 1427.1347 ANGLE = 3779.2395 DIHED = 5378.3599 1-4 NB = 1773.1456 1-4 EEL = 24363.2634 VDWAALS = 29900.9127 EELEC = -312455.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 279452.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195527.4844 EKtot = 49863.3270 EPtot = -245390.8114 BOND = 1408.5121 ANGLE = 3678.8135 DIHED = 5369.8679 1-4 NB = 1783.7824 1-4 EEL = 24413.8394 VDWAALS = 29802.1193 EELEC = -311847.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 279453.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -195528.0717 EKtot = 50161.4947 EPtot = -245689.5664 BOND = 1370.6151 ANGLE = 3733.3926 DIHED = 5402.7404 1-4 NB = 1799.3293 1-4 EEL = 24485.3716 VDWAALS = 29593.0056 EELEC = -312074.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 279454.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195528.4583 EKtot = 50002.3320 EPtot = -245530.7903 BOND = 1402.6420 ANGLE = 3777.6360 DIHED = 5331.9671 1-4 NB = 1794.5205 1-4 EEL = 24354.4421 VDWAALS = 30006.0823 EELEC = -312198.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 279455.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195528.2562 EKtot = 50008.4508 EPtot = -245536.7070 BOND = 1412.4713 ANGLE = 3644.3104 DIHED = 5431.1995 1-4 NB = 1790.0819 1-4 EEL = 24372.2034 VDWAALS = 29987.6271 EELEC = -312174.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 279456.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195526.3857 EKtot = 49664.9666 EPtot = -245191.3523 BOND = 1435.1322 ANGLE = 3744.8595 DIHED = 5394.5289 1-4 NB = 1767.0060 1-4 EEL = 24365.1812 VDWAALS = 29729.8777 EELEC = -311627.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 279457.000 TEMP(K) = 304.73 PRESS = 0.0 Etot = -195527.8883 EKtot = 50248.5343 EPtot = -245776.4226 BOND = 1364.4854 ANGLE = 3700.3912 DIHED = 5384.8601 1-4 NB = 1793.8583 1-4 EEL = 24377.7394 VDWAALS = 30131.4259 EELEC = -312529.1828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 279458.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195529.2616 EKtot = 50005.5391 EPtot = -245534.8008 BOND = 1376.1646 ANGLE = 3653.2599 DIHED = 5408.3816 1-4 NB = 1795.0812 1-4 EEL = 24424.6927 VDWAALS = 29821.7400 EELEC = -312014.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 279459.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195526.9488 EKtot = 49895.1709 EPtot = -245422.1197 BOND = 1423.6564 ANGLE = 3683.3049 DIHED = 5421.5641 1-4 NB = 1772.8217 1-4 EEL = 24414.7581 VDWAALS = 29866.1232 EELEC = -312004.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 279460.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -195528.5950 EKtot = 50149.0870 EPtot = -245677.6820 BOND = 1346.5934 ANGLE = 3779.8731 DIHED = 5384.9950 1-4 NB = 1760.6759 1-4 EEL = 24359.5584 VDWAALS = 29985.6610 EELEC = -312295.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 279461.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195526.8595 EKtot = 49788.5436 EPtot = -245315.4031 BOND = 1435.6408 ANGLE = 3724.7504 DIHED = 5426.2487 1-4 NB = 1777.6921 1-4 EEL = 24454.2785 VDWAALS = 29858.3644 EELEC = -311992.3782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 279462.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -195525.9539 EKtot = 50212.8743 EPtot = -245738.8282 BOND = 1456.3155 ANGLE = 3745.9309 DIHED = 5426.4992 1-4 NB = 1766.2292 1-4 EEL = 24361.5507 VDWAALS = 30299.1691 EELEC = -312794.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 279463.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195526.4608 EKtot = 49849.7644 EPtot = -245376.2251 BOND = 1385.0257 ANGLE = 3650.4279 DIHED = 5391.8418 1-4 NB = 1772.9701 1-4 EEL = 24429.1722 VDWAALS = 30143.7102 EELEC = -312149.3729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 279464.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195526.7422 EKtot = 49880.7060 EPtot = -245407.4482 BOND = 1382.1656 ANGLE = 3728.0108 DIHED = 5431.3314 1-4 NB = 1795.4378 1-4 EEL = 24344.4861 VDWAALS = 29708.3859 EELEC = -311797.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 279465.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195526.8713 EKtot = 49910.4749 EPtot = -245437.3462 BOND = 1410.3195 ANGLE = 3718.0941 DIHED = 5425.5114 1-4 NB = 1810.9581 1-4 EEL = 24415.3750 VDWAALS = 29596.9370 EELEC = -311814.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 279466.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195527.3324 EKtot = 50042.3374 EPtot = -245569.6698 BOND = 1429.4104 ANGLE = 3681.8237 DIHED = 5400.7892 1-4 NB = 1764.6591 1-4 EEL = 24306.7114 VDWAALS = 29417.8860 EELEC = -311570.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 279467.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195526.9897 EKtot = 50121.6947 EPtot = -245648.6844 BOND = 1415.6682 ANGLE = 3723.1710 DIHED = 5386.6525 1-4 NB = 1785.3546 1-4 EEL = 24406.7101 VDWAALS = 29805.7178 EELEC = -312171.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 279468.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195525.7847 EKtot = 49829.6854 EPtot = -245355.4701 BOND = 1391.3938 ANGLE = 3832.9288 DIHED = 5360.3663 1-4 NB = 1786.9897 1-4 EEL = 24367.4427 VDWAALS = 30033.0363 EELEC = -312127.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 279469.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195526.4547 EKtot = 49972.5729 EPtot = -245499.0276 BOND = 1356.3317 ANGLE = 3763.4336 DIHED = 5400.6897 1-4 NB = 1776.1151 1-4 EEL = 24455.6978 VDWAALS = 29891.3664 EELEC = -312142.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 279470.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195526.1392 EKtot = 49991.3149 EPtot = -245517.4541 BOND = 1371.4439 ANGLE = 3759.0956 DIHED = 5434.1329 1-4 NB = 1810.4784 1-4 EEL = 24430.2428 VDWAALS = 29799.6622 EELEC = -312122.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 279471.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195526.1297 EKtot = 49751.1183 EPtot = -245277.2480 BOND = 1394.5309 ANGLE = 3799.6610 DIHED = 5418.8579 1-4 NB = 1784.1825 1-4 EEL = 24331.5788 VDWAALS = 29462.5296 EELEC = -311468.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 279472.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195525.8604 EKtot = 50108.0101 EPtot = -245633.8705 BOND = 1438.4070 ANGLE = 3795.0908 DIHED = 5389.2086 1-4 NB = 1725.5693 1-4 EEL = 24312.8669 VDWAALS = 29963.5468 EELEC = -312258.5598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 279473.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195527.0719 EKtot = 49994.7301 EPtot = -245521.8020 BOND = 1391.9928 ANGLE = 3795.1645 DIHED = 5403.7701 1-4 NB = 1781.1955 1-4 EEL = 24319.4513 VDWAALS = 29635.9382 EELEC = -311849.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 279474.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195525.2620 EKtot = 49701.7877 EPtot = -245227.0497 BOND = 1461.6605 ANGLE = 3803.8140 DIHED = 5408.3175 1-4 NB = 1759.5556 1-4 EEL = 24372.5518 VDWAALS = 30019.4324 EELEC = -312052.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 279475.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195526.5324 EKtot = 50011.4516 EPtot = -245537.9840 BOND = 1388.5577 ANGLE = 3759.4620 DIHED = 5429.1095 1-4 NB = 1790.0311 1-4 EEL = 24437.1517 VDWAALS = 30247.6446 EELEC = -312589.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 279476.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195527.9318 EKtot = 49883.1011 EPtot = -245411.0328 BOND = 1399.3245 ANGLE = 3659.6701 DIHED = 5368.2427 1-4 NB = 1800.2482 1-4 EEL = 24393.6530 VDWAALS = 29453.2977 EELEC = -311485.4690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 279477.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195526.7199 EKtot = 50037.2974 EPtot = -245564.0173 BOND = 1351.4088 ANGLE = 3746.8878 DIHED = 5405.8242 1-4 NB = 1782.3837 1-4 EEL = 24381.4882 VDWAALS = 29232.0278 EELEC = -311464.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 279478.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195526.4628 EKtot = 49679.1319 EPtot = -245205.5947 BOND = 1382.7368 ANGLE = 3776.8306 DIHED = 5459.8235 1-4 NB = 1755.8955 1-4 EEL = 24411.3110 VDWAALS = 30115.0751 EELEC = -312107.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 279479.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195526.4177 EKtot = 49953.8936 EPtot = -245480.3112 BOND = 1444.2616 ANGLE = 3697.8832 DIHED = 5356.9016 1-4 NB = 1792.2872 1-4 EEL = 24392.0061 VDWAALS = 29522.4584 EELEC = -311686.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 279480.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195525.1755 EKtot = 49916.2615 EPtot = -245441.4370 BOND = 1433.7474 ANGLE = 3756.6833 DIHED = 5407.8476 1-4 NB = 1762.9610 1-4 EEL = 24271.3305 VDWAALS = 29843.6882 EELEC = -311917.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 279481.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195526.7053 EKtot = 49851.6870 EPtot = -245378.3922 BOND = 1438.3445 ANGLE = 3754.8108 DIHED = 5452.3851 1-4 NB = 1790.6931 1-4 EEL = 24341.1092 VDWAALS = 29921.4002 EELEC = -312077.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 279482.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195526.4190 EKtot = 49945.3176 EPtot = -245471.7366 BOND = 1407.6277 ANGLE = 3745.8713 DIHED = 5426.1942 1-4 NB = 1794.4564 1-4 EEL = 24322.9608 VDWAALS = 29955.0106 EELEC = -312123.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 279483.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -195525.5430 EKtot = 50161.5202 EPtot = -245687.0632 BOND = 1391.1335 ANGLE = 3746.6313 DIHED = 5436.2535 1-4 NB = 1773.6326 1-4 EEL = 24366.8302 VDWAALS = 30025.6298 EELEC = -312427.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 279484.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195526.9865 EKtot = 49888.1363 EPtot = -245415.1228 BOND = 1370.4851 ANGLE = 3781.9673 DIHED = 5412.5057 1-4 NB = 1805.2847 1-4 EEL = 24425.9901 VDWAALS = 29439.3419 EELEC = -311650.6977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 279485.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195526.8935 EKtot = 49882.3334 EPtot = -245409.2269 BOND = 1398.9671 ANGLE = 3744.2984 DIHED = 5406.1010 1-4 NB = 1779.2731 1-4 EEL = 24408.2756 VDWAALS = 29832.6645 EELEC = -311978.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 279486.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195527.5185 EKtot = 49837.2923 EPtot = -245364.8108 BOND = 1430.1031 ANGLE = 3731.6854 DIHED = 5366.2623 1-4 NB = 1790.8826 1-4 EEL = 24335.7866 VDWAALS = 30165.0266 EELEC = -312184.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 279487.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195526.9251 EKtot = 50049.1887 EPtot = -245576.1137 BOND = 1472.5411 ANGLE = 3638.9606 DIHED = 5366.2721 1-4 NB = 1795.9867 1-4 EEL = 24345.5312 VDWAALS = 29761.9901 EELEC = -311957.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 279488.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195526.1345 EKtot = 49974.9184 EPtot = -245501.0529 BOND = 1422.8699 ANGLE = 3840.3580 DIHED = 5382.9214 1-4 NB = 1769.5226 1-4 EEL = 24341.3130 VDWAALS = 30212.3020 EELEC = -312470.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 279489.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195525.2731 EKtot = 49920.7281 EPtot = -245446.0012 BOND = 1426.4031 ANGLE = 3795.9772 DIHED = 5390.3998 1-4 NB = 1807.8164 1-4 EEL = 24492.3558 VDWAALS = 29431.1737 EELEC = -311790.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 279490.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195526.2434 EKtot = 50142.2963 EPtot = -245668.5397 BOND = 1377.4278 ANGLE = 3766.5102 DIHED = 5367.8566 1-4 NB = 1748.2070 1-4 EEL = 24338.3321 VDWAALS = 30119.1648 EELEC = -312386.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 279491.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195527.2405 EKtot = 49994.2408 EPtot = -245521.4812 BOND = 1405.1508 ANGLE = 3725.2516 DIHED = 5370.0667 1-4 NB = 1796.7740 1-4 EEL = 24399.0025 VDWAALS = 30067.4502 EELEC = -312285.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 279492.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195527.8995 EKtot = 49996.1752 EPtot = -245524.0747 BOND = 1411.4859 ANGLE = 3733.1893 DIHED = 5331.4839 1-4 NB = 1770.7244 1-4 EEL = 24323.3566 VDWAALS = 29590.1422 EELEC = -311684.4569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 279493.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195527.4860 EKtot = 49920.4824 EPtot = -245447.9684 BOND = 1417.3072 ANGLE = 3689.0801 DIHED = 5367.0402 1-4 NB = 1771.8285 1-4 EEL = 24389.4133 VDWAALS = 29559.7400 EELEC = -311642.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 279494.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195526.1770 EKtot = 49910.1144 EPtot = -245436.2914 BOND = 1371.6871 ANGLE = 3775.1349 DIHED = 5374.5933 1-4 NB = 1780.5911 1-4 EEL = 24398.8594 VDWAALS = 29682.7077 EELEC = -311819.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 279495.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195526.7117 EKtot = 49826.1741 EPtot = -245352.8858 BOND = 1419.4835 ANGLE = 3728.8590 DIHED = 5387.0225 1-4 NB = 1778.5817 1-4 EEL = 24447.4727 VDWAALS = 29731.2533 EELEC = -311845.5585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 279496.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195525.9292 EKtot = 50091.0343 EPtot = -245616.9635 BOND = 1431.4940 ANGLE = 3776.5358 DIHED = 5408.3451 1-4 NB = 1799.4296 1-4 EEL = 24414.4956 VDWAALS = 29914.2710 EELEC = -312361.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 279497.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195527.5058 EKtot = 49921.4684 EPtot = -245448.9742 BOND = 1396.7095 ANGLE = 3737.7900 DIHED = 5404.2138 1-4 NB = 1785.6744 1-4 EEL = 24365.7597 VDWAALS = 30180.4313 EELEC = -312319.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 279498.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195527.1231 EKtot = 50021.3098 EPtot = -245548.4329 BOND = 1417.2986 ANGLE = 3768.0826 DIHED = 5370.6573 1-4 NB = 1803.3312 1-4 EEL = 24399.1552 VDWAALS = 29752.9623 EELEC = -312059.9199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 279499.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195526.2911 EKtot = 49900.1665 EPtot = -245426.4576 BOND = 1440.1736 ANGLE = 3740.7172 DIHED = 5363.4290 1-4 NB = 1758.6105 1-4 EEL = 24379.2267 VDWAALS = 29569.2861 EELEC = -311677.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 279500.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195527.4959 EKtot = 50094.8210 EPtot = -245622.3169 BOND = 1385.6761 ANGLE = 3699.4113 DIHED = 5362.8675 1-4 NB = 1769.9911 1-4 EEL = 24351.3092 VDWAALS = 29669.2517 EELEC = -311860.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 279501.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195527.8159 EKtot = 49935.7650 EPtot = -245463.5809 BOND = 1364.6540 ANGLE = 3742.9023 DIHED = 5423.1770 1-4 NB = 1762.1694 1-4 EEL = 24365.2308 VDWAALS = 30121.0101 EELEC = -312242.7245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 279502.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195527.2682 EKtot = 49916.1118 EPtot = -245443.3799 BOND = 1410.9788 ANGLE = 3691.2513 DIHED = 5367.6316 1-4 NB = 1781.5637 1-4 EEL = 24257.0814 VDWAALS = 29861.2296 EELEC = -311813.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 279503.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195526.1720 EKtot = 49797.0201 EPtot = -245323.1921 BOND = 1402.7481 ANGLE = 3642.9913 DIHED = 5389.0170 1-4 NB = 1806.5812 1-4 EEL = 24407.5256 VDWAALS = 29457.3721 EELEC = -311429.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 279504.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195526.5095 EKtot = 49882.4455 EPtot = -245408.9550 BOND = 1408.7754 ANGLE = 3677.7621 DIHED = 5385.3853 1-4 NB = 1813.9279 1-4 EEL = 24455.8255 VDWAALS = 30012.3444 EELEC = -312162.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 279505.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -195527.5384 EKtot = 50205.4390 EPtot = -245732.9775 BOND = 1445.6612 ANGLE = 3687.0267 DIHED = 5331.4297 1-4 NB = 1772.2063 1-4 EEL = 24338.8186 VDWAALS = 29706.8008 EELEC = -312014.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 279506.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195527.2848 EKtot = 49982.7431 EPtot = -245510.0280 BOND = 1419.5355 ANGLE = 3789.6146 DIHED = 5368.3670 1-4 NB = 1769.1081 1-4 EEL = 24340.8188 VDWAALS = 29850.7211 EELEC = -312048.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 279507.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195527.4837 EKtot = 50020.2581 EPtot = -245547.7418 BOND = 1439.4677 ANGLE = 3746.4996 DIHED = 5377.1883 1-4 NB = 1772.4124 1-4 EEL = 24296.2851 VDWAALS = 30028.2815 EELEC = -312207.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 279508.000 TEMP(K) = 304.42 PRESS = 0.0 Etot = -195528.5182 EKtot = 50196.8990 EPtot = -245725.4172 BOND = 1433.3934 ANGLE = 3717.2406 DIHED = 5414.1560 1-4 NB = 1780.1141 1-4 EEL = 24398.5629 VDWAALS = 30035.1863 EELEC = -312504.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 279509.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195527.3080 EKtot = 49974.3434 EPtot = -245501.6514 BOND = 1385.6878 ANGLE = 3740.1595 DIHED = 5429.4487 1-4 NB = 1798.2138 1-4 EEL = 24380.9448 VDWAALS = 29984.9797 EELEC = -312221.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 279510.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195527.7445 EKtot = 49990.4316 EPtot = -245518.1761 BOND = 1347.9825 ANGLE = 3732.7079 DIHED = 5392.5135 1-4 NB = 1808.3038 1-4 EEL = 24481.8644 VDWAALS = 29529.2130 EELEC = -311810.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 279511.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195526.7927 EKtot = 49780.7746 EPtot = -245307.5673 BOND = 1340.7206 ANGLE = 3725.8191 DIHED = 5381.3203 1-4 NB = 1790.3322 1-4 EEL = 24439.8581 VDWAALS = 29789.6864 EELEC = -311775.3041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 279512.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195527.3164 EKtot = 49988.7912 EPtot = -245516.1076 BOND = 1352.4960 ANGLE = 3730.2464 DIHED = 5417.0533 1-4 NB = 1820.5505 1-4 EEL = 24349.7778 VDWAALS = 30048.9030 EELEC = -312235.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 279513.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195525.0553 EKtot = 49841.9882 EPtot = -245367.0436 BOND = 1395.2690 ANGLE = 3745.8808 DIHED = 5415.3952 1-4 NB = 1771.4420 1-4 EEL = 24352.5722 VDWAALS = 30780.8775 EELEC = -312828.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 279514.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195527.5871 EKtot = 49931.6607 EPtot = -245459.2478 BOND = 1419.1145 ANGLE = 3572.4417 DIHED = 5427.5493 1-4 NB = 1776.8428 1-4 EEL = 24335.6010 VDWAALS = 29766.8823 EELEC = -311757.6796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 279515.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195526.5318 EKtot = 49895.4878 EPtot = -245422.0196 BOND = 1336.6016 ANGLE = 3775.1863 DIHED = 5410.0976 1-4 NB = 1781.2198 1-4 EEL = 24336.8632 VDWAALS = 29929.8313 EELEC = -311991.8193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 279516.000 TEMP(K) = 304.43 PRESS = 0.0 Etot = -195527.1433 EKtot = 50199.5511 EPtot = -245726.6944 BOND = 1403.7054 ANGLE = 3686.8955 DIHED = 5369.7721 1-4 NB = 1783.5582 1-4 EEL = 24367.1622 VDWAALS = 30041.3601 EELEC = -312379.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 279517.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195527.1870 EKtot = 49918.6939 EPtot = -245445.8809 BOND = 1459.7549 ANGLE = 3723.8317 DIHED = 5368.3290 1-4 NB = 1779.5883 1-4 EEL = 24421.4405 VDWAALS = 29667.7151 EELEC = -311866.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 279518.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195526.4892 EKtot = 49724.8859 EPtot = -245251.3751 BOND = 1407.8803 ANGLE = 3737.2511 DIHED = 5401.2635 1-4 NB = 1781.8953 1-4 EEL = 24404.2028 VDWAALS = 29831.0681 EELEC = -311814.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 279519.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195525.6758 EKtot = 50065.8683 EPtot = -245591.5441 BOND = 1376.8571 ANGLE = 3787.6021 DIHED = 5420.0793 1-4 NB = 1824.3173 1-4 EEL = 24377.8294 VDWAALS = 30268.7502 EELEC = -312646.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 279520.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195526.4380 EKtot = 49907.9341 EPtot = -245434.3721 BOND = 1423.6214 ANGLE = 3671.1648 DIHED = 5368.6564 1-4 NB = 1788.7179 1-4 EEL = 24397.9390 VDWAALS = 29867.8774 EELEC = -311952.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 279521.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195527.0808 EKtot = 49848.3037 EPtot = -245375.3844 BOND = 1350.6392 ANGLE = 3655.6220 DIHED = 5390.2850 1-4 NB = 1787.7804 1-4 EEL = 24398.6416 VDWAALS = 29950.8596 EELEC = -311909.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 279522.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195525.2817 EKtot = 49790.3475 EPtot = -245315.6292 BOND = 1380.1831 ANGLE = 3752.0358 DIHED = 5366.2156 1-4 NB = 1783.6458 1-4 EEL = 24442.1846 VDWAALS = 29516.0000 EELEC = -311555.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 279523.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195527.6594 EKtot = 49913.3390 EPtot = -245440.9985 BOND = 1397.5062 ANGLE = 3693.8747 DIHED = 5395.6554 1-4 NB = 1784.1540 1-4 EEL = 24325.8754 VDWAALS = 29505.7319 EELEC = -311543.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 279524.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195526.0411 EKtot = 49867.2676 EPtot = -245393.3087 BOND = 1393.7978 ANGLE = 3800.9718 DIHED = 5387.7210 1-4 NB = 1780.0052 1-4 EEL = 24401.7909 VDWAALS = 29655.2175 EELEC = -311812.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 279525.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195527.0162 EKtot = 49827.2839 EPtot = -245354.3001 BOND = 1397.3573 ANGLE = 3707.9208 DIHED = 5397.8596 1-4 NB = 1822.9973 1-4 EEL = 24447.5918 VDWAALS = 29560.2354 EELEC = -311688.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 279526.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195526.2004 EKtot = 49986.8637 EPtot = -245513.0640 BOND = 1396.1513 ANGLE = 3755.7466 DIHED = 5367.6682 1-4 NB = 1820.6457 1-4 EEL = 24477.9698 VDWAALS = 30056.0360 EELEC = -312387.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 279527.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195527.6948 EKtot = 49942.4336 EPtot = -245470.1284 BOND = 1384.0214 ANGLE = 3740.8951 DIHED = 5423.8512 1-4 NB = 1774.1174 1-4 EEL = 24411.1980 VDWAALS = 30165.5126 EELEC = -312369.7240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 279528.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195528.4760 EKtot = 49992.3096 EPtot = -245520.7857 BOND = 1444.0521 ANGLE = 3707.2715 DIHED = 5423.8549 1-4 NB = 1764.7239 1-4 EEL = 24365.3790 VDWAALS = 29527.3134 EELEC = -311753.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 279529.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195527.7418 EKtot = 50072.9566 EPtot = -245600.6984 BOND = 1419.3158 ANGLE = 3708.9804 DIHED = 5399.8018 1-4 NB = 1787.1557 1-4 EEL = 24492.0622 VDWAALS = 30049.1293 EELEC = -312457.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 279530.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195527.8091 EKtot = 49878.1686 EPtot = -245405.9777 BOND = 1418.8615 ANGLE = 3770.6343 DIHED = 5387.9829 1-4 NB = 1750.4907 1-4 EEL = 24391.4374 VDWAALS = 29608.2156 EELEC = -311733.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 279531.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195527.4510 EKtot = 49839.0402 EPtot = -245366.4912 BOND = 1425.1503 ANGLE = 3692.7595 DIHED = 5395.5343 1-4 NB = 1776.6626 1-4 EEL = 24380.2465 VDWAALS = 29545.5040 EELEC = -311582.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 279532.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195527.9486 EKtot = 50017.6685 EPtot = -245545.6172 BOND = 1379.5083 ANGLE = 3771.8183 DIHED = 5419.6318 1-4 NB = 1764.5512 1-4 EEL = 24408.1864 VDWAALS = 29616.9722 EELEC = -311906.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 279533.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195526.7090 EKtot = 49761.2426 EPtot = -245287.9516 BOND = 1381.7894 ANGLE = 3688.6883 DIHED = 5391.5543 1-4 NB = 1772.9197 1-4 EEL = 24367.3302 VDWAALS = 29804.3226 EELEC = -311694.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 279534.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195528.4508 EKtot = 49829.4305 EPtot = -245357.8813 BOND = 1387.0689 ANGLE = 3690.4208 DIHED = 5408.4264 1-4 NB = 1772.9051 1-4 EEL = 24398.5608 VDWAALS = 29383.9179 EELEC = -311399.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 279535.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195524.9607 EKtot = 49732.0294 EPtot = -245256.9901 BOND = 1409.0276 ANGLE = 3716.5854 DIHED = 5397.9063 1-4 NB = 1804.5659 1-4 EEL = 24399.1995 VDWAALS = 29991.8045 EELEC = -311976.0793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 279536.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195527.6115 EKtot = 50053.5600 EPtot = -245581.1715 BOND = 1393.2423 ANGLE = 3677.9538 DIHED = 5370.0948 1-4 NB = 1792.6947 1-4 EEL = 24388.4224 VDWAALS = 29520.0714 EELEC = -311723.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 279537.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195526.5347 EKtot = 49915.4740 EPtot = -245442.0087 BOND = 1330.7994 ANGLE = 3597.3823 DIHED = 5425.3612 1-4 NB = 1788.1998 1-4 EEL = 24380.0267 VDWAALS = 30029.1787 EELEC = -311992.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 279538.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195526.0901 EKtot = 49974.8894 EPtot = -245500.9795 BOND = 1353.1381 ANGLE = 3702.6180 DIHED = 5371.4898 1-4 NB = 1787.7068 1-4 EEL = 24329.8159 VDWAALS = 30129.8408 EELEC = -312175.5890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 279539.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = -195527.2424 EKtot = 50303.3961 EPtot = -245830.6384 BOND = 1321.2136 ANGLE = 3655.7282 DIHED = 5354.8340 1-4 NB = 1779.4681 1-4 EEL = 24361.0759 VDWAALS = 30151.5533 EELEC = -312454.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 279540.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195527.1871 EKtot = 49777.0724 EPtot = -245304.2595 BOND = 1369.4329 ANGLE = 3663.4513 DIHED = 5386.2321 1-4 NB = 1764.3518 1-4 EEL = 24412.3344 VDWAALS = 29902.4837 EELEC = -311802.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 279541.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195526.9462 EKtot = 49976.7574 EPtot = -245503.7037 BOND = 1348.8458 ANGLE = 3709.3313 DIHED = 5394.9716 1-4 NB = 1793.3659 1-4 EEL = 24454.7635 VDWAALS = 29650.3424 EELEC = -311855.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 279542.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195526.6043 EKtot = 49980.7778 EPtot = -245507.3821 BOND = 1405.4279 ANGLE = 3714.6404 DIHED = 5387.2471 1-4 NB = 1771.7026 1-4 EEL = 24346.1016 VDWAALS = 29918.8493 EELEC = -312051.3510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 279543.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195528.4787 EKtot = 50093.7522 EPtot = -245622.2309 BOND = 1404.7023 ANGLE = 3617.3504 DIHED = 5390.1750 1-4 NB = 1789.1725 1-4 EEL = 24440.1130 VDWAALS = 29716.8273 EELEC = -311980.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 279544.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195526.4067 EKtot = 50137.6641 EPtot = -245664.0708 BOND = 1457.6149 ANGLE = 3733.3158 DIHED = 5429.3153 1-4 NB = 1779.8993 1-4 EEL = 24317.3731 VDWAALS = 29845.2735 EELEC = -312226.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 279545.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195528.4843 EKtot = 49965.4822 EPtot = -245493.9665 BOND = 1415.0082 ANGLE = 3784.6536 DIHED = 5441.6383 1-4 NB = 1755.8721 1-4 EEL = 24372.0543 VDWAALS = 29762.0196 EELEC = -312025.2127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 279546.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195526.6760 EKtot = 49844.5438 EPtot = -245371.2199 BOND = 1418.8046 ANGLE = 3732.8143 DIHED = 5394.0377 1-4 NB = 1768.5613 1-4 EEL = 24371.1176 VDWAALS = 29765.2647 EELEC = -311821.8201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 279547.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195527.1437 EKtot = 49912.5595 EPtot = -245439.7032 BOND = 1412.1741 ANGLE = 3698.8406 DIHED = 5427.7464 1-4 NB = 1775.5671 1-4 EEL = 24303.1462 VDWAALS = 29750.6636 EELEC = -311807.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 279548.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195527.0728 EKtot = 49978.8987 EPtot = -245505.9715 BOND = 1349.8476 ANGLE = 3641.9995 DIHED = 5360.1561 1-4 NB = 1793.4718 1-4 EEL = 24380.6868 VDWAALS = 30154.9484 EELEC = -312187.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 279549.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195525.9940 EKtot = 50051.2215 EPtot = -245577.2155 BOND = 1366.1689 ANGLE = 3734.1264 DIHED = 5411.9144 1-4 NB = 1783.5160 1-4 EEL = 24382.6104 VDWAALS = 29620.0742 EELEC = -311875.6258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 279550.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195526.3030 EKtot = 50014.8459 EPtot = -245541.1489 BOND = 1385.7130 ANGLE = 3670.8462 DIHED = 5370.2716 1-4 NB = 1770.9200 1-4 EEL = 24387.8339 VDWAALS = 30024.9537 EELEC = -312151.6874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 279551.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195526.3983 EKtot = 49957.5212 EPtot = -245483.9195 BOND = 1388.5130 ANGLE = 3665.0844 DIHED = 5387.4879 1-4 NB = 1777.9741 1-4 EEL = 24450.2975 VDWAALS = 29805.2770 EELEC = -311958.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 279552.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195527.5041 EKtot = 50111.5160 EPtot = -245639.0201 BOND = 1364.1914 ANGLE = 3709.8710 DIHED = 5410.2849 1-4 NB = 1771.8866 1-4 EEL = 24415.0651 VDWAALS = 29797.1044 EELEC = -312107.4235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 279553.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195526.8854 EKtot = 49824.3051 EPtot = -245351.1905 BOND = 1360.3755 ANGLE = 3692.7685 DIHED = 5385.9839 1-4 NB = 1797.3835 1-4 EEL = 24312.8083 VDWAALS = 29230.9274 EELEC = -311131.4375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 279554.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195527.8097 EKtot = 50010.6268 EPtot = -245538.4366 BOND = 1376.9754 ANGLE = 3708.2732 DIHED = 5400.1308 1-4 NB = 1752.5148 1-4 EEL = 24363.6602 VDWAALS = 29816.3952 EELEC = -311956.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 279555.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195526.7035 EKtot = 49796.5097 EPtot = -245323.2132 BOND = 1422.6343 ANGLE = 3644.9195 DIHED = 5401.5132 1-4 NB = 1766.5459 1-4 EEL = 24401.0855 VDWAALS = 29882.6495 EELEC = -311842.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 279556.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195526.5005 EKtot = 50062.6278 EPtot = -245589.1283 BOND = 1418.6543 ANGLE = 3673.8808 DIHED = 5363.8500 1-4 NB = 1752.5783 1-4 EEL = 24404.8004 VDWAALS = 29981.0779 EELEC = -312183.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 279557.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195526.7593 EKtot = 49735.6347 EPtot = -245262.3940 BOND = 1431.7401 ANGLE = 3734.3390 DIHED = 5392.9110 1-4 NB = 1770.1759 1-4 EEL = 24398.5883 VDWAALS = 30029.3512 EELEC = -312019.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 279558.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195527.5229 EKtot = 50127.6234 EPtot = -245655.1463 BOND = 1410.8844 ANGLE = 3700.1334 DIHED = 5412.7283 1-4 NB = 1764.6336 1-4 EEL = 24394.3416 VDWAALS = 30116.2774 EELEC = -312454.1450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 279559.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195528.5039 EKtot = 50115.6831 EPtot = -245644.1870 BOND = 1348.1958 ANGLE = 3675.6666 DIHED = 5387.0560 1-4 NB = 1784.6298 1-4 EEL = 24499.0061 VDWAALS = 30059.9655 EELEC = -312398.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 279560.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195527.5756 EKtot = 50082.6945 EPtot = -245610.2701 BOND = 1433.3807 ANGLE = 3713.6271 DIHED = 5361.1357 1-4 NB = 1742.5332 1-4 EEL = 24334.4246 VDWAALS = 29614.6156 EELEC = -311809.9871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 279561.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195527.5333 EKtot = 49920.4390 EPtot = -245447.9723 BOND = 1418.4291 ANGLE = 3646.2552 DIHED = 5365.8098 1-4 NB = 1771.1776 1-4 EEL = 24400.6573 VDWAALS = 29929.9855 EELEC = -311980.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 279562.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195526.7874 EKtot = 49919.9021 EPtot = -245446.6896 BOND = 1414.5953 ANGLE = 3727.1761 DIHED = 5387.7157 1-4 NB = 1769.7951 1-4 EEL = 24370.4728 VDWAALS = 29855.4287 EELEC = -311971.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 279563.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195527.6313 EKtot = 49883.6461 EPtot = -245411.2774 BOND = 1395.6939 ANGLE = 3720.9988 DIHED = 5366.3017 1-4 NB = 1798.0156 1-4 EEL = 24396.7308 VDWAALS = 29938.4415 EELEC = -312027.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 279564.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195527.4962 EKtot = 49889.3160 EPtot = -245416.8123 BOND = 1446.2939 ANGLE = 3710.7942 DIHED = 5354.5898 1-4 NB = 1751.2318 1-4 EEL = 24320.2940 VDWAALS = 30152.3383 EELEC = -312152.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 279565.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195525.9379 EKtot = 50078.4290 EPtot = -245604.3669 BOND = 1477.3020 ANGLE = 3735.5695 DIHED = 5354.5448 1-4 NB = 1766.8448 1-4 EEL = 24374.7296 VDWAALS = 29810.4537 EELEC = -312123.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 279566.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195526.9933 EKtot = 50028.5094 EPtot = -245555.5026 BOND = 1420.5509 ANGLE = 3757.5413 DIHED = 5394.7024 1-4 NB = 1752.8277 1-4 EEL = 24369.1719 VDWAALS = 29538.2393 EELEC = -311788.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 279567.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195527.0245 EKtot = 49896.9741 EPtot = -245423.9986 BOND = 1391.5656 ANGLE = 3754.0898 DIHED = 5366.2313 1-4 NB = 1778.8746 1-4 EEL = 24389.9846 VDWAALS = 30132.5415 EELEC = -312237.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 279568.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195526.4964 EKtot = 49863.9524 EPtot = -245390.4488 BOND = 1394.1872 ANGLE = 3741.7133 DIHED = 5364.1250 1-4 NB = 1784.8532 1-4 EEL = 24405.2631 VDWAALS = 30037.4291 EELEC = -312118.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 279569.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195526.2447 EKtot = 49865.7543 EPtot = -245391.9990 BOND = 1386.5412 ANGLE = 3717.1780 DIHED = 5419.3075 1-4 NB = 1785.8491 1-4 EEL = 24350.8609 VDWAALS = 29628.9888 EELEC = -311680.7244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 279570.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195526.6860 EKtot = 50037.3831 EPtot = -245564.0691 BOND = 1438.9949 ANGLE = 3694.4164 DIHED = 5343.1192 1-4 NB = 1785.2652 1-4 EEL = 24461.6629 VDWAALS = 29661.7711 EELEC = -311949.2988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 279571.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195525.9280 EKtot = 49831.7803 EPtot = -245357.7083 BOND = 1411.3786 ANGLE = 3719.7988 DIHED = 5380.9210 1-4 NB = 1804.3583 1-4 EEL = 24400.2143 VDWAALS = 29813.7425 EELEC = -311888.1219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 279572.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -195527.3665 EKtot = 50117.7389 EPtot = -245645.1055 BOND = 1408.2477 ANGLE = 3704.4644 DIHED = 5351.6930 1-4 NB = 1790.9723 1-4 EEL = 24362.0966 VDWAALS = 29846.9391 EELEC = -312109.5186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 279573.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -195527.0743 EKtot = 50194.7125 EPtot = -245721.7868 BOND = 1368.4964 ANGLE = 3705.0759 DIHED = 5429.9164 1-4 NB = 1776.8793 1-4 EEL = 24444.9241 VDWAALS = 29868.4177 EELEC = -312315.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 279574.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195526.6549 EKtot = 49881.6453 EPtot = -245408.3002 BOND = 1330.1335 ANGLE = 3764.5932 DIHED = 5415.3402 1-4 NB = 1823.4375 1-4 EEL = 24403.4701 VDWAALS = 29313.6080 EELEC = -311458.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 279575.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195527.1853 EKtot = 50057.6725 EPtot = -245584.8578 BOND = 1403.0032 ANGLE = 3704.7217 DIHED = 5364.7596 1-4 NB = 1774.2111 1-4 EEL = 24330.9280 VDWAALS = 29846.8206 EELEC = -312009.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 279576.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195527.6041 EKtot = 49857.6425 EPtot = -245385.2466 BOND = 1361.9997 ANGLE = 3654.1417 DIHED = 5412.2376 1-4 NB = 1776.3112 1-4 EEL = 24331.6967 VDWAALS = 29900.4461 EELEC = -311822.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 279577.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195527.5909 EKtot = 50002.4916 EPtot = -245530.0825 BOND = 1376.8756 ANGLE = 3700.7593 DIHED = 5458.8508 1-4 NB = 1752.7917 1-4 EEL = 24392.2788 VDWAALS = 29904.4098 EELEC = -312116.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 279578.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195525.2407 EKtot = 50084.9287 EPtot = -245610.1694 BOND = 1392.5761 ANGLE = 3773.0093 DIHED = 5417.4430 1-4 NB = 1759.4186 1-4 EEL = 24346.7371 VDWAALS = 29206.9334 EELEC = -311506.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 279579.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195525.4617 EKtot = 49777.2409 EPtot = -245302.7026 BOND = 1436.6904 ANGLE = 3694.6017 DIHED = 5423.1187 1-4 NB = 1782.6774 1-4 EEL = 24340.2849 VDWAALS = 29670.4916 EELEC = -311650.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 279580.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195527.0159 EKtot = 49924.4206 EPtot = -245451.4365 BOND = 1411.3429 ANGLE = 3708.1985 DIHED = 5409.2227 1-4 NB = 1779.6366 1-4 EEL = 24345.6643 VDWAALS = 30106.9010 EELEC = -312212.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 279581.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195526.7150 EKtot = 49977.9711 EPtot = -245504.6861 BOND = 1375.2095 ANGLE = 3725.7415 DIHED = 5406.3643 1-4 NB = 1789.1177 1-4 EEL = 24398.9640 VDWAALS = 30059.7818 EELEC = -312259.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 279582.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195526.4032 EKtot = 49853.1323 EPtot = -245379.5355 BOND = 1387.0574 ANGLE = 3715.0340 DIHED = 5342.8174 1-4 NB = 1798.6340 1-4 EEL = 24387.9211 VDWAALS = 29380.9639 EELEC = -311391.9633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 279583.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195526.7492 EKtot = 49887.7050 EPtot = -245414.4543 BOND = 1376.8346 ANGLE = 3747.7738 DIHED = 5357.6495 1-4 NB = 1828.7057 1-4 EEL = 24393.5335 VDWAALS = 29823.3549 EELEC = -311942.3062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 279584.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -195526.8399 EKtot = 49619.9488 EPtot = -245146.7887 BOND = 1444.0594 ANGLE = 3699.4416 DIHED = 5358.4781 1-4 NB = 1780.6637 1-4 EEL = 24376.4681 VDWAALS = 29941.8669 EELEC = -311747.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 279585.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195526.1388 EKtot = 49738.5036 EPtot = -245264.6424 BOND = 1418.6267 ANGLE = 3677.5603 DIHED = 5306.1494 1-4 NB = 1788.9276 1-4 EEL = 24440.9835 VDWAALS = 30177.0656 EELEC = -312073.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 279586.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195526.1027 EKtot = 50077.5363 EPtot = -245603.6390 BOND = 1334.5111 ANGLE = 3751.8593 DIHED = 5323.0472 1-4 NB = 1793.1706 1-4 EEL = 24337.9497 VDWAALS = 29867.1050 EELEC = -312011.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 279587.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195527.4615 EKtot = 49999.2529 EPtot = -245526.7144 BOND = 1372.0753 ANGLE = 3704.9363 DIHED = 5382.5841 1-4 NB = 1782.8055 1-4 EEL = 24391.7690 VDWAALS = 30157.5599 EELEC = -312318.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 279588.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195526.2718 EKtot = 49862.5650 EPtot = -245388.8368 BOND = 1379.9467 ANGLE = 3802.9385 DIHED = 5392.8947 1-4 NB = 1787.4006 1-4 EEL = 24314.3446 VDWAALS = 29971.7933 EELEC = -312038.1552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 279589.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195526.8607 EKtot = 50014.1188 EPtot = -245540.9795 BOND = 1413.7656 ANGLE = 3697.7400 DIHED = 5415.6086 1-4 NB = 1771.2324 1-4 EEL = 24281.7979 VDWAALS = 29878.5706 EELEC = -311999.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 279590.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195527.3534 EKtot = 49917.4500 EPtot = -245444.8034 BOND = 1404.3177 ANGLE = 3709.3000 DIHED = 5382.0853 1-4 NB = 1798.3095 1-4 EEL = 24389.1447 VDWAALS = 29421.9001 EELEC = -311549.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 279591.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195525.6251 EKtot = 49992.9296 EPtot = -245518.5547 BOND = 1395.7081 ANGLE = 3697.5574 DIHED = 5381.1668 1-4 NB = 1755.9209 1-4 EEL = 24349.6683 VDWAALS = 29929.2775 EELEC = -312027.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 279592.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195527.1996 EKtot = 49899.7666 EPtot = -245426.9662 BOND = 1416.3564 ANGLE = 3676.9734 DIHED = 5339.6583 1-4 NB = 1759.6134 1-4 EEL = 24294.9793 VDWAALS = 29822.1180 EELEC = -311736.6649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 279593.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195527.0314 EKtot = 50018.4305 EPtot = -245545.4619 BOND = 1394.9405 ANGLE = 3697.4494 DIHED = 5412.7712 1-4 NB = 1762.4576 1-4 EEL = 24309.8011 VDWAALS = 29829.0000 EELEC = -311951.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 279594.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195526.3868 EKtot = 50127.5436 EPtot = -245653.9304 BOND = 1380.0977 ANGLE = 3635.9347 DIHED = 5392.6018 1-4 NB = 1794.4531 1-4 EEL = 24424.0134 VDWAALS = 29763.4289 EELEC = -312044.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 279595.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195525.5386 EKtot = 49853.6681 EPtot = -245379.2067 BOND = 1369.7865 ANGLE = 3698.4227 DIHED = 5371.2301 1-4 NB = 1797.1541 1-4 EEL = 24373.8158 VDWAALS = 29424.9571 EELEC = -311414.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 279596.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195526.8565 EKtot = 49897.5303 EPtot = -245424.3868 BOND = 1399.8740 ANGLE = 3743.8586 DIHED = 5380.0601 1-4 NB = 1757.5564 1-4 EEL = 24330.2027 VDWAALS = 29796.1532 EELEC = -311832.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 279597.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195525.9249 EKtot = 49674.1801 EPtot = -245200.1049 BOND = 1411.6741 ANGLE = 3783.1040 DIHED = 5404.8535 1-4 NB = 1780.9394 1-4 EEL = 24358.2429 VDWAALS = 30414.2882 EELEC = -312353.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 279598.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195527.7489 EKtot = 50059.8199 EPtot = -245587.5688 BOND = 1429.1920 ANGLE = 3657.6556 DIHED = 5392.1201 1-4 NB = 1769.2944 1-4 EEL = 24334.6592 VDWAALS = 29517.9731 EELEC = -311688.4632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 279599.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195527.1322 EKtot = 49779.3918 EPtot = -245306.5240 BOND = 1396.4373 ANGLE = 3641.3986 DIHED = 5362.4268 1-4 NB = 1765.3870 1-4 EEL = 24321.5407 VDWAALS = 29883.2344 EELEC = -311676.9487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 279600.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195525.9048 EKtot = 50041.2479 EPtot = -245567.1526 BOND = 1418.2785 ANGLE = 3712.9868 DIHED = 5382.1749 1-4 NB = 1759.0767 1-4 EEL = 24314.0295 VDWAALS = 30354.0689 EELEC = -312507.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 279601.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195527.7147 EKtot = 50025.6857 EPtot = -245553.4003 BOND = 1392.3874 ANGLE = 3647.0808 DIHED = 5349.9933 1-4 NB = 1787.6890 1-4 EEL = 24320.9196 VDWAALS = 29757.8175 EELEC = -311809.2880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 279602.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195526.6441 EKtot = 49854.7143 EPtot = -245381.3585 BOND = 1418.8694 ANGLE = 3670.8438 DIHED = 5387.1398 1-4 NB = 1781.6415 1-4 EEL = 24298.8588 VDWAALS = 29879.8215 EELEC = -311818.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 279603.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195526.9232 EKtot = 50099.4781 EPtot = -245626.4013 BOND = 1370.0369 ANGLE = 3693.8917 DIHED = 5396.6443 1-4 NB = 1765.6852 1-4 EEL = 24329.2431 VDWAALS = 30194.6176 EELEC = -312376.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 279604.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195525.7550 EKtot = 49937.9625 EPtot = -245463.7175 BOND = 1412.8529 ANGLE = 3675.8348 DIHED = 5383.9961 1-4 NB = 1782.9106 1-4 EEL = 24414.4028 VDWAALS = 29967.8666 EELEC = -312101.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 279605.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195526.8122 EKtot = 49949.9238 EPtot = -245476.7360 BOND = 1403.9192 ANGLE = 3747.8764 DIHED = 5358.8982 1-4 NB = 1767.7678 1-4 EEL = 24331.0496 VDWAALS = 29881.7789 EELEC = -311968.0261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 279606.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195527.4832 EKtot = 50032.9892 EPtot = -245560.4724 BOND = 1407.1358 ANGLE = 3620.2076 DIHED = 5397.3173 1-4 NB = 1782.4236 1-4 EEL = 24359.7157 VDWAALS = 29692.1198 EELEC = -311819.3921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 279607.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195525.7790 EKtot = 49907.4582 EPtot = -245433.2372 BOND = 1381.5941 ANGLE = 3678.0221 DIHED = 5390.0156 1-4 NB = 1798.4741 1-4 EEL = 24358.1160 VDWAALS = 29956.6941 EELEC = -311996.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 279608.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195526.6558 EKtot = 50097.1802 EPtot = -245623.8361 BOND = 1433.2198 ANGLE = 3678.7885 DIHED = 5356.4390 1-4 NB = 1760.4783 1-4 EEL = 24372.5452 VDWAALS = 29809.9734 EELEC = -312035.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 279609.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195526.2965 EKtot = 49709.0351 EPtot = -245235.3315 BOND = 1427.6214 ANGLE = 3683.3306 DIHED = 5440.3726 1-4 NB = 1763.5027 1-4 EEL = 24391.3861 VDWAALS = 30026.4770 EELEC = -311968.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 279610.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195527.7691 EKtot = 49988.2542 EPtot = -245516.0233 BOND = 1380.4580 ANGLE = 3707.8796 DIHED = 5438.2248 1-4 NB = 1728.7568 1-4 EEL = 24346.6778 VDWAALS = 30124.8918 EELEC = -312242.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 279611.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195527.5361 EKtot = 50181.4879 EPtot = -245709.0240 BOND = 1410.5121 ANGLE = 3623.2430 DIHED = 5398.3071 1-4 NB = 1765.5959 1-4 EEL = 24377.5329 VDWAALS = 29819.3069 EELEC = -312103.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 279612.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195526.1680 EKtot = 49823.3635 EPtot = -245349.5316 BOND = 1403.6769 ANGLE = 3682.2681 DIHED = 5428.2591 1-4 NB = 1816.9461 1-4 EEL = 24389.0900 VDWAALS = 29710.5993 EELEC = -311780.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 279613.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195525.7302 EKtot = 49804.6562 EPtot = -245330.3864 BOND = 1380.5987 ANGLE = 3679.6717 DIHED = 5412.0725 1-4 NB = 1803.5842 1-4 EEL = 24421.8507 VDWAALS = 29789.1253 EELEC = -311817.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 279614.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195525.8811 EKtot = 49881.5132 EPtot = -245407.3944 BOND = 1368.7010 ANGLE = 3752.0495 DIHED = 5452.9139 1-4 NB = 1798.2206 1-4 EEL = 24374.3191 VDWAALS = 29813.2863 EELEC = -311966.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 279615.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195526.6858 EKtot = 49878.3771 EPtot = -245405.0629 BOND = 1421.2929 ANGLE = 3748.0818 DIHED = 5414.9525 1-4 NB = 1786.9990 1-4 EEL = 24305.4103 VDWAALS = 29525.7817 EELEC = -311607.5812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 279616.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195526.6365 EKtot = 49896.4116 EPtot = -245423.0481 BOND = 1407.7883 ANGLE = 3718.4507 DIHED = 5451.2006 1-4 NB = 1735.9571 1-4 EEL = 24317.4614 VDWAALS = 29452.4305 EELEC = -311506.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 279617.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195526.9073 EKtot = 49926.9151 EPtot = -245453.8224 BOND = 1377.7349 ANGLE = 3700.8734 DIHED = 5388.2657 1-4 NB = 1800.0744 1-4 EEL = 24342.6947 VDWAALS = 30073.6322 EELEC = -312137.0977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 279618.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195528.6578 EKtot = 49799.8838 EPtot = -245328.5416 BOND = 1352.5577 ANGLE = 3658.3464 DIHED = 5394.8503 1-4 NB = 1785.9541 1-4 EEL = 24341.0152 VDWAALS = 29924.5350 EELEC = -311785.8002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 279619.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195525.8993 EKtot = 49923.9905 EPtot = -245449.8898 BOND = 1378.5448 ANGLE = 3670.4641 DIHED = 5409.5987 1-4 NB = 1767.1315 1-4 EEL = 24399.6650 VDWAALS = 29867.2940 EELEC = -311942.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 279620.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195527.5337 EKtot = 49967.2221 EPtot = -245494.7559 BOND = 1370.6083 ANGLE = 3665.5184 DIHED = 5368.8662 1-4 NB = 1802.2330 1-4 EEL = 24396.7315 VDWAALS = 30233.7888 EELEC = -312332.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 279621.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195526.3646 EKtot = 50035.4726 EPtot = -245561.8372 BOND = 1361.4029 ANGLE = 3751.2802 DIHED = 5366.7702 1-4 NB = 1772.3376 1-4 EEL = 24358.7576 VDWAALS = 29699.3658 EELEC = -311871.7515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 279622.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195526.6834 EKtot = 49811.9428 EPtot = -245338.6262 BOND = 1344.7472 ANGLE = 3683.0616 DIHED = 5396.4353 1-4 NB = 1755.2168 1-4 EEL = 24315.4510 VDWAALS = 29924.4601 EELEC = -311757.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 279623.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195527.5705 EKtot = 49856.0788 EPtot = -245383.6493 BOND = 1375.5429 ANGLE = 3623.7016 DIHED = 5375.8046 1-4 NB = 1792.9079 1-4 EEL = 24365.0624 VDWAALS = 30137.0716 EELEC = -312053.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 279624.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195526.6279 EKtot = 49899.1759 EPtot = -245425.8038 BOND = 1440.0692 ANGLE = 3734.4009 DIHED = 5429.8872 1-4 NB = 1774.4599 1-4 EEL = 24282.3250 VDWAALS = 30081.1295 EELEC = -312168.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 279625.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195526.4032 EKtot = 49875.0609 EPtot = -245401.4640 BOND = 1427.5709 ANGLE = 3760.2688 DIHED = 5371.6512 1-4 NB = 1764.4209 1-4 EEL = 24381.4469 VDWAALS = 30080.4177 EELEC = -312187.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 279626.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195526.7636 EKtot = 50038.2103 EPtot = -245564.9740 BOND = 1413.0864 ANGLE = 3708.6341 DIHED = 5348.9285 1-4 NB = 1757.1114 1-4 EEL = 24388.3953 VDWAALS = 30038.0317 EELEC = -312219.1614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 279627.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195527.0498 EKtot = 49960.2085 EPtot = -245487.2583 BOND = 1329.6023 ANGLE = 3786.5717 DIHED = 5418.5273 1-4 NB = 1782.1888 1-4 EEL = 24313.1808 VDWAALS = 29797.2881 EELEC = -311914.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 279628.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195526.5859 EKtot = 49821.3744 EPtot = -245347.9603 BOND = 1429.7909 ANGLE = 3712.6007 DIHED = 5383.7542 1-4 NB = 1767.7507 1-4 EEL = 24338.4051 VDWAALS = 29997.6576 EELEC = -311977.9195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 279629.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195526.7302 EKtot = 49804.4285 EPtot = -245331.1587 BOND = 1358.9075 ANGLE = 3724.0942 DIHED = 5392.4935 1-4 NB = 1803.0462 1-4 EEL = 24394.5245 VDWAALS = 30039.5112 EELEC = -312043.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 279630.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195527.9552 EKtot = 50055.1009 EPtot = -245583.0561 BOND = 1380.9427 ANGLE = 3728.7217 DIHED = 5439.4941 1-4 NB = 1764.7535 1-4 EEL = 24337.7328 VDWAALS = 29861.9970 EELEC = -312096.6979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 279631.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -195526.1440 EKtot = 49591.6723 EPtot = -245117.8163 BOND = 1395.7354 ANGLE = 3738.7123 DIHED = 5426.2832 1-4 NB = 1762.0817 1-4 EEL = 24308.4874 VDWAALS = 29520.6878 EELEC = -311269.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 279632.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195526.7849 EKtot = 49853.2787 EPtot = -245380.0636 BOND = 1405.6428 ANGLE = 3730.4764 DIHED = 5406.4212 1-4 NB = 1783.9902 1-4 EEL = 24324.8382 VDWAALS = 29609.6821 EELEC = -311641.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 279633.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195524.9086 EKtot = 50079.9176 EPtot = -245604.8262 BOND = 1408.7117 ANGLE = 3722.0349 DIHED = 5418.1438 1-4 NB = 1795.0429 1-4 EEL = 24435.2991 VDWAALS = 29834.0781 EELEC = -312218.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 279634.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195525.4490 EKtot = 49901.3634 EPtot = -245426.8124 BOND = 1409.4045 ANGLE = 3773.2460 DIHED = 5397.7768 1-4 NB = 1758.6240 1-4 EEL = 24306.8393 VDWAALS = 30125.6609 EELEC = -312198.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 279635.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195527.4325 EKtot = 49870.5534 EPtot = -245397.9858 BOND = 1386.9444 ANGLE = 3723.9342 DIHED = 5403.7101 1-4 NB = 1785.2133 1-4 EEL = 24312.8283 VDWAALS = 29987.9072 EELEC = -311998.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 279636.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195525.1642 EKtot = 49928.9487 EPtot = -245454.1129 BOND = 1433.4109 ANGLE = 3761.4820 DIHED = 5406.0992 1-4 NB = 1777.6338 1-4 EEL = 24371.8350 VDWAALS = 30057.2066 EELEC = -312261.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 279637.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195525.7129 EKtot = 49902.8365 EPtot = -245428.5494 BOND = 1370.8738 ANGLE = 3773.7077 DIHED = 5363.9686 1-4 NB = 1775.0654 1-4 EEL = 24394.9005 VDWAALS = 29736.1913 EELEC = -311843.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 279638.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195526.1849 EKtot = 49977.8301 EPtot = -245504.0151 BOND = 1383.3877 ANGLE = 3741.0695 DIHED = 5389.8187 1-4 NB = 1809.7412 1-4 EEL = 24439.2526 VDWAALS = 29956.5398 EELEC = -312223.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 279639.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -195524.5252 EKtot = 49554.2229 EPtot = -245078.7481 BOND = 1382.8919 ANGLE = 3776.4966 DIHED = 5407.1545 1-4 NB = 1793.8107 1-4 EEL = 24441.1167 VDWAALS = 29838.6159 EELEC = -311718.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 279640.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195525.4808 EKtot = 49856.4883 EPtot = -245381.9692 BOND = 1409.7058 ANGLE = 3790.0578 DIHED = 5383.1246 1-4 NB = 1783.8677 1-4 EEL = 24425.0482 VDWAALS = 29808.0045 EELEC = -311981.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 279641.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195526.4649 EKtot = 49768.5533 EPtot = -245295.0182 BOND = 1419.1548 ANGLE = 3748.5089 DIHED = 5431.7879 1-4 NB = 1780.7094 1-4 EEL = 24350.3621 VDWAALS = 29838.2496 EELEC = -311863.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 279642.000 TEMP(K) = 304.23 PRESS = 0.0 Etot = -195526.6018 EKtot = 50166.8049 EPtot = -245693.4067 BOND = 1461.7125 ANGLE = 3730.9386 DIHED = 5417.5366 1-4 NB = 1766.8031 1-4 EEL = 24291.1641 VDWAALS = 29635.2232 EELEC = -311996.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 279643.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195527.8721 EKtot = 50119.3955 EPtot = -245647.2676 BOND = 1368.6060 ANGLE = 3738.2726 DIHED = 5356.4506 1-4 NB = 1772.0795 1-4 EEL = 24368.9202 VDWAALS = 29980.2025 EELEC = -312231.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 279644.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195528.0343 EKtot = 50105.4878 EPtot = -245633.5221 BOND = 1411.6175 ANGLE = 3715.8337 DIHED = 5347.2729 1-4 NB = 1775.6038 1-4 EEL = 24362.7131 VDWAALS = 29686.8605 EELEC = -311933.4235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 279645.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195525.8951 EKtot = 49913.9236 EPtot = -245439.8187 BOND = 1423.5814 ANGLE = 3703.9398 DIHED = 5423.7947 1-4 NB = 1742.4575 1-4 EEL = 24322.3222 VDWAALS = 29621.1572 EELEC = -311677.0715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 279646.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195525.0339 EKtot = 49861.1708 EPtot = -245386.2048 BOND = 1438.4724 ANGLE = 3803.5614 DIHED = 5361.4982 1-4 NB = 1747.2630 1-4 EEL = 24357.5069 VDWAALS = 29718.9184 EELEC = -311813.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 279647.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195525.8865 EKtot = 49809.2779 EPtot = -245335.1644 BOND = 1440.3318 ANGLE = 3729.0751 DIHED = 5388.5774 1-4 NB = 1783.2996 1-4 EEL = 24315.0662 VDWAALS = 30245.1142 EELEC = -312236.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 279648.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195527.6234 EKtot = 50014.1537 EPtot = -245541.7772 BOND = 1370.6892 ANGLE = 3791.5439 DIHED = 5397.4569 1-4 NB = 1758.0044 1-4 EEL = 24353.9499 VDWAALS = 30077.3504 EELEC = -312290.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 279649.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195526.1111 EKtot = 49936.0059 EPtot = -245462.1170 BOND = 1381.1238 ANGLE = 3744.1421 DIHED = 5367.6330 1-4 NB = 1786.2734 1-4 EEL = 24326.2464 VDWAALS = 30110.1422 EELEC = -312177.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 279650.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195526.6227 EKtot = 49922.4249 EPtot = -245449.0476 BOND = 1421.0061 ANGLE = 3649.6132 DIHED = 5370.6398 1-4 NB = 1778.8742 1-4 EEL = 24398.1508 VDWAALS = 29749.7158 EELEC = -311817.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 279651.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195525.1444 EKtot = 49731.7144 EPtot = -245256.8587 BOND = 1408.3859 ANGLE = 3755.9395 DIHED = 5392.9686 1-4 NB = 1774.5289 1-4 EEL = 24383.1924 VDWAALS = 29565.4701 EELEC = -311537.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 279652.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195525.7917 EKtot = 49884.4955 EPtot = -245410.2872 BOND = 1384.5826 ANGLE = 3838.9788 DIHED = 5402.5475 1-4 NB = 1779.5668 1-4 EEL = 24364.3969 VDWAALS = 29998.7855 EELEC = -312179.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 279653.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -195525.5586 EKtot = 49658.9999 EPtot = -245184.5585 BOND = 1395.3540 ANGLE = 3812.8380 DIHED = 5410.9806 1-4 NB = 1754.2461 1-4 EEL = 24390.7686 VDWAALS = 29916.3532 EELEC = -311865.0990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 279654.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195528.5769 EKtot = 50069.4235 EPtot = -245598.0004 BOND = 1401.1975 ANGLE = 3646.2911 DIHED = 5378.4236 1-4 NB = 1794.7123 1-4 EEL = 24323.4640 VDWAALS = 30104.6249 EELEC = -312246.7137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 279655.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195526.6465 EKtot = 49958.8928 EPtot = -245485.5393 BOND = 1420.5531 ANGLE = 3784.5157 DIHED = 5404.2495 1-4 NB = 1796.7162 1-4 EEL = 24332.6085 VDWAALS = 29702.9030 EELEC = -311927.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 279656.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195526.5238 EKtot = 49945.0392 EPtot = -245471.5630 BOND = 1365.6631 ANGLE = 3687.2473 DIHED = 5431.8732 1-4 NB = 1783.0133 1-4 EEL = 24358.1741 VDWAALS = 30098.5044 EELEC = -312196.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 279657.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195525.9974 EKtot = 49693.9260 EPtot = -245219.9234 BOND = 1431.1284 ANGLE = 3819.5585 DIHED = 5405.0514 1-4 NB = 1765.2723 1-4 EEL = 24274.0690 VDWAALS = 30087.1807 EELEC = -312002.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 279658.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195527.1001 EKtot = 49930.8635 EPtot = -245457.9636 BOND = 1409.4425 ANGLE = 3754.8163 DIHED = 5395.2266 1-4 NB = 1795.4191 1-4 EEL = 24435.1437 VDWAALS = 29583.0888 EELEC = -311831.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 279659.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195527.7286 EKtot = 49955.1133 EPtot = -245482.8419 BOND = 1393.8464 ANGLE = 3737.6010 DIHED = 5407.4655 1-4 NB = 1746.8972 1-4 EEL = 24348.9518 VDWAALS = 29947.7727 EELEC = -312065.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 279660.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195527.2039 EKtot = 49733.5726 EPtot = -245260.7766 BOND = 1357.6182 ANGLE = 3743.8307 DIHED = 5468.3565 1-4 NB = 1786.4361 1-4 EEL = 24395.5921 VDWAALS = 29537.7711 EELEC = -311550.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 279661.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -195527.0730 EKtot = 50132.4118 EPtot = -245659.4848 BOND = 1423.9807 ANGLE = 3726.4224 DIHED = 5391.2941 1-4 NB = 1761.1364 1-4 EEL = 24360.1105 VDWAALS = 30276.6441 EELEC = -312599.0730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 279662.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195525.8524 EKtot = 49839.3426 EPtot = -245365.1951 BOND = 1396.5735 ANGLE = 3832.6053 DIHED = 5392.5026 1-4 NB = 1794.0625 1-4 EEL = 24369.5494 VDWAALS = 30033.4688 EELEC = -312183.9571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 279663.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195525.6212 EKtot = 49819.2982 EPtot = -245344.9194 BOND = 1372.2246 ANGLE = 3681.5993 DIHED = 5438.0554 1-4 NB = 1823.6332 1-4 EEL = 24462.1499 VDWAALS = 29825.9821 EELEC = -311948.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 279664.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195525.3860 EKtot = 49989.9890 EPtot = -245515.3750 BOND = 1428.5403 ANGLE = 3705.5782 DIHED = 5412.5596 1-4 NB = 1799.8116 1-4 EEL = 24317.5660 VDWAALS = 29665.0350 EELEC = -311844.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 279665.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195525.6720 EKtot = 49810.5673 EPtot = -245336.2393 BOND = 1432.2260 ANGLE = 3712.6237 DIHED = 5410.3495 1-4 NB = 1777.0140 1-4 EEL = 24365.5427 VDWAALS = 29594.8114 EELEC = -311628.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 279666.000 TEMP(K) = 305.03 PRESS = 0.0 Etot = -195526.8378 EKtot = 50297.9328 EPtot = -245824.7705 BOND = 1394.3194 ANGLE = 3712.8053 DIHED = 5451.0159 1-4 NB = 1769.4463 1-4 EEL = 24375.7340 VDWAALS = 29983.1788 EELEC = -312511.2702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 279667.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195527.0399 EKtot = 49811.4646 EPtot = -245338.5045 BOND = 1389.2733 ANGLE = 3722.8784 DIHED = 5403.6662 1-4 NB = 1782.9420 1-4 EEL = 24401.4327 VDWAALS = 29780.5635 EELEC = -311819.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 279668.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195524.3631 EKtot = 49716.5251 EPtot = -245240.8883 BOND = 1401.9255 ANGLE = 3729.2691 DIHED = 5385.2966 1-4 NB = 1771.3765 1-4 EEL = 24410.2133 VDWAALS = 29482.3261 EELEC = -311421.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 279669.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195525.2735 EKtot = 50081.1477 EPtot = -245606.4212 BOND = 1453.6861 ANGLE = 3664.0193 DIHED = 5411.4026 1-4 NB = 1765.4730 1-4 EEL = 24426.9871 VDWAALS = 30256.8207 EELEC = -312584.8101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 279670.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195526.9374 EKtot = 49640.0048 EPtot = -245166.9422 BOND = 1415.4337 ANGLE = 3740.8008 DIHED = 5428.4293 1-4 NB = 1782.9112 1-4 EEL = 24338.2592 VDWAALS = 29942.6792 EELEC = -311815.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 279671.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195526.6715 EKtot = 49783.3898 EPtot = -245310.0613 BOND = 1390.9585 ANGLE = 3717.9838 DIHED = 5368.1369 1-4 NB = 1827.3188 1-4 EEL = 24416.4096 VDWAALS = 29844.0695 EELEC = -311874.9384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 279672.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195524.9900 EKtot = 49891.6187 EPtot = -245416.6087 BOND = 1439.3988 ANGLE = 3672.2901 DIHED = 5362.8412 1-4 NB = 1795.0015 1-4 EEL = 24426.6683 VDWAALS = 29825.5584 EELEC = -311938.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 279673.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195525.1321 EKtot = 49990.4746 EPtot = -245515.6066 BOND = 1394.3254 ANGLE = 3755.4765 DIHED = 5413.0567 1-4 NB = 1794.9667 1-4 EEL = 24358.9522 VDWAALS = 30092.2583 EELEC = -312324.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 279674.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195526.7464 EKtot = 50164.4722 EPtot = -245691.2187 BOND = 1368.6122 ANGLE = 3778.8815 DIHED = 5399.4450 1-4 NB = 1792.5419 1-4 EEL = 24398.6532 VDWAALS = 29882.0401 EELEC = -312311.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 279675.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195524.5034 EKtot = 49731.1474 EPtot = -245255.6508 BOND = 1406.5042 ANGLE = 3671.0164 DIHED = 5376.1184 1-4 NB = 1801.5754 1-4 EEL = 24383.0402 VDWAALS = 30179.3918 EELEC = -312073.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 279676.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195526.6421 EKtot = 49939.9759 EPtot = -245466.6180 BOND = 1373.6156 ANGLE = 3686.9836 DIHED = 5384.3525 1-4 NB = 1771.8396 1-4 EEL = 24428.0595 VDWAALS = 29925.8208 EELEC = -312037.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 279677.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195525.2452 EKtot = 49795.6531 EPtot = -245320.8984 BOND = 1443.0598 ANGLE = 3761.9797 DIHED = 5434.1522 1-4 NB = 1757.8577 1-4 EEL = 24369.2741 VDWAALS = 30025.4395 EELEC = -312112.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 279678.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195527.0861 EKtot = 49800.7128 EPtot = -245327.7989 BOND = 1356.3188 ANGLE = 3703.4397 DIHED = 5400.8831 1-4 NB = 1808.6234 1-4 EEL = 24395.9698 VDWAALS = 29277.0421 EELEC = -311270.0759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 279679.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195526.5649 EKtot = 49821.2596 EPtot = -245347.8245 BOND = 1369.6278 ANGLE = 3719.1963 DIHED = 5386.8768 1-4 NB = 1774.6890 1-4 EEL = 24397.5686 VDWAALS = 29797.5420 EELEC = -311793.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 279680.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195524.7055 EKtot = 49826.7368 EPtot = -245351.4423 BOND = 1420.4483 ANGLE = 3698.8986 DIHED = 5377.5003 1-4 NB = 1798.2752 1-4 EEL = 24446.9516 VDWAALS = 29737.1088 EELEC = -311830.6250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 279681.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195526.0282 EKtot = 50020.9768 EPtot = -245547.0050 BOND = 1384.4263 ANGLE = 3636.5367 DIHED = 5447.5639 1-4 NB = 1787.3596 1-4 EEL = 24421.8820 VDWAALS = 29830.1483 EELEC = -312054.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 279682.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195525.0109 EKtot = 49836.8088 EPtot = -245361.8197 BOND = 1400.3957 ANGLE = 3642.6051 DIHED = 5387.1278 1-4 NB = 1785.9777 1-4 EEL = 24392.7569 VDWAALS = 29991.8535 EELEC = -311962.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 279683.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195526.7935 EKtot = 49933.1103 EPtot = -245459.9038 BOND = 1393.4626 ANGLE = 3662.3070 DIHED = 5415.0352 1-4 NB = 1789.2731 1-4 EEL = 24467.3024 VDWAALS = 29902.6875 EELEC = -312089.9717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 279684.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195525.5882 EKtot = 49727.4426 EPtot = -245253.0308 BOND = 1442.8313 ANGLE = 3756.3631 DIHED = 5392.6214 1-4 NB = 1767.5384 1-4 EEL = 24381.0634 VDWAALS = 29850.7621 EELEC = -311844.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 279685.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195528.0141 EKtot = 50044.1004 EPtot = -245572.1145 BOND = 1340.9653 ANGLE = 3663.0944 DIHED = 5438.0137 1-4 NB = 1793.1063 1-4 EEL = 24405.4299 VDWAALS = 29863.5376 EELEC = -312076.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 279686.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195526.5920 EKtot = 49972.0041 EPtot = -245498.5961 BOND = 1367.1292 ANGLE = 3645.6862 DIHED = 5357.9805 1-4 NB = 1774.9163 1-4 EEL = 24416.6890 VDWAALS = 29827.9357 EELEC = -311888.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 279687.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195526.1397 EKtot = 50136.9258 EPtot = -245663.0655 BOND = 1397.7243 ANGLE = 3686.2278 DIHED = 5389.9684 1-4 NB = 1789.6767 1-4 EEL = 24431.5232 VDWAALS = 29773.1215 EELEC = -312131.3074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 279688.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195526.0113 EKtot = 49920.0799 EPtot = -245446.0911 BOND = 1381.7310 ANGLE = 3687.1889 DIHED = 5423.3339 1-4 NB = 1823.7227 1-4 EEL = 24427.7525 VDWAALS = 29676.5717 EELEC = -311866.3919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 279689.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195526.4008 EKtot = 49816.5835 EPtot = -245342.9843 BOND = 1425.3642 ANGLE = 3674.4929 DIHED = 5382.6595 1-4 NB = 1780.4443 1-4 EEL = 24341.6452 VDWAALS = 29623.0120 EELEC = -311570.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 279690.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195527.3852 EKtot = 49994.8666 EPtot = -245522.2518 BOND = 1400.9348 ANGLE = 3628.9661 DIHED = 5398.3995 1-4 NB = 1754.9133 1-4 EEL = 24308.5793 VDWAALS = 30077.1105 EELEC = -312091.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 279691.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195528.3226 EKtot = 50132.8943 EPtot = -245661.2169 BOND = 1390.5043 ANGLE = 3624.4552 DIHED = 5386.7217 1-4 NB = 1788.8878 1-4 EEL = 24367.1241 VDWAALS = 30096.4448 EELEC = -312315.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 279692.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195527.0263 EKtot = 49840.7458 EPtot = -245367.7721 BOND = 1345.3997 ANGLE = 3718.0675 DIHED = 5422.1043 1-4 NB = 1780.6155 1-4 EEL = 24372.6655 VDWAALS = 30040.8195 EELEC = -312047.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 279693.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195525.5557 EKtot = 49906.0800 EPtot = -245431.6357 BOND = 1373.4462 ANGLE = 3793.2811 DIHED = 5424.8365 1-4 NB = 1780.3305 1-4 EEL = 24340.3017 VDWAALS = 29708.6026 EELEC = -311852.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 279694.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195525.7006 EKtot = 49837.4781 EPtot = -245363.1788 BOND = 1377.6235 ANGLE = 3738.1227 DIHED = 5371.2397 1-4 NB = 1779.8182 1-4 EEL = 24309.6089 VDWAALS = 30066.8309 EELEC = -312006.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 279695.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195525.2279 EKtot = 49998.0632 EPtot = -245523.2911 BOND = 1366.4874 ANGLE = 3761.8510 DIHED = 5373.5137 1-4 NB = 1795.3868 1-4 EEL = 24413.6943 VDWAALS = 29831.7720 EELEC = -312065.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 279696.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195526.2493 EKtot = 50017.1891 EPtot = -245543.4384 BOND = 1436.0888 ANGLE = 3742.9353 DIHED = 5425.1361 1-4 NB = 1777.3148 1-4 EEL = 24363.8975 VDWAALS = 29909.0413 EELEC = -312197.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 279697.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195526.2357 EKtot = 49850.5557 EPtot = -245376.7914 BOND = 1419.0883 ANGLE = 3743.8911 DIHED = 5415.9456 1-4 NB = 1787.3014 1-4 EEL = 24369.6912 VDWAALS = 29960.6662 EELEC = -312073.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 279698.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195526.2648 EKtot = 49877.9462 EPtot = -245404.2110 BOND = 1429.1825 ANGLE = 3730.3560 DIHED = 5362.8625 1-4 NB = 1795.8123 1-4 EEL = 24397.0869 VDWAALS = 29990.2237 EELEC = -312109.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 279699.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195526.8449 EKtot = 49873.9944 EPtot = -245400.8393 BOND = 1384.0773 ANGLE = 3683.0853 DIHED = 5371.0472 1-4 NB = 1802.8384 1-4 EEL = 24402.5387 VDWAALS = 29756.4693 EELEC = -311800.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 279700.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195525.6914 EKtot = 50015.9732 EPtot = -245541.6646 BOND = 1370.3941 ANGLE = 3704.1274 DIHED = 5405.9181 1-4 NB = 1804.9463 1-4 EEL = 24410.5041 VDWAALS = 30126.4036 EELEC = -312363.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 279701.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195527.2090 EKtot = 49782.3678 EPtot = -245309.5768 BOND = 1365.7089 ANGLE = 3740.3477 DIHED = 5447.4758 1-4 NB = 1813.9453 1-4 EEL = 24375.9857 VDWAALS = 29842.2861 EELEC = -311895.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 279702.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -195527.1765 EKtot = 50194.2926 EPtot = -245721.4691 BOND = 1383.5203 ANGLE = 3692.3937 DIHED = 5409.9473 1-4 NB = 1780.5076 1-4 EEL = 24364.2410 VDWAALS = 29782.0537 EELEC = -312134.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 279703.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -195526.5354 EKtot = 50183.2750 EPtot = -245709.8104 BOND = 1437.0822 ANGLE = 3741.3954 DIHED = 5352.5495 1-4 NB = 1771.3443 1-4 EEL = 24423.4160 VDWAALS = 30015.0414 EELEC = -312450.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 279704.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195526.6009 EKtot = 49768.3545 EPtot = -245294.9554 BOND = 1384.3677 ANGLE = 3742.1620 DIHED = 5374.6106 1-4 NB = 1799.8858 1-4 EEL = 24389.3673 VDWAALS = 30006.2435 EELEC = -311991.5923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 279705.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195526.4297 EKtot = 49980.9966 EPtot = -245507.4263 BOND = 1455.2689 ANGLE = 3682.2528 DIHED = 5393.8843 1-4 NB = 1783.0765 1-4 EEL = 24403.7021 VDWAALS = 29918.1040 EELEC = -312143.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 279706.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195525.9699 EKtot = 49780.3318 EPtot = -245306.3018 BOND = 1373.4150 ANGLE = 3738.6008 DIHED = 5406.7969 1-4 NB = 1810.2220 1-4 EEL = 24448.6828 VDWAALS = 29692.7044 EELEC = -311776.7237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 279707.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195526.7887 EKtot = 49760.7186 EPtot = -245287.5073 BOND = 1370.2417 ANGLE = 3773.4502 DIHED = 5399.4511 1-4 NB = 1805.0759 1-4 EEL = 24415.9994 VDWAALS = 29364.9411 EELEC = -311416.6667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 279708.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195526.5458 EKtot = 49736.9788 EPtot = -245263.5247 BOND = 1394.1189 ANGLE = 3799.5945 DIHED = 5414.3891 1-4 NB = 1784.5334 1-4 EEL = 24366.7128 VDWAALS = 29754.4165 EELEC = -311777.2900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 279709.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195525.8886 EKtot = 50142.3918 EPtot = -245668.2804 BOND = 1425.3770 ANGLE = 3724.9544 DIHED = 5409.6416 1-4 NB = 1796.5144 1-4 EEL = 24357.1807 VDWAALS = 30136.4556 EELEC = -312518.4041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 279710.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195527.1949 EKtot = 50101.4184 EPtot = -245628.6133 BOND = 1417.2170 ANGLE = 3753.9060 DIHED = 5375.5550 1-4 NB = 1753.7266 1-4 EEL = 24374.5510 VDWAALS = 30092.6721 EELEC = -312396.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 279711.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195527.5946 EKtot = 49940.9232 EPtot = -245468.5178 BOND = 1372.3171 ANGLE = 3763.9599 DIHED = 5404.2690 1-4 NB = 1792.6655 1-4 EEL = 24411.7649 VDWAALS = 30115.8305 EELEC = -312329.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 279712.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195527.7523 EKtot = 49967.7139 EPtot = -245495.4662 BOND = 1388.3548 ANGLE = 3754.0932 DIHED = 5364.0538 1-4 NB = 1787.4080 1-4 EEL = 24377.0315 VDWAALS = 29457.7102 EELEC = -311624.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 279713.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195527.0556 EKtot = 49893.0927 EPtot = -245420.1483 BOND = 1332.6988 ANGLE = 3769.3820 DIHED = 5388.9224 1-4 NB = 1809.1839 1-4 EEL = 24357.5186 VDWAALS = 30296.9563 EELEC = -312374.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 279714.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195526.8673 EKtot = 49916.4336 EPtot = -245443.3009 BOND = 1384.4669 ANGLE = 3718.8604 DIHED = 5365.3166 1-4 NB = 1777.3690 1-4 EEL = 24410.2692 VDWAALS = 29997.7581 EELEC = -312097.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 279715.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195526.5734 EKtot = 49840.0910 EPtot = -245366.6644 BOND = 1398.8360 ANGLE = 3640.9356 DIHED = 5401.6253 1-4 NB = 1769.4825 1-4 EEL = 24350.7163 VDWAALS = 29811.1762 EELEC = -311739.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 279716.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195528.6402 EKtot = 49914.4734 EPtot = -245443.1136 BOND = 1374.0724 ANGLE = 3661.7308 DIHED = 5377.9411 1-4 NB = 1780.8453 1-4 EEL = 24371.7859 VDWAALS = 30040.5637 EELEC = -312050.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 279717.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195527.1204 EKtot = 50035.0079 EPtot = -245562.1283 BOND = 1351.6279 ANGLE = 3708.2440 DIHED = 5372.8221 1-4 NB = 1795.2380 1-4 EEL = 24472.5847 VDWAALS = 29821.8751 EELEC = -312084.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 279718.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195527.9620 EKtot = 50133.8503 EPtot = -245661.8123 BOND = 1349.4814 ANGLE = 3709.8266 DIHED = 5368.7677 1-4 NB = 1786.7313 1-4 EEL = 24401.8033 VDWAALS = 29913.3819 EELEC = -312191.8044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 279719.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195527.6766 EKtot = 49759.1092 EPtot = -245286.7858 BOND = 1408.7359 ANGLE = 3662.2145 DIHED = 5308.7980 1-4 NB = 1802.9419 1-4 EEL = 24335.8840 VDWAALS = 30074.0905 EELEC = -311879.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 279720.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195525.4714 EKtot = 49842.6459 EPtot = -245368.1173 BOND = 1427.8352 ANGLE = 3759.1483 DIHED = 5402.2089 1-4 NB = 1775.1441 1-4 EEL = 24313.4372 VDWAALS = 30466.2133 EELEC = -312512.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 279721.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195526.2833 EKtot = 49964.2245 EPtot = -245490.5078 BOND = 1421.5238 ANGLE = 3649.6136 DIHED = 5358.5592 1-4 NB = 1776.6122 1-4 EEL = 24349.3738 VDWAALS = 29394.4524 EELEC = -311440.6428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 279722.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195524.8276 EKtot = 49701.2289 EPtot = -245226.0565 BOND = 1410.7165 ANGLE = 3710.1896 DIHED = 5393.6654 1-4 NB = 1794.5849 1-4 EEL = 24382.3270 VDWAALS = 30038.1090 EELEC = -311955.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 279723.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195525.6269 EKtot = 49963.8737 EPtot = -245489.5006 BOND = 1437.4652 ANGLE = 3743.5028 DIHED = 5377.9511 1-4 NB = 1763.3694 1-4 EEL = 24395.7577 VDWAALS = 29766.8635 EELEC = -311974.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 279724.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195525.4480 EKtot = 49935.7987 EPtot = -245461.2467 BOND = 1429.4313 ANGLE = 3704.5649 DIHED = 5389.8933 1-4 NB = 1791.3485 1-4 EEL = 24370.4050 VDWAALS = 29903.2010 EELEC = -312050.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 279725.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195526.5565 EKtot = 50004.9541 EPtot = -245531.5106 BOND = 1423.7658 ANGLE = 3679.0856 DIHED = 5403.5127 1-4 NB = 1805.7851 1-4 EEL = 24381.3353 VDWAALS = 29870.1929 EELEC = -312095.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 279726.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195526.5620 EKtot = 49887.4611 EPtot = -245414.0232 BOND = 1376.2968 ANGLE = 3849.4336 DIHED = 5397.8139 1-4 NB = 1731.8045 1-4 EEL = 24297.6055 VDWAALS = 29872.6451 EELEC = -311939.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 279727.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195527.0778 EKtot = 49878.2318 EPtot = -245405.3096 BOND = 1363.6343 ANGLE = 3710.1362 DIHED = 5399.9403 1-4 NB = 1786.1778 1-4 EEL = 24387.2584 VDWAALS = 29764.8115 EELEC = -311817.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 279728.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195526.4831 EKtot = 49732.9388 EPtot = -245259.4218 BOND = 1388.7303 ANGLE = 3783.2165 DIHED = 5405.7038 1-4 NB = 1752.5362 1-4 EEL = 24313.7894 VDWAALS = 30092.6796 EELEC = -311996.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 279729.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195526.1664 EKtot = 49938.2688 EPtot = -245464.4352 BOND = 1441.7840 ANGLE = 3675.7824 DIHED = 5391.2850 1-4 NB = 1772.2780 1-4 EEL = 24364.6798 VDWAALS = 29804.5760 EELEC = -311914.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 279730.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195526.5516 EKtot = 49723.9125 EPtot = -245250.4640 BOND = 1418.6380 ANGLE = 3761.4069 DIHED = 5390.5842 1-4 NB = 1788.4078 1-4 EEL = 24334.3099 VDWAALS = 30016.7838 EELEC = -311960.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 279731.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -195525.5195 EKtot = 49559.1759 EPtot = -245084.6954 BOND = 1465.3163 ANGLE = 3784.7205 DIHED = 5377.6891 1-4 NB = 1788.3393 1-4 EEL = 24357.2524 VDWAALS = 29879.2381 EELEC = -311737.2511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 279732.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195527.0172 EKtot = 49879.1640 EPtot = -245406.1812 BOND = 1405.0544 ANGLE = 3654.8204 DIHED = 5387.1769 1-4 NB = 1770.2112 1-4 EEL = 24372.2523 VDWAALS = 29881.3432 EELEC = -311877.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 279733.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195526.2267 EKtot = 49706.1858 EPtot = -245232.4125 BOND = 1447.9385 ANGLE = 3676.8500 DIHED = 5403.3534 1-4 NB = 1780.8125 1-4 EEL = 24392.0301 VDWAALS = 29629.5449 EELEC = -311562.9419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 279734.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195529.0399 EKtot = 49991.1599 EPtot = -245520.1997 BOND = 1378.5159 ANGLE = 3746.8585 DIHED = 5414.0612 1-4 NB = 1788.0533 1-4 EEL = 24359.0840 VDWAALS = 29772.0606 EELEC = -311978.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 279735.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195527.2001 EKtot = 49847.6618 EPtot = -245374.8619 BOND = 1418.7288 ANGLE = 3683.7601 DIHED = 5394.9485 1-4 NB = 1783.7026 1-4 EEL = 24355.9539 VDWAALS = 30020.7838 EELEC = -312032.7396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 279736.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195526.8436 EKtot = 49989.7949 EPtot = -245516.6385 BOND = 1429.5303 ANGLE = 3724.9260 DIHED = 5321.4722 1-4 NB = 1764.3438 1-4 EEL = 24390.4416 VDWAALS = 30487.6167 EELEC = -312634.9690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 279737.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195525.8172 EKtot = 49718.8168 EPtot = -245244.6340 BOND = 1391.4955 ANGLE = 3791.2471 DIHED = 5395.9482 1-4 NB = 1772.9167 1-4 EEL = 24302.8989 VDWAALS = 29345.6204 EELEC = -311244.7608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 279738.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195526.4972 EKtot = 49842.9570 EPtot = -245369.4542 BOND = 1415.9470 ANGLE = 3779.6652 DIHED = 5414.5312 1-4 NB = 1779.3962 1-4 EEL = 24362.9909 VDWAALS = 29897.2371 EELEC = -312019.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 279739.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195527.5034 EKtot = 50026.3492 EPtot = -245553.8526 BOND = 1344.5090 ANGLE = 3689.8321 DIHED = 5347.3957 1-4 NB = 1803.0132 1-4 EEL = 24426.2438 VDWAALS = 29825.8813 EELEC = -311990.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 279740.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195527.2505 EKtot = 49975.0627 EPtot = -245502.3132 BOND = 1342.5797 ANGLE = 3715.0756 DIHED = 5380.9748 1-4 NB = 1800.0229 1-4 EEL = 24321.7681 VDWAALS = 29664.3352 EELEC = -311727.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 279741.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195526.4172 EKtot = 49826.9332 EPtot = -245353.3503 BOND = 1418.2610 ANGLE = 3783.9051 DIHED = 5344.2909 1-4 NB = 1789.7373 1-4 EEL = 24349.6420 VDWAALS = 29906.8782 EELEC = -311946.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 279742.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195525.4717 EKtot = 49947.2222 EPtot = -245472.6940 BOND = 1433.3806 ANGLE = 3767.1655 DIHED = 5370.8390 1-4 NB = 1778.8243 1-4 EEL = 24335.1606 VDWAALS = 29893.0102 EELEC = -312051.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 279743.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195527.5468 EKtot = 49822.5293 EPtot = -245350.0760 BOND = 1351.8874 ANGLE = 3670.8547 DIHED = 5397.8617 1-4 NB = 1801.3363 1-4 EEL = 24361.3284 VDWAALS = 30014.7780 EELEC = -311948.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 279744.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195527.1335 EKtot = 50084.6001 EPtot = -245611.7335 BOND = 1419.3473 ANGLE = 3688.0411 DIHED = 5418.1266 1-4 NB = 1775.1795 1-4 EEL = 24356.8402 VDWAALS = 30100.8586 EELEC = -312370.1269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 279745.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195526.1445 EKtot = 49827.8320 EPtot = -245353.9765 BOND = 1375.9610 ANGLE = 3792.0027 DIHED = 5420.2103 1-4 NB = 1788.5557 1-4 EEL = 24351.8428 VDWAALS = 30058.5527 EELEC = -312141.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 279746.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195524.9327 EKtot = 49700.4249 EPtot = -245225.3576 BOND = 1411.0490 ANGLE = 3765.2646 DIHED = 5386.2162 1-4 NB = 1798.3247 1-4 EEL = 24338.4179 VDWAALS = 30205.9400 EELEC = -312130.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 279747.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195526.0669 EKtot = 49832.7119 EPtot = -245358.7788 BOND = 1340.0214 ANGLE = 3747.4074 DIHED = 5356.0347 1-4 NB = 1799.9200 1-4 EEL = 24389.8862 VDWAALS = 29785.6909 EELEC = -311777.7394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 279748.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195527.4892 EKtot = 50062.6210 EPtot = -245590.1102 BOND = 1441.2417 ANGLE = 3659.9689 DIHED = 5400.5221 1-4 NB = 1794.3002 1-4 EEL = 24327.3980 VDWAALS = 30042.5179 EELEC = -312256.0590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 279749.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195526.0047 EKtot = 49975.4776 EPtot = -245501.4823 BOND = 1406.6929 ANGLE = 3688.6534 DIHED = 5363.2705 1-4 NB = 1780.0391 1-4 EEL = 24380.8733 VDWAALS = 29676.8806 EELEC = -311797.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 279750.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195528.1532 EKtot = 49897.2036 EPtot = -245425.3568 BOND = 1382.9718 ANGLE = 3696.4512 DIHED = 5380.9508 1-4 NB = 1781.4428 1-4 EEL = 24354.7911 VDWAALS = 29708.7537 EELEC = -311730.7182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 279751.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195527.1324 EKtot = 49821.8140 EPtot = -245348.9463 BOND = 1389.0133 ANGLE = 3682.6825 DIHED = 5392.2073 1-4 NB = 1780.8991 1-4 EEL = 24376.6528 VDWAALS = 29516.0464 EELEC = -311486.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 279752.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195527.1801 EKtot = 49980.0802 EPtot = -245507.2604 BOND = 1367.0112 ANGLE = 3712.3289 DIHED = 5401.3486 1-4 NB = 1793.1807 1-4 EEL = 24392.5493 VDWAALS = 29999.2153 EELEC = -312172.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 279753.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195526.8484 EKtot = 49805.1715 EPtot = -245332.0200 BOND = 1389.3928 ANGLE = 3724.8662 DIHED = 5438.8100 1-4 NB = 1770.4820 1-4 EEL = 24304.4703 VDWAALS = 29381.7894 EELEC = -311341.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 279754.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195526.7407 EKtot = 50156.1219 EPtot = -245682.8626 BOND = 1415.5383 ANGLE = 3698.0582 DIHED = 5408.8349 1-4 NB = 1775.3603 1-4 EEL = 24336.0272 VDWAALS = 29601.1404 EELEC = -311917.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 279755.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195526.6037 EKtot = 50044.7436 EPtot = -245571.3473 BOND = 1368.6114 ANGLE = 3773.9589 DIHED = 5392.6779 1-4 NB = 1781.9473 1-4 EEL = 24421.4194 VDWAALS = 29745.2294 EELEC = -312055.1916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 279756.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195526.8801 EKtot = 49825.2735 EPtot = -245352.1536 BOND = 1395.1862 ANGLE = 3683.2004 DIHED = 5364.8282 1-4 NB = 1797.8669 1-4 EEL = 24328.6008 VDWAALS = 29660.7550 EELEC = -311582.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 279757.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195527.2511 EKtot = 49896.7154 EPtot = -245423.9665 BOND = 1384.7117 ANGLE = 3679.9544 DIHED = 5361.5436 1-4 NB = 1779.8515 1-4 EEL = 24342.7383 VDWAALS = 29779.2445 EELEC = -311752.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 279758.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195526.7139 EKtot = 50171.0489 EPtot = -245697.7628 BOND = 1399.3257 ANGLE = 3663.5822 DIHED = 5356.7271 1-4 NB = 1783.3100 1-4 EEL = 24413.4374 VDWAALS = 29425.7309 EELEC = -311739.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 279759.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195524.3370 EKtot = 49768.0783 EPtot = -245292.4153 BOND = 1363.5640 ANGLE = 3736.2438 DIHED = 5366.1813 1-4 NB = 1786.8378 1-4 EEL = 24445.5477 VDWAALS = 29653.4245 EELEC = -311644.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 279760.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195525.6486 EKtot = 49989.9868 EPtot = -245515.6354 BOND = 1388.0712 ANGLE = 3731.0365 DIHED = 5400.0844 1-4 NB = 1797.5589 1-4 EEL = 24370.9809 VDWAALS = 30105.7820 EELEC = -312309.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 279761.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195528.3393 EKtot = 50125.4886 EPtot = -245653.8279 BOND = 1428.7070 ANGLE = 3617.6066 DIHED = 5416.5763 1-4 NB = 1779.8777 1-4 EEL = 24368.1057 VDWAALS = 30160.0341 EELEC = -312424.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 279762.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195526.3277 EKtot = 49978.5558 EPtot = -245504.8835 BOND = 1346.5797 ANGLE = 3769.0405 DIHED = 5370.2925 1-4 NB = 1765.9869 1-4 EEL = 24391.6079 VDWAALS = 29476.6104 EELEC = -311625.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 279763.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195526.4927 EKtot = 50087.1602 EPtot = -245613.6528 BOND = 1338.5816 ANGLE = 3726.8311 DIHED = 5407.4598 1-4 NB = 1782.9771 1-4 EEL = 24297.8841 VDWAALS = 30075.9539 EELEC = -312243.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 279764.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195527.5512 EKtot = 49980.5770 EPtot = -245508.1282 BOND = 1324.6102 ANGLE = 3702.9623 DIHED = 5384.9665 1-4 NB = 1797.5572 1-4 EEL = 24375.6357 VDWAALS = 29675.0432 EELEC = -311768.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 279765.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195525.9463 EKtot = 50056.1336 EPtot = -245582.0799 BOND = 1315.1592 ANGLE = 3740.0527 DIHED = 5417.9523 1-4 NB = 1805.9260 1-4 EEL = 24400.2488 VDWAALS = 29506.6298 EELEC = -311768.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 279766.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195525.0584 EKtot = 49856.4278 EPtot = -245381.4862 BOND = 1425.3512 ANGLE = 3781.8391 DIHED = 5407.7563 1-4 NB = 1801.2249 1-4 EEL = 24363.5111 VDWAALS = 30289.2473 EELEC = -312450.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 279767.000 TEMP(K) = 304.89 PRESS = 0.0 Etot = -195525.7040 EKtot = 50275.0972 EPtot = -245800.8012 BOND = 1405.4440 ANGLE = 3794.0650 DIHED = 5405.1027 1-4 NB = 1774.4036 1-4 EEL = 24336.6295 VDWAALS = 29837.0858 EELEC = -312353.5318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 279768.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195527.0381 EKtot = 49906.3412 EPtot = -245433.3793 BOND = 1373.2615 ANGLE = 3726.0135 DIHED = 5364.4792 1-4 NB = 1787.4653 1-4 EEL = 24346.8115 VDWAALS = 29677.8787 EELEC = -311709.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 279769.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195526.8317 EKtot = 50181.9820 EPtot = -245708.8137 BOND = 1346.8538 ANGLE = 3678.2865 DIHED = 5362.7182 1-4 NB = 1792.0134 1-4 EEL = 24404.4323 VDWAALS = 29819.2784 EELEC = -312112.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 279770.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195525.1342 EKtot = 49974.4616 EPtot = -245499.5958 BOND = 1415.3172 ANGLE = 3752.8265 DIHED = 5376.4480 1-4 NB = 1781.1191 1-4 EEL = 24377.5812 VDWAALS = 30178.9465 EELEC = -312381.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 279771.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195526.8402 EKtot = 49992.5163 EPtot = -245519.3565 BOND = 1395.1349 ANGLE = 3719.0359 DIHED = 5373.9949 1-4 NB = 1778.1633 1-4 EEL = 24307.6091 VDWAALS = 29736.2922 EELEC = -311829.5868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 279772.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195527.8114 EKtot = 49791.0765 EPtot = -245318.8878 BOND = 1391.3916 ANGLE = 3771.0558 DIHED = 5429.4005 1-4 NB = 1795.9525 1-4 EEL = 24322.8034 VDWAALS = 30133.4403 EELEC = -312162.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 279773.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195527.0272 EKtot = 49848.3326 EPtot = -245375.3598 BOND = 1374.8351 ANGLE = 3747.1368 DIHED = 5419.5482 1-4 NB = 1779.9075 1-4 EEL = 24376.3992 VDWAALS = 29764.3725 EELEC = -311837.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 279774.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195527.6893 EKtot = 49790.5674 EPtot = -245318.2567 BOND = 1355.7259 ANGLE = 3720.6975 DIHED = 5353.6953 1-4 NB = 1826.3003 1-4 EEL = 24390.4214 VDWAALS = 29831.2235 EELEC = -311796.3206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 279775.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195527.0376 EKtot = 49805.9661 EPtot = -245333.0037 BOND = 1380.5274 ANGLE = 3706.7717 DIHED = 5382.5776 1-4 NB = 1797.2095 1-4 EEL = 24449.4403 VDWAALS = 30256.1173 EELEC = -312305.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 279776.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195527.4249 EKtot = 49763.5024 EPtot = -245290.9274 BOND = 1382.2846 ANGLE = 3717.0319 DIHED = 5425.7908 1-4 NB = 1781.4630 1-4 EEL = 24395.8237 VDWAALS = 29957.4285 EELEC = -311950.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 279777.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195524.4452 EKtot = 49852.5857 EPtot = -245377.0309 BOND = 1328.3362 ANGLE = 3753.7900 DIHED = 5423.3365 1-4 NB = 1799.9232 1-4 EEL = 24393.9197 VDWAALS = 29899.4640 EELEC = -311975.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 279778.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195527.4126 EKtot = 49935.7813 EPtot = -245463.1939 BOND = 1395.4838 ANGLE = 3635.4099 DIHED = 5343.4591 1-4 NB = 1794.5571 1-4 EEL = 24351.4012 VDWAALS = 29589.6380 EELEC = -311573.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 279779.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195527.8464 EKtot = 50072.1234 EPtot = -245599.9698 BOND = 1357.7200 ANGLE = 3647.8431 DIHED = 5372.5644 1-4 NB = 1780.8023 1-4 EEL = 24325.1753 VDWAALS = 29699.6346 EELEC = -311783.7094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 279780.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195528.2244 EKtot = 50085.4756 EPtot = -245613.7001 BOND = 1374.6092 ANGLE = 3701.6574 DIHED = 5381.4667 1-4 NB = 1765.9349 1-4 EEL = 24363.5337 VDWAALS = 29829.1628 EELEC = -312030.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 279781.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195525.9994 EKtot = 50023.4984 EPtot = -245549.4978 BOND = 1435.3787 ANGLE = 3677.8855 DIHED = 5353.5574 1-4 NB = 1775.7780 1-4 EEL = 24346.3246 VDWAALS = 29761.4396 EELEC = -311899.8615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 279782.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195527.4219 EKtot = 49936.9936 EPtot = -245464.4155 BOND = 1358.5364 ANGLE = 3636.5171 DIHED = 5407.8920 1-4 NB = 1790.4536 1-4 EEL = 24451.6685 VDWAALS = 29557.1603 EELEC = -311666.6435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 279783.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195526.3813 EKtot = 49791.6678 EPtot = -245318.0492 BOND = 1396.4036 ANGLE = 3709.0932 DIHED = 5393.0271 1-4 NB = 1775.9060 1-4 EEL = 24429.6650 VDWAALS = 29876.0105 EELEC = -311898.1546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 279784.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -195526.7572 EKtot = 50169.5445 EPtot = -245696.3017 BOND = 1365.4707 ANGLE = 3686.9110 DIHED = 5398.8551 1-4 NB = 1766.4859 1-4 EEL = 24341.2847 VDWAALS = 29691.0988 EELEC = -311946.4078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 279785.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195526.2413 EKtot = 50127.7985 EPtot = -245654.0398 BOND = 1377.0691 ANGLE = 3709.9938 DIHED = 5389.1920 1-4 NB = 1805.6830 1-4 EEL = 24426.7449 VDWAALS = 29601.8089 EELEC = -311964.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 279786.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195526.6386 EKtot = 49801.9082 EPtot = -245328.5468 BOND = 1397.1363 ANGLE = 3739.4460 DIHED = 5356.1288 1-4 NB = 1774.2721 1-4 EEL = 24380.9956 VDWAALS = 29516.3622 EELEC = -311492.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 279787.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195527.6684 EKtot = 49895.5637 EPtot = -245423.2321 BOND = 1400.1402 ANGLE = 3676.1084 DIHED = 5375.7019 1-4 NB = 1795.5449 1-4 EEL = 24318.4283 VDWAALS = 29494.3500 EELEC = -311483.5057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 279788.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195527.1747 EKtot = 50114.5471 EPtot = -245641.7218 BOND = 1410.3360 ANGLE = 3712.8299 DIHED = 5408.3618 1-4 NB = 1773.3851 1-4 EEL = 24362.8373 VDWAALS = 29977.7497 EELEC = -312287.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 279789.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195526.4328 EKtot = 50025.0507 EPtot = -245551.4835 BOND = 1426.0315 ANGLE = 3699.0617 DIHED = 5366.8962 1-4 NB = 1789.4060 1-4 EEL = 24359.0831 VDWAALS = 30079.4306 EELEC = -312271.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 279790.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195526.2313 EKtot = 50025.7872 EPtot = -245552.0186 BOND = 1348.2068 ANGLE = 3761.7407 DIHED = 5409.3425 1-4 NB = 1811.0653 1-4 EEL = 24414.5794 VDWAALS = 29465.6373 EELEC = -311762.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 279791.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195526.9623 EKtot = 50065.5412 EPtot = -245592.5035 BOND = 1375.8487 ANGLE = 3739.7327 DIHED = 5405.8906 1-4 NB = 1781.4186 1-4 EEL = 24437.7033 VDWAALS = 29950.7535 EELEC = -312283.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 279792.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195525.4586 EKtot = 49897.1692 EPtot = -245422.6278 BOND = 1417.7825 ANGLE = 3665.6224 DIHED = 5390.1481 1-4 NB = 1761.0993 1-4 EEL = 24376.7225 VDWAALS = 29912.8131 EELEC = -311946.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 279793.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195525.1604 EKtot = 49769.7730 EPtot = -245294.9334 BOND = 1410.7989 ANGLE = 3672.1623 DIHED = 5406.4402 1-4 NB = 1808.3107 1-4 EEL = 24526.8200 VDWAALS = 29838.3787 EELEC = -311957.8442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 279794.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195525.8768 EKtot = 49910.7630 EPtot = -245436.6398 BOND = 1375.0108 ANGLE = 3657.3552 DIHED = 5425.6869 1-4 NB = 1794.1276 1-4 EEL = 24376.2492 VDWAALS = 29944.7354 EELEC = -312009.8049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 279795.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195524.8481 EKtot = 49662.7674 EPtot = -245187.6155 BOND = 1391.3193 ANGLE = 3744.1868 DIHED = 5397.7272 1-4 NB = 1747.1204 1-4 EEL = 24339.3519 VDWAALS = 29663.3695 EELEC = -311470.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 279796.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195527.2242 EKtot = 50063.3272 EPtot = -245590.5514 BOND = 1395.1555 ANGLE = 3611.0663 DIHED = 5397.9087 1-4 NB = 1797.1406 1-4 EEL = 24413.7750 VDWAALS = 29568.3962 EELEC = -311773.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 279797.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195526.0171 EKtot = 49852.6935 EPtot = -245378.7106 BOND = 1374.9960 ANGLE = 3734.8281 DIHED = 5421.2796 1-4 NB = 1741.5891 1-4 EEL = 24408.7514 VDWAALS = 30210.9707 EELEC = -312271.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 279798.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195526.3076 EKtot = 50075.3246 EPtot = -245601.6322 BOND = 1377.5258 ANGLE = 3672.9224 DIHED = 5371.9801 1-4 NB = 1756.7608 1-4 EEL = 24360.0832 VDWAALS = 30009.5101 EELEC = -312150.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 279799.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195526.5816 EKtot = 49729.4492 EPtot = -245256.0309 BOND = 1333.5760 ANGLE = 3662.2311 DIHED = 5398.4893 1-4 NB = 1785.6815 1-4 EEL = 24410.5199 VDWAALS = 29877.6630 EELEC = -311724.1918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 279800.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195524.6807 EKtot = 49836.3979 EPtot = -245361.0785 BOND = 1433.1964 ANGLE = 3754.6217 DIHED = 5361.2026 1-4 NB = 1771.1298 1-4 EEL = 24375.8359 VDWAALS = 29494.6829 EELEC = -311551.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 279801.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195526.1419 EKtot = 49809.8223 EPtot = -245335.9642 BOND = 1395.4366 ANGLE = 3678.1061 DIHED = 5417.8334 1-4 NB = 1781.7506 1-4 EEL = 24460.4388 VDWAALS = 29874.2894 EELEC = -311943.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 279802.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195526.6432 EKtot = 49814.8034 EPtot = -245341.4466 BOND = 1414.7613 ANGLE = 3739.8673 DIHED = 5380.7119 1-4 NB = 1762.6451 1-4 EEL = 24358.3919 VDWAALS = 29920.0870 EELEC = -311917.9112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 279803.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195525.5580 EKtot = 50034.3896 EPtot = -245559.9476 BOND = 1438.6947 ANGLE = 3685.1045 DIHED = 5404.7057 1-4 NB = 1775.9465 1-4 EEL = 24363.1757 VDWAALS = 30059.2543 EELEC = -312286.8289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 279804.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195526.1402 EKtot = 49974.8322 EPtot = -245500.9724 BOND = 1374.0626 ANGLE = 3733.7072 DIHED = 5362.2535 1-4 NB = 1788.1140 1-4 EEL = 24389.7856 VDWAALS = 29723.7925 EELEC = -311872.6877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 279805.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195526.7434 EKtot = 49960.5614 EPtot = -245487.3048 BOND = 1405.8674 ANGLE = 3716.3133 DIHED = 5406.0149 1-4 NB = 1764.2082 1-4 EEL = 24369.6760 VDWAALS = 29539.8186 EELEC = -311689.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 279806.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195526.1932 EKtot = 50092.2121 EPtot = -245618.4053 BOND = 1360.5876 ANGLE = 3668.4524 DIHED = 5399.7417 1-4 NB = 1782.7370 1-4 EEL = 24394.8910 VDWAALS = 30067.3795 EELEC = -312292.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 279807.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195526.4620 EKtot = 49767.6382 EPtot = -245294.1002 BOND = 1350.2885 ANGLE = 3741.4889 DIHED = 5398.2325 1-4 NB = 1809.9336 1-4 EEL = 24412.3856 VDWAALS = 29854.9622 EELEC = -311861.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 279808.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195527.6768 EKtot = 50005.2217 EPtot = -245532.8985 BOND = 1387.3755 ANGLE = 3666.5570 DIHED = 5349.1929 1-4 NB = 1802.6754 1-4 EEL = 24328.9205 VDWAALS = 29667.9377 EELEC = -311735.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 279809.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195525.2894 EKtot = 49910.9304 EPtot = -245436.2197 BOND = 1358.4477 ANGLE = 3670.7308 DIHED = 5387.8940 1-4 NB = 1797.9820 1-4 EEL = 24405.3203 VDWAALS = 29744.3813 EELEC = -311800.9757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 279810.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195526.1961 EKtot = 49842.7654 EPtot = -245368.9615 BOND = 1375.4202 ANGLE = 3722.9278 DIHED = 5396.4855 1-4 NB = 1791.0223 1-4 EEL = 24401.8513 VDWAALS = 30159.3623 EELEC = -312216.0308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 279811.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195526.7832 EKtot = 50040.0928 EPtot = -245566.8759 BOND = 1341.2316 ANGLE = 3732.1153 DIHED = 5396.9166 1-4 NB = 1796.5388 1-4 EEL = 24432.8777 VDWAALS = 29773.3218 EELEC = -312039.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 279812.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195527.4191 EKtot = 49993.3515 EPtot = -245520.7707 BOND = 1408.5077 ANGLE = 3679.2756 DIHED = 5389.0783 1-4 NB = 1767.8103 1-4 EEL = 24390.5212 VDWAALS = 30095.9844 EELEC = -312251.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 279813.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195526.1263 EKtot = 49844.7679 EPtot = -245370.8942 BOND = 1418.1638 ANGLE = 3723.0239 DIHED = 5353.7949 1-4 NB = 1787.2598 1-4 EEL = 24420.4338 VDWAALS = 30311.4409 EELEC = -312385.0114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 279814.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -195525.5324 EKtot = 49626.0141 EPtot = -245151.5466 BOND = 1400.6698 ANGLE = 3750.5687 DIHED = 5343.5383 1-4 NB = 1788.3466 1-4 EEL = 24406.2204 VDWAALS = 29608.6897 EELEC = -311449.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 279815.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195527.3414 EKtot = 49972.8851 EPtot = -245500.2264 BOND = 1378.0118 ANGLE = 3695.7926 DIHED = 5403.2422 1-4 NB = 1785.7048 1-4 EEL = 24361.4839 VDWAALS = 30128.0523 EELEC = -312252.5141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 279816.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195526.9256 EKtot = 49909.9797 EPtot = -245436.9053 BOND = 1388.5294 ANGLE = 3734.9595 DIHED = 5377.0497 1-4 NB = 1797.7960 1-4 EEL = 24327.2615 VDWAALS = 29976.5552 EELEC = -312039.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 279817.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195525.9474 EKtot = 49785.0982 EPtot = -245311.0456 BOND = 1397.7408 ANGLE = 3748.2404 DIHED = 5386.1115 1-4 NB = 1801.2834 1-4 EEL = 24339.6641 VDWAALS = 30022.7621 EELEC = -312006.8479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 279818.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195526.0983 EKtot = 49865.8190 EPtot = -245391.9173 BOND = 1403.9785 ANGLE = 3679.7445 DIHED = 5357.9950 1-4 NB = 1793.0598 1-4 EEL = 24406.0426 VDWAALS = 29810.4795 EELEC = -311843.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 279819.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195524.5820 EKtot = 49730.3765 EPtot = -245254.9585 BOND = 1380.7622 ANGLE = 3752.0640 DIHED = 5373.5471 1-4 NB = 1785.9480 1-4 EEL = 24380.6616 VDWAALS = 29538.5126 EELEC = -311466.4539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 279820.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195526.2577 EKtot = 50024.0986 EPtot = -245550.3563 BOND = 1408.6544 ANGLE = 3668.4944 DIHED = 5425.9533 1-4 NB = 1787.9408 1-4 EEL = 24468.5234 VDWAALS = 29905.5910 EELEC = -312215.5137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 279821.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195526.3172 EKtot = 50003.3473 EPtot = -245529.6645 BOND = 1393.2286 ANGLE = 3671.6584 DIHED = 5372.5325 1-4 NB = 1798.0546 1-4 EEL = 24414.1711 VDWAALS = 29765.5153 EELEC = -311944.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 279822.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195525.5956 EKtot = 50040.0120 EPtot = -245565.6077 BOND = 1392.6300 ANGLE = 3733.5863 DIHED = 5405.2671 1-4 NB = 1777.1580 1-4 EEL = 24339.4318 VDWAALS = 29552.7104 EELEC = -311766.3912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 279823.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195526.7429 EKtot = 49949.2458 EPtot = -245475.9887 BOND = 1414.6434 ANGLE = 3688.1552 DIHED = 5375.4119 1-4 NB = 1797.1289 1-4 EEL = 24416.8194 VDWAALS = 30193.8476 EELEC = -312361.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 279824.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -195526.6209 EKtot = 50155.2100 EPtot = -245681.8309 BOND = 1417.4850 ANGLE = 3697.5165 DIHED = 5400.9624 1-4 NB = 1770.0994 1-4 EEL = 24366.3608 VDWAALS = 30348.3462 EELEC = -312682.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 279825.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195526.0189 EKtot = 50043.4997 EPtot = -245569.5186 BOND = 1355.6238 ANGLE = 3713.3746 DIHED = 5401.3793 1-4 NB = 1780.0852 1-4 EEL = 24427.9415 VDWAALS = 29826.2568 EELEC = -312074.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 279826.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195523.9511 EKtot = 49813.3614 EPtot = -245337.3125 BOND = 1443.2285 ANGLE = 3771.7640 DIHED = 5409.6182 1-4 NB = 1762.9059 1-4 EEL = 24333.0276 VDWAALS = 29736.8016 EELEC = -311794.6582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 279827.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195526.0427 EKtot = 49978.8210 EPtot = -245504.8637 BOND = 1407.0416 ANGLE = 3746.3062 DIHED = 5406.7997 1-4 NB = 1768.0447 1-4 EEL = 24329.9587 VDWAALS = 30151.8224 EELEC = -312314.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 279828.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195524.7794 EKtot = 49896.0137 EPtot = -245420.7931 BOND = 1426.9299 ANGLE = 3710.9947 DIHED = 5373.1122 1-4 NB = 1778.2680 1-4 EEL = 24336.3951 VDWAALS = 30242.3370 EELEC = -312288.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 279829.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195525.8782 EKtot = 50015.9218 EPtot = -245541.8000 BOND = 1406.1411 ANGLE = 3756.1674 DIHED = 5405.7154 1-4 NB = 1783.0322 1-4 EEL = 24329.0530 VDWAALS = 29918.0562 EELEC = -312139.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 279830.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195526.4390 EKtot = 50083.3772 EPtot = -245609.8162 BOND = 1366.9592 ANGLE = 3763.6351 DIHED = 5381.9095 1-4 NB = 1775.0856 1-4 EEL = 24442.8128 VDWAALS = 29627.2651 EELEC = -311967.4836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 279831.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -195527.9840 EKtot = 50183.7177 EPtot = -245711.7016 BOND = 1384.9770 ANGLE = 3719.8466 DIHED = 5410.0940 1-4 NB = 1778.7953 1-4 EEL = 24404.5246 VDWAALS = 30428.4402 EELEC = -312838.3793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 279832.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -195526.8728 EKtot = 50169.1892 EPtot = -245696.0620 BOND = 1437.4039 ANGLE = 3717.9082 DIHED = 5353.4653 1-4 NB = 1791.3838 1-4 EEL = 24382.6862 VDWAALS = 30005.1043 EELEC = -312384.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 279833.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195526.0183 EKtot = 49981.4766 EPtot = -245507.4949 BOND = 1364.4797 ANGLE = 3745.0896 DIHED = 5384.8777 1-4 NB = 1786.0601 1-4 EEL = 24426.8295 VDWAALS = 29771.7305 EELEC = -311986.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 279834.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195524.7723 EKtot = 49803.1097 EPtot = -245327.8820 BOND = 1460.2915 ANGLE = 3709.8242 DIHED = 5382.6194 1-4 NB = 1773.0540 1-4 EEL = 24370.3794 VDWAALS = 29965.9641 EELEC = -311990.0146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 279835.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195526.5324 EKtot = 49730.2184 EPtot = -245256.7508 BOND = 1454.8282 ANGLE = 3728.0793 DIHED = 5348.7873 1-4 NB = 1780.4080 1-4 EEL = 24376.8385 VDWAALS = 30353.4968 EELEC = -312299.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 279836.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195526.3831 EKtot = 49801.2448 EPtot = -245327.6279 BOND = 1403.1301 ANGLE = 3744.0165 DIHED = 5377.8178 1-4 NB = 1816.8431 1-4 EEL = 24373.3379 VDWAALS = 30071.6773 EELEC = -312114.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 279837.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195526.0551 EKtot = 49955.0451 EPtot = -245481.1002 BOND = 1393.1401 ANGLE = 3734.7048 DIHED = 5379.4797 1-4 NB = 1791.8793 1-4 EEL = 24402.3843 VDWAALS = 30009.9264 EELEC = -312192.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 279838.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195526.1692 EKtot = 50040.2910 EPtot = -245566.4602 BOND = 1405.0592 ANGLE = 3717.9195 DIHED = 5376.8453 1-4 NB = 1755.2110 1-4 EEL = 24355.4083 VDWAALS = 29693.9955 EELEC = -311870.8989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 279839.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195527.6352 EKtot = 49901.6988 EPtot = -245429.3340 BOND = 1341.9543 ANGLE = 3745.6363 DIHED = 5372.1568 1-4 NB = 1818.2610 1-4 EEL = 24393.1590 VDWAALS = 29615.7857 EELEC = -311716.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 279840.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195525.6792 EKtot = 49920.3153 EPtot = -245445.9944 BOND = 1459.0666 ANGLE = 3705.9916 DIHED = 5378.0623 1-4 NB = 1785.4193 1-4 EEL = 24354.9068 VDWAALS = 30160.9091 EELEC = -312290.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 279841.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195525.5826 EKtot = 49707.3030 EPtot = -245232.8855 BOND = 1510.2076 ANGLE = 3721.2680 DIHED = 5370.3636 1-4 NB = 1772.8542 1-4 EEL = 24289.5560 VDWAALS = 29584.9854 EELEC = -311482.1203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 279842.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195526.4268 EKtot = 50049.2095 EPtot = -245575.6363 BOND = 1389.8973 ANGLE = 3686.8223 DIHED = 5394.8700 1-4 NB = 1800.8185 1-4 EEL = 24364.5049 VDWAALS = 29766.3824 EELEC = -311978.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 279843.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195525.6562 EKtot = 49795.6127 EPtot = -245321.2689 BOND = 1464.6509 ANGLE = 3694.3058 DIHED = 5381.8876 1-4 NB = 1777.9794 1-4 EEL = 24335.4844 VDWAALS = 29203.6705 EELEC = -311179.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 279844.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195527.2063 EKtot = 49890.4484 EPtot = -245417.6547 BOND = 1393.5572 ANGLE = 3762.7664 DIHED = 5400.0112 1-4 NB = 1808.7915 1-4 EEL = 24335.3028 VDWAALS = 30225.9895 EELEC = -312344.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 279845.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195525.9302 EKtot = 49866.7749 EPtot = -245392.7051 BOND = 1359.0602 ANGLE = 3688.8121 DIHED = 5419.0962 1-4 NB = 1799.7052 1-4 EEL = 24370.5497 VDWAALS = 29654.2530 EELEC = -311684.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 279846.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -195525.3018 EKtot = 49647.5866 EPtot = -245172.8884 BOND = 1398.9713 ANGLE = 3746.5409 DIHED = 5417.8392 1-4 NB = 1781.0829 1-4 EEL = 24339.5709 VDWAALS = 30445.0904 EELEC = -312301.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 279847.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195524.9135 EKtot = 49805.8324 EPtot = -245330.7459 BOND = 1386.3493 ANGLE = 3724.7071 DIHED = 5390.2988 1-4 NB = 1785.7960 1-4 EEL = 24358.3289 VDWAALS = 30040.2512 EELEC = -312016.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 279848.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195526.4775 EKtot = 50065.9489 EPtot = -245592.4264 BOND = 1384.8017 ANGLE = 3691.9513 DIHED = 5383.8517 1-4 NB = 1793.9605 1-4 EEL = 24385.0759 VDWAALS = 29953.5570 EELEC = -312185.6244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 279849.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195525.7886 EKtot = 49913.9076 EPtot = -245439.6962 BOND = 1395.4705 ANGLE = 3702.4909 DIHED = 5382.5194 1-4 NB = 1760.6076 1-4 EEL = 24371.8534 VDWAALS = 29870.6691 EELEC = -311923.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 279850.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195526.6967 EKtot = 49885.6501 EPtot = -245412.3468 BOND = 1364.3604 ANGLE = 3778.2668 DIHED = 5358.3877 1-4 NB = 1779.2726 1-4 EEL = 24399.2594 VDWAALS = 30289.3953 EELEC = -312381.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 279851.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195526.3159 EKtot = 50000.0733 EPtot = -245526.3892 BOND = 1403.6928 ANGLE = 3751.7130 DIHED = 5337.2702 1-4 NB = 1773.0512 1-4 EEL = 24337.9732 VDWAALS = 30012.1113 EELEC = -312142.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 279852.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195526.2092 EKtot = 49901.1271 EPtot = -245427.3363 BOND = 1402.0652 ANGLE = 3760.6543 DIHED = 5358.3864 1-4 NB = 1768.3739 1-4 EEL = 24412.8086 VDWAALS = 29493.1510 EELEC = -311622.7756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 279853.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195526.5061 EKtot = 49943.7965 EPtot = -245470.3026 BOND = 1426.1517 ANGLE = 3771.7467 DIHED = 5379.6896 1-4 NB = 1775.8510 1-4 EEL = 24287.8254 VDWAALS = 29698.2308 EELEC = -311809.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 279854.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195525.0041 EKtot = 49951.1744 EPtot = -245476.1785 BOND = 1414.0100 ANGLE = 3782.6323 DIHED = 5395.6884 1-4 NB = 1764.6056 1-4 EEL = 24388.7971 VDWAALS = 30028.8402 EELEC = -312250.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 279855.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195525.5657 EKtot = 49754.3287 EPtot = -245279.8944 BOND = 1413.2287 ANGLE = 3709.0399 DIHED = 5380.2044 1-4 NB = 1772.3120 1-4 EEL = 24416.1739 VDWAALS = 29742.6111 EELEC = -311713.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 279856.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195526.4459 EKtot = 49930.4926 EPtot = -245456.9385 BOND = 1438.4967 ANGLE = 3683.9488 DIHED = 5405.5621 1-4 NB = 1771.4713 1-4 EEL = 24354.9114 VDWAALS = 29923.4232 EELEC = -312034.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 279857.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195526.0443 EKtot = 49872.6168 EPtot = -245398.6611 BOND = 1351.0565 ANGLE = 3699.7891 DIHED = 5378.4542 1-4 NB = 1780.8306 1-4 EEL = 24349.6784 VDWAALS = 29996.5642 EELEC = -311955.0339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 279858.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195526.9534 EKtot = 50072.9918 EPtot = -245599.9452 BOND = 1437.2206 ANGLE = 3713.0234 DIHED = 5385.2407 1-4 NB = 1792.2622 1-4 EEL = 24383.7646 VDWAALS = 29947.5117 EELEC = -312258.9684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 279859.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195524.1632 EKtot = 49739.9917 EPtot = -245264.1548 BOND = 1427.0492 ANGLE = 3692.2132 DIHED = 5393.0646 1-4 NB = 1772.8511 1-4 EEL = 24411.7350 VDWAALS = 29899.0992 EELEC = -311860.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 279860.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195525.9804 EKtot = 50127.2430 EPtot = -245653.2234 BOND = 1417.2637 ANGLE = 3695.9236 DIHED = 5359.4672 1-4 NB = 1789.1506 1-4 EEL = 24373.0802 VDWAALS = 30121.7126 EELEC = -312409.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 279861.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195525.6083 EKtot = 49714.3131 EPtot = -245239.9214 BOND = 1449.7727 ANGLE = 3690.8454 DIHED = 5396.8100 1-4 NB = 1775.2885 1-4 EEL = 24391.0869 VDWAALS = 30128.5398 EELEC = -312072.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 279862.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195525.1724 EKtot = 49952.9229 EPtot = -245478.0953 BOND = 1409.9040 ANGLE = 3789.8489 DIHED = 5406.5936 1-4 NB = 1767.5413 1-4 EEL = 24348.5996 VDWAALS = 30109.9597 EELEC = -312310.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 279863.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195525.7405 EKtot = 49815.1332 EPtot = -245340.8736 BOND = 1373.6489 ANGLE = 3713.8975 DIHED = 5346.4364 1-4 NB = 1809.4975 1-4 EEL = 24433.9596 VDWAALS = 30122.1978 EELEC = -312140.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 279864.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195526.0253 EKtot = 49821.8689 EPtot = -245347.8942 BOND = 1376.1174 ANGLE = 3732.1520 DIHED = 5397.7448 1-4 NB = 1766.7121 1-4 EEL = 24344.8279 VDWAALS = 29922.4567 EELEC = -311887.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 279865.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195526.9186 EKtot = 49902.5504 EPtot = -245429.4690 BOND = 1360.0102 ANGLE = 3716.2983 DIHED = 5386.5985 1-4 NB = 1760.4252 1-4 EEL = 24368.9023 VDWAALS = 29947.7433 EELEC = -311969.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 279866.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195526.6958 EKtot = 49968.1899 EPtot = -245494.8857 BOND = 1415.1535 ANGLE = 3636.7206 DIHED = 5392.4037 1-4 NB = 1755.8027 1-4 EEL = 24380.6538 VDWAALS = 29641.0403 EELEC = -311716.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 279867.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195526.9154 EKtot = 49989.6595 EPtot = -245516.5749 BOND = 1426.1908 ANGLE = 3679.8228 DIHED = 5384.9181 1-4 NB = 1788.1026 1-4 EEL = 24401.5944 VDWAALS = 29975.9104 EELEC = -312173.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 279868.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195527.5128 EKtot = 50109.2513 EPtot = -245636.7641 BOND = 1387.9943 ANGLE = 3682.3300 DIHED = 5407.1367 1-4 NB = 1740.8676 1-4 EEL = 24358.2695 VDWAALS = 29663.8728 EELEC = -311877.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 279869.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195526.6334 EKtot = 50012.8301 EPtot = -245539.4636 BOND = 1387.4008 ANGLE = 3670.0212 DIHED = 5404.9729 1-4 NB = 1785.4638 1-4 EEL = 24415.8019 VDWAALS = 29988.7923 EELEC = -312191.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 279870.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195527.7558 EKtot = 49882.7763 EPtot = -245410.5321 BOND = 1402.1934 ANGLE = 3730.5525 DIHED = 5370.9633 1-4 NB = 1795.4646 1-4 EEL = 24437.9057 VDWAALS = 29401.1976 EELEC = -311548.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 279871.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195525.5348 EKtot = 49984.5908 EPtot = -245510.1256 BOND = 1468.3684 ANGLE = 3753.1002 DIHED = 5433.4371 1-4 NB = 1744.7371 1-4 EEL = 24413.1825 VDWAALS = 29746.9864 EELEC = -312069.9371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 279872.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195526.5733 EKtot = 49811.2611 EPtot = -245337.8344 BOND = 1425.4227 ANGLE = 3748.6474 DIHED = 5425.7774 1-4 NB = 1801.3004 1-4 EEL = 24419.0302 VDWAALS = 29831.7592 EELEC = -311989.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 279873.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195526.7431 EKtot = 49982.5220 EPtot = -245509.2651 BOND = 1373.4551 ANGLE = 3752.2669 DIHED = 5438.7275 1-4 NB = 1762.4727 1-4 EEL = 24420.2429 VDWAALS = 30038.1578 EELEC = -312294.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 279874.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195526.4596 EKtot = 50138.7581 EPtot = -245665.2177 BOND = 1393.9487 ANGLE = 3654.2737 DIHED = 5444.4693 1-4 NB = 1782.4371 1-4 EEL = 24354.4757 VDWAALS = 29979.7385 EELEC = -312274.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 279875.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195527.1785 EKtot = 50133.0037 EPtot = -245660.1821 BOND = 1388.3914 ANGLE = 3735.3232 DIHED = 5390.1477 1-4 NB = 1761.2803 1-4 EEL = 24387.0379 VDWAALS = 29662.8696 EELEC = -311985.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 279876.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195528.2953 EKtot = 49973.2111 EPtot = -245501.5064 BOND = 1382.2075 ANGLE = 3679.3793 DIHED = 5347.3707 1-4 NB = 1792.0073 1-4 EEL = 24431.8589 VDWAALS = 30072.8053 EELEC = -312207.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 279877.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195525.9152 EKtot = 50121.2529 EPtot = -245647.1681 BOND = 1410.3271 ANGLE = 3674.1998 DIHED = 5350.4405 1-4 NB = 1801.2646 1-4 EEL = 24413.0496 VDWAALS = 29820.5638 EELEC = -312117.0136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 279878.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195526.6293 EKtot = 49968.7264 EPtot = -245495.3558 BOND = 1361.0159 ANGLE = 3746.8308 DIHED = 5447.8020 1-4 NB = 1778.9181 1-4 EEL = 24380.4907 VDWAALS = 29846.2112 EELEC = -312056.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 279879.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195526.1096 EKtot = 50004.8102 EPtot = -245530.9199 BOND = 1447.5297 ANGLE = 3743.0553 DIHED = 5406.6363 1-4 NB = 1756.2530 1-4 EEL = 24325.1355 VDWAALS = 29393.6876 EELEC = -311603.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 279880.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195525.9367 EKtot = 50056.7770 EPtot = -245582.7137 BOND = 1415.3400 ANGLE = 3671.3007 DIHED = 5434.8800 1-4 NB = 1770.8018 1-4 EEL = 24425.0292 VDWAALS = 29957.0881 EELEC = -312257.1535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 279881.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195525.1675 EKtot = 49980.2723 EPtot = -245505.4398 BOND = 1405.1475 ANGLE = 3703.5554 DIHED = 5411.9378 1-4 NB = 1795.9704 1-4 EEL = 24418.2143 VDWAALS = 29953.0087 EELEC = -312193.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 279882.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195526.3846 EKtot = 49961.6505 EPtot = -245488.0352 BOND = 1410.7207 ANGLE = 3699.0844 DIHED = 5408.4863 1-4 NB = 1793.8239 1-4 EEL = 24427.3179 VDWAALS = 29496.9909 EELEC = -311724.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 279883.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195527.5641 EKtot = 49816.0230 EPtot = -245343.5872 BOND = 1399.8325 ANGLE = 3685.9754 DIHED = 5442.1167 1-4 NB = 1776.0928 1-4 EEL = 24349.7603 VDWAALS = 30220.8507 EELEC = -312218.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 279884.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195527.4009 EKtot = 49930.4350 EPtot = -245457.8360 BOND = 1420.7667 ANGLE = 3701.5106 DIHED = 5382.7122 1-4 NB = 1787.7485 1-4 EEL = 24396.7655 VDWAALS = 29755.4572 EELEC = -311902.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 279885.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195526.3876 EKtot = 50063.7517 EPtot = -245590.1393 BOND = 1418.3769 ANGLE = 3759.3982 DIHED = 5354.2745 1-4 NB = 1773.2717 1-4 EEL = 24382.8827 VDWAALS = 30213.5705 EELEC = -312491.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 279886.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195525.4016 EKtot = 50067.4704 EPtot = -245592.8720 BOND = 1375.6980 ANGLE = 3794.8295 DIHED = 5374.8263 1-4 NB = 1740.9256 1-4 EEL = 24315.5522 VDWAALS = 29867.3056 EELEC = -312062.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 279887.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195524.5615 EKtot = 50122.2790 EPtot = -245646.8405 BOND = 1396.0222 ANGLE = 3735.6955 DIHED = 5410.4297 1-4 NB = 1761.2565 1-4 EEL = 24393.9081 VDWAALS = 30162.4984 EELEC = -312506.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 279888.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195526.1281 EKtot = 50040.9517 EPtot = -245567.0798 BOND = 1405.8294 ANGLE = 3650.5045 DIHED = 5386.1728 1-4 NB = 1787.5794 1-4 EEL = 24427.6730 VDWAALS = 29663.5030 EELEC = -311888.3419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 279889.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195524.1484 EKtot = 49967.5576 EPtot = -245491.7061 BOND = 1408.6394 ANGLE = 3704.5117 DIHED = 5388.8913 1-4 NB = 1769.0053 1-4 EEL = 24375.5337 VDWAALS = 29848.5474 EELEC = -311986.8349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 279890.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195525.8405 EKtot = 49793.4693 EPtot = -245319.3098 BOND = 1405.9269 ANGLE = 3722.2277 DIHED = 5380.7444 1-4 NB = 1734.9259 1-4 EEL = 24274.4425 VDWAALS = 29805.9907 EELEC = -311643.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 279891.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195527.1614 EKtot = 49960.6288 EPtot = -245487.7901 BOND = 1370.3485 ANGLE = 3596.4096 DIHED = 5337.5249 1-4 NB = 1782.8626 1-4 EEL = 24407.9773 VDWAALS = 29779.7427 EELEC = -311762.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 279892.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195525.6375 EKtot = 49783.5805 EPtot = -245309.2180 BOND = 1394.6461 ANGLE = 3664.8825 DIHED = 5365.5173 1-4 NB = 1794.1397 1-4 EEL = 24400.7257 VDWAALS = 29869.7348 EELEC = -311798.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 279893.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195524.8687 EKtot = 49804.9761 EPtot = -245329.8448 BOND = 1420.1635 ANGLE = 3697.0188 DIHED = 5372.8023 1-4 NB = 1783.5477 1-4 EEL = 24412.4591 VDWAALS = 29926.8210 EELEC = -311942.6573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 279894.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195526.4911 EKtot = 50119.7204 EPtot = -245646.2115 BOND = 1361.7748 ANGLE = 3658.1946 DIHED = 5392.6706 1-4 NB = 1803.9792 1-4 EEL = 24396.4566 VDWAALS = 29804.9061 EELEC = -312064.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 279895.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195525.9314 EKtot = 50056.5085 EPtot = -245582.4400 BOND = 1420.0243 ANGLE = 3688.9883 DIHED = 5362.7828 1-4 NB = 1797.9447 1-4 EEL = 24367.2014 VDWAALS = 30152.3676 EELEC = -312371.7490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 279896.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195526.3861 EKtot = 49999.2066 EPtot = -245525.5928 BOND = 1385.0261 ANGLE = 3716.0189 DIHED = 5358.2778 1-4 NB = 1807.2280 1-4 EEL = 24349.2752 VDWAALS = 29525.9456 EELEC = -311667.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 279897.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195528.4328 EKtot = 50091.9251 EPtot = -245620.3579 BOND = 1402.7773 ANGLE = 3662.8145 DIHED = 5389.3121 1-4 NB = 1775.3488 1-4 EEL = 24378.1701 VDWAALS = 30041.0114 EELEC = -312269.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 279898.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195526.4866 EKtot = 49980.5634 EPtot = -245507.0501 BOND = 1369.9139 ANGLE = 3606.2020 DIHED = 5392.5035 1-4 NB = 1822.0009 1-4 EEL = 24425.0525 VDWAALS = 29866.0151 EELEC = -311988.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 279899.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195524.9945 EKtot = 50078.5021 EPtot = -245603.4967 BOND = 1406.0998 ANGLE = 3726.5569 DIHED = 5352.5471 1-4 NB = 1791.7419 1-4 EEL = 24383.5600 VDWAALS = 29469.1539 EELEC = -311733.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 279900.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -195526.0533 EKtot = 50145.5911 EPtot = -245671.6445 BOND = 1399.2058 ANGLE = 3721.4474 DIHED = 5377.9512 1-4 NB = 1793.2911 1-4 EEL = 24426.9748 VDWAALS = 29704.0339 EELEC = -312094.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 279901.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -195527.0725 EKtot = 50212.4920 EPtot = -245739.5645 BOND = 1431.3899 ANGLE = 3719.5349 DIHED = 5417.8916 1-4 NB = 1764.1341 1-4 EEL = 24342.0615 VDWAALS = 30082.1228 EELEC = -312496.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 279902.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -195525.6176 EKtot = 49509.3150 EPtot = -245034.9326 BOND = 1435.5185 ANGLE = 3731.3735 DIHED = 5393.3288 1-4 NB = 1776.7258 1-4 EEL = 24334.0560 VDWAALS = 29672.6016 EELEC = -311378.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 279903.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195526.0721 EKtot = 49729.5600 EPtot = -245255.6321 BOND = 1429.4362 ANGLE = 3672.9846 DIHED = 5357.6510 1-4 NB = 1757.7183 1-4 EEL = 24325.3844 VDWAALS = 29654.0117 EELEC = -311452.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 279904.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195526.3601 EKtot = 49915.1142 EPtot = -245441.4743 BOND = 1354.8513 ANGLE = 3725.5294 DIHED = 5371.0159 1-4 NB = 1778.7923 1-4 EEL = 24331.2374 VDWAALS = 30020.3505 EELEC = -312023.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 279905.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -195525.4954 EKtot = 50129.9695 EPtot = -245655.4650 BOND = 1365.6684 ANGLE = 3824.1579 DIHED = 5342.6489 1-4 NB = 1792.4347 1-4 EEL = 24382.5865 VDWAALS = 29962.3879 EELEC = -312325.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 279906.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -195525.6290 EKtot = 49510.7729 EPtot = -245036.4020 BOND = 1363.3536 ANGLE = 3783.6332 DIHED = 5350.6867 1-4 NB = 1794.8345 1-4 EEL = 24432.0781 VDWAALS = 29952.8324 EELEC = -311713.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 279907.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195525.3963 EKtot = 49692.5579 EPtot = -245217.9543 BOND = 1438.5635 ANGLE = 3726.0728 DIHED = 5418.8386 1-4 NB = 1776.4165 1-4 EEL = 24378.6803 VDWAALS = 29875.1718 EELEC = -311831.6977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 279908.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195525.0629 EKtot = 49783.1042 EPtot = -245308.1671 BOND = 1426.1535 ANGLE = 3696.3061 DIHED = 5389.5314 1-4 NB = 1747.5047 1-4 EEL = 24350.9945 VDWAALS = 30094.7991 EELEC = -312013.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 279909.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195525.7242 EKtot = 49922.0792 EPtot = -245447.8034 BOND = 1387.8188 ANGLE = 3756.0124 DIHED = 5399.8684 1-4 NB = 1778.0927 1-4 EEL = 24366.1475 VDWAALS = 29249.8537 EELEC = -311385.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 279910.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195526.3331 EKtot = 49946.0900 EPtot = -245472.4231 BOND = 1393.0470 ANGLE = 3710.7453 DIHED = 5340.1470 1-4 NB = 1782.4769 1-4 EEL = 24410.0993 VDWAALS = 30225.3185 EELEC = -312334.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 279911.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195526.0259 EKtot = 49905.9185 EPtot = -245431.9445 BOND = 1368.2021 ANGLE = 3797.8510 DIHED = 5408.1748 1-4 NB = 1793.8763 1-4 EEL = 24347.5419 VDWAALS = 30274.2193 EELEC = -312421.8099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 279912.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195526.2864 EKtot = 49845.3740 EPtot = -245371.6604 BOND = 1414.6993 ANGLE = 3585.6146 DIHED = 5362.8845 1-4 NB = 1800.0316 1-4 EEL = 24423.3579 VDWAALS = 29841.0534 EELEC = -311799.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 279913.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195526.3877 EKtot = 50102.8524 EPtot = -245629.2401 BOND = 1421.1278 ANGLE = 3762.2774 DIHED = 5400.9416 1-4 NB = 1786.5510 1-4 EEL = 24374.1149 VDWAALS = 29697.9588 EELEC = -312072.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 279914.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195526.3998 EKtot = 49765.9671 EPtot = -245292.3669 BOND = 1401.1518 ANGLE = 3729.0552 DIHED = 5337.8933 1-4 NB = 1768.8552 1-4 EEL = 24351.3592 VDWAALS = 29746.7275 EELEC = -311627.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 279915.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195525.0356 EKtot = 49775.0337 EPtot = -245300.0693 BOND = 1417.1721 ANGLE = 3767.3039 DIHED = 5395.1844 1-4 NB = 1787.7713 1-4 EEL = 24300.7921 VDWAALS = 29992.9602 EELEC = -311961.2532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 279916.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195528.2211 EKtot = 49912.6395 EPtot = -245440.8605 BOND = 1428.3710 ANGLE = 3728.2509 DIHED = 5397.0764 1-4 NB = 1755.5695 1-4 EEL = 24310.1209 VDWAALS = 29782.7719 EELEC = -311843.0211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 279917.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195527.5459 EKtot = 50165.4480 EPtot = -245692.9940 BOND = 1397.0559 ANGLE = 3771.2535 DIHED = 5351.1635 1-4 NB = 1785.2969 1-4 EEL = 24357.1749 VDWAALS = 30211.8406 EELEC = -312566.7793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 279918.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195526.3661 EKtot = 50035.9213 EPtot = -245562.2874 BOND = 1400.7152 ANGLE = 3759.0736 DIHED = 5379.6344 1-4 NB = 1758.8942 1-4 EEL = 24393.0606 VDWAALS = 30124.8660 EELEC = -312378.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 279919.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -195525.3331 EKtot = 49568.6100 EPtot = -245093.9430 BOND = 1448.5691 ANGLE = 3799.8573 DIHED = 5376.9761 1-4 NB = 1788.0546 1-4 EEL = 24323.9173 VDWAALS = 30238.1150 EELEC = -312069.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 279920.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195526.5737 EKtot = 49751.5881 EPtot = -245278.1618 BOND = 1392.1251 ANGLE = 3731.4328 DIHED = 5426.3458 1-4 NB = 1799.9855 1-4 EEL = 24351.2993 VDWAALS = 30428.4625 EELEC = -312407.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 279921.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195525.7722 EKtot = 49850.1839 EPtot = -245375.9561 BOND = 1437.5506 ANGLE = 3710.7888 DIHED = 5351.7277 1-4 NB = 1762.1027 1-4 EEL = 24373.9918 VDWAALS = 29702.7765 EELEC = -311714.8940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 279922.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195527.0890 EKtot = 49889.3635 EPtot = -245416.4525 BOND = 1405.0152 ANGLE = 3651.2380 DIHED = 5397.4141 1-4 NB = 1759.8146 1-4 EEL = 24361.9618 VDWAALS = 29651.3596 EELEC = -311643.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 279923.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195525.3240 EKtot = 50016.3364 EPtot = -245541.6604 BOND = 1375.1303 ANGLE = 3690.1041 DIHED = 5390.0169 1-4 NB = 1784.9523 1-4 EEL = 24368.4466 VDWAALS = 30271.7936 EELEC = -312422.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 279924.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195524.0608 EKtot = 49684.1247 EPtot = -245208.1855 BOND = 1377.0384 ANGLE = 3675.1471 DIHED = 5357.0816 1-4 NB = 1780.5799 1-4 EEL = 24370.2679 VDWAALS = 29810.3864 EELEC = -311578.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 279925.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195524.8586 EKtot = 50014.0656 EPtot = -245538.9242 BOND = 1392.8990 ANGLE = 3635.0982 DIHED = 5386.3421 1-4 NB = 1811.4324 1-4 EEL = 24322.0845 VDWAALS = 29695.2985 EELEC = -311782.0789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 279926.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195526.3258 EKtot = 50098.2819 EPtot = -245624.6076 BOND = 1352.4374 ANGLE = 3686.8223 DIHED = 5380.7951 1-4 NB = 1820.5909 1-4 EEL = 24416.9643 VDWAALS = 29909.3501 EELEC = -312191.5679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 279927.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -195526.9322 EKtot = 50192.6905 EPtot = -245719.6227 BOND = 1344.3079 ANGLE = 3665.0191 DIHED = 5365.6874 1-4 NB = 1769.3302 1-4 EEL = 24334.1997 VDWAALS = 30026.4060 EELEC = -312224.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 279928.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195524.1307 EKtot = 49665.2905 EPtot = -245189.4212 BOND = 1404.3038 ANGLE = 3671.7014 DIHED = 5362.5203 1-4 NB = 1807.5689 1-4 EEL = 24393.1694 VDWAALS = 30121.1666 EELEC = -311949.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 279929.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195526.0597 EKtot = 49965.6710 EPtot = -245491.7306 BOND = 1370.4625 ANGLE = 3695.6630 DIHED = 5385.0621 1-4 NB = 1788.7542 1-4 EEL = 24367.0681 VDWAALS = 29720.1641 EELEC = -311818.9046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 279930.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -195524.3979 EKtot = 49636.1746 EPtot = -245160.5725 BOND = 1362.7469 ANGLE = 3718.7676 DIHED = 5370.9663 1-4 NB = 1787.6360 1-4 EEL = 24423.6610 VDWAALS = 30024.8743 EELEC = -311849.2246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 279931.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195526.8705 EKtot = 49994.6317 EPtot = -245521.5022 BOND = 1392.3278 ANGLE = 3712.3471 DIHED = 5371.0395 1-4 NB = 1752.8568 1-4 EEL = 24391.2402 VDWAALS = 29838.6441 EELEC = -311979.9577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 279932.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195527.9108 EKtot = 49752.8440 EPtot = -245280.7548 BOND = 1413.8274 ANGLE = 3675.9612 DIHED = 5418.9157 1-4 NB = 1753.5584 1-4 EEL = 24344.0155 VDWAALS = 29562.5957 EELEC = -311449.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 279933.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195527.8203 EKtot = 49951.0319 EPtot = -245478.8522 BOND = 1405.3110 ANGLE = 3707.3368 DIHED = 5398.4834 1-4 NB = 1769.2998 1-4 EEL = 24396.9348 VDWAALS = 30034.2483 EELEC = -312190.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 279934.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195525.8998 EKtot = 50093.2003 EPtot = -245619.1001 BOND = 1378.4549 ANGLE = 3724.8690 DIHED = 5403.3386 1-4 NB = 1782.6971 1-4 EEL = 24397.9284 VDWAALS = 30285.7747 EELEC = -312592.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 279935.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195525.9935 EKtot = 49665.7481 EPtot = -245191.7416 BOND = 1419.3382 ANGLE = 3667.9524 DIHED = 5402.7249 1-4 NB = 1785.9120 1-4 EEL = 24409.6505 VDWAALS = 29502.1568 EELEC = -311379.4764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 279936.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195526.3295 EKtot = 49913.3846 EPtot = -245439.7140 BOND = 1429.4757 ANGLE = 3728.3737 DIHED = 5386.6168 1-4 NB = 1791.9559 1-4 EEL = 24424.6385 VDWAALS = 30093.3337 EELEC = -312294.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 279937.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195527.1433 EKtot = 49878.5521 EPtot = -245405.6954 BOND = 1428.2756 ANGLE = 3788.0883 DIHED = 5383.9384 1-4 NB = 1763.1543 1-4 EEL = 24356.6228 VDWAALS = 29423.4599 EELEC = -311549.2348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 279938.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195526.8029 EKtot = 49890.7293 EPtot = -245417.5321 BOND = 1443.5354 ANGLE = 3722.1834 DIHED = 5385.9233 1-4 NB = 1814.8127 1-4 EEL = 24392.5952 VDWAALS = 29803.4937 EELEC = -311980.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 279939.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195525.6891 EKtot = 50027.3241 EPtot = -245553.0132 BOND = 1404.8192 ANGLE = 3668.1343 DIHED = 5384.3251 1-4 NB = 1779.6320 1-4 EEL = 24487.0568 VDWAALS = 29883.4044 EELEC = -312160.3848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 279940.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195526.0972 EKtot = 49728.1606 EPtot = -245254.2578 BOND = 1392.4310 ANGLE = 3713.3216 DIHED = 5371.6058 1-4 NB = 1759.2156 1-4 EEL = 24385.9670 VDWAALS = 29689.0086 EELEC = -311565.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 279941.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195527.2875 EKtot = 49872.6361 EPtot = -245399.9236 BOND = 1446.5651 ANGLE = 3671.0093 DIHED = 5359.6843 1-4 NB = 1789.1764 1-4 EEL = 24352.7816 VDWAALS = 30057.5385 EELEC = -312076.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 279942.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195526.7596 EKtot = 50047.9376 EPtot = -245574.6972 BOND = 1400.0876 ANGLE = 3731.1215 DIHED = 5393.6061 1-4 NB = 1777.4356 1-4 EEL = 24419.4928 VDWAALS = 29705.1273 EELEC = -312001.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 279943.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195526.2987 EKtot = 49966.3900 EPtot = -245492.6887 BOND = 1369.7963 ANGLE = 3767.2094 DIHED = 5414.4872 1-4 NB = 1751.6568 1-4 EEL = 24409.0837 VDWAALS = 29826.3018 EELEC = -312031.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 279944.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -195524.6864 EKtot = 49587.6620 EPtot = -245112.3485 BOND = 1432.0821 ANGLE = 3740.5531 DIHED = 5372.9253 1-4 NB = 1804.3497 1-4 EEL = 24428.8368 VDWAALS = 29681.5483 EELEC = -311572.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 279945.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195526.1609 EKtot = 49791.7283 EPtot = -245317.8892 BOND = 1373.7654 ANGLE = 3733.2928 DIHED = 5381.8978 1-4 NB = 1764.1918 1-4 EEL = 24449.1016 VDWAALS = 29943.1592 EELEC = -311963.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 279946.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195526.5675 EKtot = 49838.1610 EPtot = -245364.7284 BOND = 1375.9511 ANGLE = 3632.4976 DIHED = 5385.6016 1-4 NB = 1796.5220 1-4 EEL = 24453.3811 VDWAALS = 29684.2581 EELEC = -311692.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 279947.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -195526.4635 EKtot = 49618.2446 EPtot = -245144.7080 BOND = 1418.4758 ANGLE = 3744.8006 DIHED = 5369.6198 1-4 NB = 1771.9699 1-4 EEL = 24351.5593 VDWAALS = 29877.2022 EELEC = -311678.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 279948.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195527.6763 EKtot = 50117.6345 EPtot = -245645.3108 BOND = 1408.5918 ANGLE = 3660.5205 DIHED = 5347.4949 1-4 NB = 1773.8294 1-4 EEL = 24366.9211 VDWAALS = 30002.4071 EELEC = -312205.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 279949.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195526.0487 EKtot = 50059.9691 EPtot = -245586.0178 BOND = 1425.6335 ANGLE = 3721.7844 DIHED = 5365.8991 1-4 NB = 1784.5904 1-4 EEL = 24374.7859 VDWAALS = 29857.7501 EELEC = -312116.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 279950.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195526.5775 EKtot = 49932.4713 EPtot = -245459.0489 BOND = 1388.7264 ANGLE = 3816.5956 DIHED = 5377.3277 1-4 NB = 1757.8750 1-4 EEL = 24349.1879 VDWAALS = 29736.4261 EELEC = -311885.1876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 279951.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195526.3186 EKtot = 49811.3791 EPtot = -245337.6976 BOND = 1395.8781 ANGLE = 3747.6344 DIHED = 5453.4738 1-4 NB = 1775.3817 1-4 EEL = 24430.1182 VDWAALS = 29508.5559 EELEC = -311648.7396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 279952.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195526.7936 EKtot = 49994.6896 EPtot = -245521.4833 BOND = 1412.1018 ANGLE = 3719.9188 DIHED = 5364.8203 1-4 NB = 1785.7046 1-4 EEL = 24387.2511 VDWAALS = 29747.3355 EELEC = -311938.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 279953.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195526.7942 EKtot = 49856.5226 EPtot = -245383.3168 BOND = 1432.2076 ANGLE = 3709.6727 DIHED = 5408.0364 1-4 NB = 1787.5894 1-4 EEL = 24425.7836 VDWAALS = 29725.0918 EELEC = -311871.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 279954.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195526.3729 EKtot = 49862.5494 EPtot = -245388.9223 BOND = 1361.2455 ANGLE = 3768.4485 DIHED = 5425.2066 1-4 NB = 1785.8980 1-4 EEL = 24418.3709 VDWAALS = 29417.3281 EELEC = -311565.4198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 279955.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195526.8969 EKtot = 49824.1058 EPtot = -245351.0027 BOND = 1438.1701 ANGLE = 3668.0936 DIHED = 5396.5524 1-4 NB = 1793.4118 1-4 EEL = 24381.5436 VDWAALS = 30274.4491 EELEC = -312303.2233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 279956.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195526.3782 EKtot = 49812.1127 EPtot = -245338.4909 BOND = 1421.8215 ANGLE = 3673.5087 DIHED = 5377.4836 1-4 NB = 1790.1232 1-4 EEL = 24404.0278 VDWAALS = 30064.1351 EELEC = -312069.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 279957.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195526.7788 EKtot = 50004.0602 EPtot = -245530.8390 BOND = 1356.2313 ANGLE = 3784.2887 DIHED = 5339.4309 1-4 NB = 1837.2210 1-4 EEL = 24405.6585 VDWAALS = 29427.6816 EELEC = -311681.3510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 279958.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195526.2512 EKtot = 49774.6366 EPtot = -245300.8878 BOND = 1387.3096 ANGLE = 3776.0526 DIHED = 5401.9968 1-4 NB = 1774.0837 1-4 EEL = 24347.6370 VDWAALS = 30294.1766 EELEC = -312282.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 279959.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195526.7422 EKtot = 49755.3196 EPtot = -245282.0618 BOND = 1416.0931 ANGLE = 3669.1494 DIHED = 5368.7802 1-4 NB = 1798.8298 1-4 EEL = 24367.8404 VDWAALS = 29770.3124 EELEC = -311673.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 279960.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195526.9266 EKtot = 50003.9005 EPtot = -245530.8271 BOND = 1383.3112 ANGLE = 3679.8577 DIHED = 5374.6870 1-4 NB = 1766.6886 1-4 EEL = 24328.3779 VDWAALS = 29840.3101 EELEC = -311904.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 279961.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195527.0054 EKtot = 49871.9552 EPtot = -245398.9606 BOND = 1387.1595 ANGLE = 3654.0319 DIHED = 5329.2355 1-4 NB = 1780.3849 1-4 EEL = 24390.3778 VDWAALS = 29578.3788 EELEC = -311518.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 279962.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195526.3272 EKtot = 49908.3563 EPtot = -245434.6835 BOND = 1363.0116 ANGLE = 3703.4162 DIHED = 5416.6099 1-4 NB = 1755.9539 1-4 EEL = 24385.4959 VDWAALS = 29936.5296 EELEC = -311995.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 279963.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195527.9175 EKtot = 49983.3172 EPtot = -245511.2347 BOND = 1396.2786 ANGLE = 3703.1526 DIHED = 5354.5194 1-4 NB = 1745.0939 1-4 EEL = 24404.3318 VDWAALS = 29763.2815 EELEC = -311877.8926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 279964.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195525.0213 EKtot = 49787.0256 EPtot = -245312.0469 BOND = 1435.5552 ANGLE = 3659.4782 DIHED = 5400.2931 1-4 NB = 1767.3824 1-4 EEL = 24381.7058 VDWAALS = 29982.6813 EELEC = -311939.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 279965.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195525.8945 EKtot = 49773.9770 EPtot = -245299.8715 BOND = 1427.9912 ANGLE = 3761.3885 DIHED = 5359.2568 1-4 NB = 1775.1858 1-4 EEL = 24408.0244 VDWAALS = 29755.7358 EELEC = -311787.4541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 279966.000 TEMP(K) = 305.61 PRESS = 0.0 Etot = -195527.9564 EKtot = 50393.2600 EPtot = -245921.2164 BOND = 1389.3043 ANGLE = 3670.2915 DIHED = 5353.9459 1-4 NB = 1758.8204 1-4 EEL = 24399.0317 VDWAALS = 30072.0882 EELEC = -312564.6984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 279967.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195526.4305 EKtot = 49773.5713 EPtot = -245300.0018 BOND = 1410.8494 ANGLE = 3703.5793 DIHED = 5342.7712 1-4 NB = 1749.1947 1-4 EEL = 24362.1255 VDWAALS = 29802.3269 EELEC = -311670.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 279968.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195525.1336 EKtot = 49966.3862 EPtot = -245491.5198 BOND = 1448.5458 ANGLE = 3676.1054 DIHED = 5360.7994 1-4 NB = 1779.5432 1-4 EEL = 24435.4085 VDWAALS = 29756.5853 EELEC = -311948.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 279969.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195524.5755 EKtot = 49748.2109 EPtot = -245272.7865 BOND = 1375.1242 ANGLE = 3720.2042 DIHED = 5364.1419 1-4 NB = 1752.6193 1-4 EEL = 24386.3908 VDWAALS = 29797.7603 EELEC = -311669.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 279970.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -195526.0687 EKtot = 49530.8895 EPtot = -245056.9581 BOND = 1375.1055 ANGLE = 3653.9553 DIHED = 5398.0975 1-4 NB = 1813.9039 1-4 EEL = 24443.9807 VDWAALS = 29875.3493 EELEC = -311617.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 279971.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195526.9294 EKtot = 49890.1937 EPtot = -245417.1231 BOND = 1406.7719 ANGLE = 3632.9512 DIHED = 5361.6812 1-4 NB = 1762.5243 1-4 EEL = 24384.6135 VDWAALS = 29654.4114 EELEC = -311620.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 279972.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195526.7484 EKtot = 49775.7970 EPtot = -245302.5454 BOND = 1369.6993 ANGLE = 3716.5044 DIHED = 5377.7255 1-4 NB = 1781.9776 1-4 EEL = 24362.9884 VDWAALS = 29762.6314 EELEC = -311674.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 279973.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195525.0980 EKtot = 49918.7548 EPtot = -245443.8528 BOND = 1401.8177 ANGLE = 3773.7310 DIHED = 5389.9591 1-4 NB = 1775.9412 1-4 EEL = 24401.1192 VDWAALS = 29558.3994 EELEC = -311744.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 279974.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195525.7545 EKtot = 49965.2787 EPtot = -245491.0332 BOND = 1454.0519 ANGLE = 3638.5950 DIHED = 5404.9958 1-4 NB = 1792.7318 1-4 EEL = 24416.5578 VDWAALS = 29895.2523 EELEC = -312093.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 279975.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -195526.0506 EKtot = 50206.0798 EPtot = -245732.1304 BOND = 1359.0997 ANGLE = 3754.5041 DIHED = 5367.9302 1-4 NB = 1780.1867 1-4 EEL = 24412.0562 VDWAALS = 30069.4905 EELEC = -312475.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 279976.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -195525.5097 EKtot = 50145.2774 EPtot = -245670.7871 BOND = 1379.3356 ANGLE = 3708.6632 DIHED = 5350.3692 1-4 NB = 1783.6722 1-4 EEL = 24450.7447 VDWAALS = 30083.8614 EELEC = -312427.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 279977.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195525.0491 EKtot = 49798.5891 EPtot = -245323.6382 BOND = 1409.2907 ANGLE = 3703.7223 DIHED = 5366.4985 1-4 NB = 1777.6567 1-4 EEL = 24398.8102 VDWAALS = 30179.0453 EELEC = -312158.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 279978.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195526.9080 EKtot = 49947.1588 EPtot = -245474.0668 BOND = 1362.0322 ANGLE = 3722.0668 DIHED = 5353.1576 1-4 NB = 1784.6760 1-4 EEL = 24414.9673 VDWAALS = 30075.6434 EELEC = -312186.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 279979.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195526.8817 EKtot = 49877.9171 EPtot = -245404.7988 BOND = 1355.1457 ANGLE = 3715.1117 DIHED = 5350.6998 1-4 NB = 1739.9928 1-4 EEL = 24353.8092 VDWAALS = 29473.8817 EELEC = -311393.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 279980.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195526.3360 EKtot = 50008.0939 EPtot = -245534.4298 BOND = 1380.9963 ANGLE = 3724.7238 DIHED = 5341.9228 1-4 NB = 1767.7868 1-4 EEL = 24440.5090 VDWAALS = 29822.8127 EELEC = -312013.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 279981.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -195526.3834 EKtot = 49691.5823 EPtot = -245217.9656 BOND = 1391.5567 ANGLE = 3645.4727 DIHED = 5374.0832 1-4 NB = 1759.6540 1-4 EEL = 24385.9727 VDWAALS = 30227.4425 EELEC = -312002.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 279982.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195526.2170 EKtot = 49974.8292 EPtot = -245501.0461 BOND = 1381.9889 ANGLE = 3679.2686 DIHED = 5388.0990 1-4 NB = 1784.2134 1-4 EEL = 24397.6264 VDWAALS = 29645.7288 EELEC = -311777.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 279983.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -195525.8628 EKtot = 50162.4326 EPtot = -245688.2954 BOND = 1418.2595 ANGLE = 3650.9486 DIHED = 5370.6969 1-4 NB = 1788.7429 1-4 EEL = 24439.3885 VDWAALS = 30209.6248 EELEC = -312565.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 279984.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195526.9361 EKtot = 50032.0189 EPtot = -245558.9550 BOND = 1360.6401 ANGLE = 3660.4488 DIHED = 5424.1001 1-4 NB = 1783.4789 1-4 EEL = 24430.7568 VDWAALS = 30055.8406 EELEC = -312274.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 279985.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195525.3797 EKtot = 50102.2051 EPtot = -245627.5848 BOND = 1362.8349 ANGLE = 3694.7037 DIHED = 5400.0594 1-4 NB = 1756.7298 1-4 EEL = 24442.5011 VDWAALS = 30049.6031 EELEC = -312334.0168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 279986.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195526.5844 EKtot = 49770.6799 EPtot = -245297.2643 BOND = 1417.3224 ANGLE = 3691.4185 DIHED = 5370.6300 1-4 NB = 1807.9901 1-4 EEL = 24460.9169 VDWAALS = 29840.9746 EELEC = -311886.5168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 279987.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195526.6823 EKtot = 49876.3095 EPtot = -245402.9918 BOND = 1354.6887 ANGLE = 3725.5048 DIHED = 5382.6039 1-4 NB = 1791.4000 1-4 EEL = 24460.4426 VDWAALS = 30228.3486 EELEC = -312345.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 279988.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195526.6886 EKtot = 49926.4788 EPtot = -245453.1674 BOND = 1342.3344 ANGLE = 3673.6608 DIHED = 5374.7651 1-4 NB = 1772.8813 1-4 EEL = 24376.6448 VDWAALS = 29646.9660 EELEC = -311640.4198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 279989.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195526.1918 EKtot = 49834.0930 EPtot = -245360.2847 BOND = 1403.2427 ANGLE = 3666.1761 DIHED = 5404.4370 1-4 NB = 1766.1543 1-4 EEL = 24400.0707 VDWAALS = 30086.9465 EELEC = -312087.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 279990.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195525.9839 EKtot = 49663.0723 EPtot = -245189.0562 BOND = 1423.9692 ANGLE = 3732.2844 DIHED = 5374.5290 1-4 NB = 1756.6653 1-4 EEL = 24386.6899 VDWAALS = 29705.0524 EELEC = -311568.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 279991.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195527.6107 EKtot = 49916.2695 EPtot = -245443.8802 BOND = 1390.7379 ANGLE = 3659.3528 DIHED = 5426.8309 1-4 NB = 1771.3524 1-4 EEL = 24400.1816 VDWAALS = 29608.6856 EELEC = -311701.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 279992.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195526.8892 EKtot = 49910.1551 EPtot = -245437.0443 BOND = 1333.4000 ANGLE = 3705.3033 DIHED = 5467.4395 1-4 NB = 1813.5469 1-4 EEL = 24423.9277 VDWAALS = 29635.5818 EELEC = -311816.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 279993.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195523.7107 EKtot = 49639.6895 EPtot = -245163.4002 BOND = 1423.1241 ANGLE = 3769.4278 DIHED = 5401.3327 1-4 NB = 1762.7773 1-4 EEL = 24442.2864 VDWAALS = 30521.4883 EELEC = -312483.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 279994.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195526.2075 EKtot = 50016.5078 EPtot = -245542.7152 BOND = 1410.8949 ANGLE = 3684.1462 DIHED = 5438.5064 1-4 NB = 1764.7400 1-4 EEL = 24413.4212 VDWAALS = 29458.3125 EELEC = -311712.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 279995.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195525.8694 EKtot = 49804.6702 EPtot = -245330.5396 BOND = 1391.9939 ANGLE = 3674.9175 DIHED = 5388.4175 1-4 NB = 1754.7715 1-4 EEL = 24522.5462 VDWAALS = 29598.1035 EELEC = -311661.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 279996.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195525.7128 EKtot = 49995.7778 EPtot = -245521.4906 BOND = 1419.8755 ANGLE = 3670.6020 DIHED = 5440.2917 1-4 NB = 1759.2971 1-4 EEL = 24403.9527 VDWAALS = 29841.7825 EELEC = -312057.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 279997.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195526.3631 EKtot = 50027.4025 EPtot = -245553.7656 BOND = 1396.5938 ANGLE = 3679.4363 DIHED = 5472.5697 1-4 NB = 1787.8128 1-4 EEL = 24409.7151 VDWAALS = 30038.0300 EELEC = -312337.9235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 279998.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195526.8774 EKtot = 49891.4023 EPtot = -245418.2797 BOND = 1420.3528 ANGLE = 3631.6067 DIHED = 5478.5933 1-4 NB = 1761.8937 1-4 EEL = 24368.5448 VDWAALS = 30250.3968 EELEC = -312329.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 279999.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195526.8276 EKtot = 50047.5608 EPtot = -245574.3884 BOND = 1415.5086 ANGLE = 3713.5673 DIHED = 5358.1498 1-4 NB = 1764.1951 1-4 EEL = 24385.7204 VDWAALS = 30094.7574 EELEC = -312306.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 280000.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = -195524.7517 EKtot = 49468.5241 EPtot = -244993.2759 BOND = 1414.7907 ANGLE = 3764.8846 DIHED = 5413.3337 1-4 NB = 1797.2866 1-4 EEL = 24367.3151 VDWAALS = 29994.0847 EELEC = -311744.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 280001.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195526.3310 EKtot = 50077.9920 EPtot = -245604.3231 BOND = 1442.0310 ANGLE = 3736.0256 DIHED = 5407.6996 1-4 NB = 1770.5755 1-4 EEL = 24409.2204 VDWAALS = 30174.4950 EELEC = -312544.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 280002.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195526.0315 EKtot = 49909.1302 EPtot = -245435.1617 BOND = 1384.5721 ANGLE = 3723.2310 DIHED = 5357.0676 1-4 NB = 1803.6733 1-4 EEL = 24473.3997 VDWAALS = 29656.9483 EELEC = -311834.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 280003.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195527.3270 EKtot = 50054.6295 EPtot = -245581.9565 BOND = 1390.0774 ANGLE = 3658.8099 DIHED = 5419.7162 1-4 NB = 1768.1877 1-4 EEL = 24417.2667 VDWAALS = 30082.8899 EELEC = -312318.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 280004.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195525.8726 EKtot = 49978.9688 EPtot = -245504.8414 BOND = 1358.4603 ANGLE = 3794.3830 DIHED = 5439.3869 1-4 NB = 1776.9346 1-4 EEL = 24411.6830 VDWAALS = 29550.5983 EELEC = -311836.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 280005.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195528.1455 EKtot = 50155.9739 EPtot = -245684.1195 BOND = 1389.2334 ANGLE = 3666.3048 DIHED = 5386.2096 1-4 NB = 1777.5357 1-4 EEL = 24441.1910 VDWAALS = 29547.5414 EELEC = -311892.1353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 280006.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195526.6749 EKtot = 49908.1637 EPtot = -245434.8386 BOND = 1386.9191 ANGLE = 3744.2613 DIHED = 5418.4162 1-4 NB = 1760.6340 1-4 EEL = 24368.7561 VDWAALS = 30065.0322 EELEC = -312178.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 280007.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195524.8119 EKtot = 49659.5956 EPtot = -245184.4075 BOND = 1419.1395 ANGLE = 3758.8971 DIHED = 5383.4811 1-4 NB = 1761.3360 1-4 EEL = 24449.8119 VDWAALS = 29755.8536 EELEC = -311712.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 280008.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195525.4901 EKtot = 49818.4019 EPtot = -245343.8920 BOND = 1430.3287 ANGLE = 3699.0261 DIHED = 5380.9816 1-4 NB = 1798.9937 1-4 EEL = 24466.3282 VDWAALS = 30025.2819 EELEC = -312144.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 280009.000 TEMP(K) = 304.29 PRESS = 0.0 Etot = -195526.5782 EKtot = 50176.2356 EPtot = -245702.8139 BOND = 1437.9600 ANGLE = 3717.0663 DIHED = 5421.3121 1-4 NB = 1757.0989 1-4 EEL = 24405.0466 VDWAALS = 30010.2017 EELEC = -312451.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 280010.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195526.2613 EKtot = 50105.5963 EPtot = -245631.8576 BOND = 1412.7620 ANGLE = 3705.4052 DIHED = 5390.4404 1-4 NB = 1806.4133 1-4 EEL = 24475.7735 VDWAALS = 30349.7807 EELEC = -312772.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 280011.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195525.5853 EKtot = 49851.7947 EPtot = -245377.3801 BOND = 1405.0585 ANGLE = 3685.2286 DIHED = 5408.1830 1-4 NB = 1767.1064 1-4 EEL = 24416.8581 VDWAALS = 30116.2320 EELEC = -312176.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 280012.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195526.3556 EKtot = 49954.2426 EPtot = -245480.5982 BOND = 1390.6712 ANGLE = 3737.3954 DIHED = 5408.7075 1-4 NB = 1810.0410 1-4 EEL = 24430.4451 VDWAALS = 30018.7403 EELEC = -312276.5988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 280013.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195525.8631 EKtot = 49912.4756 EPtot = -245438.3387 BOND = 1384.2045 ANGLE = 3684.5413 DIHED = 5349.3622 1-4 NB = 1770.8489 1-4 EEL = 24414.2111 VDWAALS = 30410.8757 EELEC = -312452.3825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 280014.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195525.9945 EKtot = 49885.1159 EPtot = -245411.1104 BOND = 1371.9485 ANGLE = 3755.3273 DIHED = 5412.8600 1-4 NB = 1764.4562 1-4 EEL = 24350.5046 VDWAALS = 29686.1130 EELEC = -311752.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 280015.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195525.4686 EKtot = 49841.9108 EPtot = -245367.3794 BOND = 1410.5250 ANGLE = 3781.4089 DIHED = 5385.2828 1-4 NB = 1730.2816 1-4 EEL = 24345.5112 VDWAALS = 29826.2823 EELEC = -311846.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 280016.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195525.5274 EKtot = 49999.9342 EPtot = -245525.4615 BOND = 1380.9314 ANGLE = 3734.6868 DIHED = 5355.7516 1-4 NB = 1773.5175 1-4 EEL = 24352.4116 VDWAALS = 29549.0868 EELEC = -311671.8473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 280017.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195527.8638 EKtot = 50074.5903 EPtot = -245602.4541 BOND = 1365.6907 ANGLE = 3689.1162 DIHED = 5367.7951 1-4 NB = 1770.9798 1-4 EEL = 24463.3337 VDWAALS = 29720.1984 EELEC = -311979.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 280018.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195527.0090 EKtot = 49978.9780 EPtot = -245505.9869 BOND = 1400.6904 ANGLE = 3652.0570 DIHED = 5376.8443 1-4 NB = 1789.1268 1-4 EEL = 24475.2820 VDWAALS = 29697.5581 EELEC = -311897.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 280019.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195526.1686 EKtot = 50022.4536 EPtot = -245548.6222 BOND = 1347.5416 ANGLE = 3752.4081 DIHED = 5364.6473 1-4 NB = 1763.7111 1-4 EEL = 24349.4499 VDWAALS = 30090.4432 EELEC = -312216.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 280020.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195524.0620 EKtot = 49770.4287 EPtot = -245294.4907 BOND = 1373.5109 ANGLE = 3707.5374 DIHED = 5391.3377 1-4 NB = 1769.6743 1-4 EEL = 24449.8212 VDWAALS = 29944.1008 EELEC = -311930.4730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 280021.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195525.3239 EKtot = 49991.1369 EPtot = -245516.4608 BOND = 1403.9947 ANGLE = 3726.3290 DIHED = 5387.2612 1-4 NB = 1783.6655 1-4 EEL = 24394.7895 VDWAALS = 30005.2011 EELEC = -312217.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 280022.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195524.9971 EKtot = 49690.1234 EPtot = -245215.1205 BOND = 1388.6315 ANGLE = 3717.5899 DIHED = 5345.1085 1-4 NB = 1778.3215 1-4 EEL = 24416.7766 VDWAALS = 29914.2509 EELEC = -311775.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 280023.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195526.0300 EKtot = 49859.4485 EPtot = -245385.4785 BOND = 1382.0196 ANGLE = 3649.1873 DIHED = 5408.0405 1-4 NB = 1813.7198 1-4 EEL = 24412.8945 VDWAALS = 29615.8916 EELEC = -311667.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 280024.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195525.0313 EKtot = 50071.0486 EPtot = -245596.0799 BOND = 1375.2883 ANGLE = 3689.5488 DIHED = 5400.0428 1-4 NB = 1754.8547 1-4 EEL = 24377.8418 VDWAALS = 29896.8408 EELEC = -312090.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 280025.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195525.1258 EKtot = 49900.4009 EPtot = -245425.5267 BOND = 1385.6095 ANGLE = 3752.6379 DIHED = 5384.2694 1-4 NB = 1753.0107 1-4 EEL = 24374.0750 VDWAALS = 29597.3552 EELEC = -311672.4845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 280026.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195525.6664 EKtot = 49751.8170 EPtot = -245277.4835 BOND = 1409.3268 ANGLE = 3708.0093 DIHED = 5403.3719 1-4 NB = 1803.6226 1-4 EEL = 24388.9003 VDWAALS = 29597.6518 EELEC = -311588.3660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 280027.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195524.0626 EKtot = 49902.4514 EPtot = -245426.5140 BOND = 1382.3886 ANGLE = 3700.3881 DIHED = 5398.0121 1-4 NB = 1756.7763 1-4 EEL = 24391.8206 VDWAALS = 29842.6912 EELEC = -311898.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 280028.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195525.8230 EKtot = 49830.8926 EPtot = -245356.7156 BOND = 1393.3810 ANGLE = 3688.9671 DIHED = 5396.2844 1-4 NB = 1774.7908 1-4 EEL = 24358.9639 VDWAALS = 29545.6952 EELEC = -311514.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 280029.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195526.8321 EKtot = 49817.9752 EPtot = -245344.8073 BOND = 1411.5868 ANGLE = 3614.9328 DIHED = 5399.8886 1-4 NB = 1793.6827 1-4 EEL = 24427.6548 VDWAALS = 29889.7460 EELEC = -311882.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 280030.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195525.6100 EKtot = 49897.4020 EPtot = -245423.0120 BOND = 1371.1599 ANGLE = 3702.3857 DIHED = 5384.6578 1-4 NB = 1775.4143 1-4 EEL = 24361.1449 VDWAALS = 29161.9426 EELEC = -311179.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 280031.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195524.3964 EKtot = 50133.4699 EPtot = -245657.8664 BOND = 1387.6357 ANGLE = 3704.3928 DIHED = 5411.0946 1-4 NB = 1794.9333 1-4 EEL = 24466.7824 VDWAALS = 29636.0489 EELEC = -312058.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 280032.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195526.5251 EKtot = 49845.4421 EPtot = -245371.9672 BOND = 1376.7744 ANGLE = 3677.0694 DIHED = 5394.9340 1-4 NB = 1765.2874 1-4 EEL = 24373.1263 VDWAALS = 30046.7516 EELEC = -312005.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 280033.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195526.3957 EKtot = 49869.2981 EPtot = -245395.6938 BOND = 1378.4504 ANGLE = 3719.5459 DIHED = 5384.3696 1-4 NB = 1771.4901 1-4 EEL = 24400.0104 VDWAALS = 29653.8729 EELEC = -311703.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 280034.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195527.0064 EKtot = 49971.8202 EPtot = -245498.8266 BOND = 1378.5853 ANGLE = 3720.9946 DIHED = 5414.5468 1-4 NB = 1756.6799 1-4 EEL = 24399.6436 VDWAALS = 29849.2017 EELEC = -312018.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 280035.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195525.4349 EKtot = 49697.3466 EPtot = -245222.7815 BOND = 1402.8892 ANGLE = 3724.5397 DIHED = 5438.9651 1-4 NB = 1787.5743 1-4 EEL = 24374.0155 VDWAALS = 29441.4037 EELEC = -311392.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 280036.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195525.6291 EKtot = 49803.3858 EPtot = -245329.0149 BOND = 1414.3836 ANGLE = 3769.2966 DIHED = 5407.3985 1-4 NB = 1770.7051 1-4 EEL = 24469.8126 VDWAALS = 29735.3931 EELEC = -311896.0044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 280037.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195525.0567 EKtot = 49832.0052 EPtot = -245357.0619 BOND = 1415.5192 ANGLE = 3729.0252 DIHED = 5383.7278 1-4 NB = 1804.3988 1-4 EEL = 24427.5678 VDWAALS = 29781.9933 EELEC = -311899.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 280038.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195525.5819 EKtot = 49833.0378 EPtot = -245358.6197 BOND = 1396.4053 ANGLE = 3762.8007 DIHED = 5352.1370 1-4 NB = 1760.2093 1-4 EEL = 24406.2188 VDWAALS = 30031.3795 EELEC = -312067.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 280039.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195525.9433 EKtot = 49890.2343 EPtot = -245416.1776 BOND = 1365.9612 ANGLE = 3783.4569 DIHED = 5413.7652 1-4 NB = 1794.9833 1-4 EEL = 24364.0847 VDWAALS = 29716.4194 EELEC = -311854.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 280040.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195525.7266 EKtot = 49969.1046 EPtot = -245494.8313 BOND = 1446.0998 ANGLE = 3693.2313 DIHED = 5391.8792 1-4 NB = 1761.9883 1-4 EEL = 24385.7934 VDWAALS = 30204.0365 EELEC = -312377.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 280041.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195525.9926 EKtot = 49716.7979 EPtot = -245242.7906 BOND = 1429.8808 ANGLE = 3761.0890 DIHED = 5374.2054 1-4 NB = 1772.5943 1-4 EEL = 24334.3208 VDWAALS = 29542.4105 EELEC = -311457.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 280042.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195526.2224 EKtot = 49953.7708 EPtot = -245479.9932 BOND = 1404.5255 ANGLE = 3715.2593 DIHED = 5375.2858 1-4 NB = 1783.7021 1-4 EEL = 24429.2849 VDWAALS = 30080.0950 EELEC = -312268.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 280043.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195528.2434 EKtot = 49962.0200 EPtot = -245490.2634 BOND = 1365.6192 ANGLE = 3668.5421 DIHED = 5354.2364 1-4 NB = 1813.1979 1-4 EEL = 24438.9248 VDWAALS = 29605.7239 EELEC = -311736.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 280044.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -195527.1335 EKtot = 50194.1920 EPtot = -245721.3256 BOND = 1389.9760 ANGLE = 3790.6339 DIHED = 5388.7071 1-4 NB = 1762.0419 1-4 EEL = 24272.2993 VDWAALS = 29936.4150 EELEC = -312261.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 280045.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195527.5645 EKtot = 50138.8374 EPtot = -245666.4019 BOND = 1379.4332 ANGLE = 3666.8990 DIHED = 5376.1469 1-4 NB = 1775.2110 1-4 EEL = 24355.5420 VDWAALS = 30095.6591 EELEC = -312315.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 280046.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195526.5224 EKtot = 49661.0365 EPtot = -245187.5590 BOND = 1376.9445 ANGLE = 3700.4529 DIHED = 5422.4831 1-4 NB = 1804.5137 1-4 EEL = 24354.0855 VDWAALS = 29610.1106 EELEC = -311456.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 280047.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195528.5538 EKtot = 50127.9172 EPtot = -245656.4710 BOND = 1313.6904 ANGLE = 3741.1325 DIHED = 5408.0759 1-4 NB = 1808.4460 1-4 EEL = 24437.9996 VDWAALS = 29689.1295 EELEC = -312054.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 280048.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195525.4051 EKtot = 49815.5860 EPtot = -245340.9911 BOND = 1356.6353 ANGLE = 3750.8326 DIHED = 5425.5662 1-4 NB = 1809.1630 1-4 EEL = 24399.5320 VDWAALS = 29689.5285 EELEC = -311772.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 280049.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195526.7816 EKtot = 49809.3631 EPtot = -245336.1447 BOND = 1384.1033 ANGLE = 3683.9583 DIHED = 5411.4721 1-4 NB = 1793.6065 1-4 EEL = 24432.5328 VDWAALS = 29632.7660 EELEC = -311674.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 280050.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195526.5773 EKtot = 49913.3129 EPtot = -245439.8901 BOND = 1420.9152 ANGLE = 3644.1591 DIHED = 5381.9913 1-4 NB = 1802.5803 1-4 EEL = 24468.6737 VDWAALS = 30117.3489 EELEC = -312275.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 280051.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -195525.2295 EKtot = 49536.8561 EPtot = -245062.0857 BOND = 1376.0929 ANGLE = 3691.6298 DIHED = 5432.5900 1-4 NB = 1793.9598 1-4 EEL = 24439.8574 VDWAALS = 29996.8423 EELEC = -311793.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 280052.000 TEMP(K) = 304.30 PRESS = 0.0 Etot = -195526.6370 EKtot = 50178.3326 EPtot = -245704.9697 BOND = 1370.1312 ANGLE = 3640.4003 DIHED = 5361.5459 1-4 NB = 1796.7045 1-4 EEL = 24461.9312 VDWAALS = 29890.0195 EELEC = -312225.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 280053.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195526.3210 EKtot = 49921.1856 EPtot = -245447.5066 BOND = 1408.2154 ANGLE = 3677.3630 DIHED = 5386.5337 1-4 NB = 1789.9039 1-4 EEL = 24342.6643 VDWAALS = 29943.4758 EELEC = -311995.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 280054.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195526.0008 EKtot = 49852.5570 EPtot = -245378.5578 BOND = 1392.7609 ANGLE = 3671.9940 DIHED = 5376.1098 1-4 NB = 1807.2321 1-4 EEL = 24431.0041 VDWAALS = 29906.1318 EELEC = -311963.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 280055.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195526.2768 EKtot = 49770.8856 EPtot = -245297.1624 BOND = 1368.9297 ANGLE = 3702.5065 DIHED = 5419.6983 1-4 NB = 1810.0537 1-4 EEL = 24418.4441 VDWAALS = 29377.0726 EELEC = -311393.8672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 280056.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195526.2321 EKtot = 49955.0021 EPtot = -245481.2342 BOND = 1384.3291 ANGLE = 3609.9526 DIHED = 5397.9792 1-4 NB = 1787.4534 1-4 EEL = 24379.4247 VDWAALS = 29617.6412 EELEC = -311658.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 280057.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195526.3042 EKtot = 49940.9569 EPtot = -245467.2611 BOND = 1432.3603 ANGLE = 3738.0859 DIHED = 5377.6682 1-4 NB = 1790.0572 1-4 EEL = 24341.6957 VDWAALS = 29887.7552 EELEC = -312034.8837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 280058.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195527.2348 EKtot = 49967.6458 EPtot = -245494.8806 BOND = 1387.2736 ANGLE = 3772.5611 DIHED = 5375.5207 1-4 NB = 1780.6202 1-4 EEL = 24392.1520 VDWAALS = 29990.4872 EELEC = -312193.4953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 280059.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195527.7932 EKtot = 49967.2130 EPtot = -245495.0062 BOND = 1371.0120 ANGLE = 3713.3606 DIHED = 5373.2308 1-4 NB = 1766.8242 1-4 EEL = 24336.7495 VDWAALS = 29731.3692 EELEC = -311787.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 280060.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195528.3887 EKtot = 50113.7826 EPtot = -245642.1713 BOND = 1414.6845 ANGLE = 3694.2986 DIHED = 5384.5455 1-4 NB = 1777.1830 1-4 EEL = 24396.4211 VDWAALS = 30039.1449 EELEC = -312348.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 280061.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195527.3027 EKtot = 50106.0526 EPtot = -245633.3554 BOND = 1381.7005 ANGLE = 3735.0975 DIHED = 5420.5654 1-4 NB = 1793.7492 1-4 EEL = 24387.7431 VDWAALS = 29635.2197 EELEC = -311987.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 280062.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195525.6409 EKtot = 49996.9712 EPtot = -245522.6121 BOND = 1415.7926 ANGLE = 3704.1418 DIHED = 5334.3880 1-4 NB = 1816.6425 1-4 EEL = 24475.9223 VDWAALS = 29786.8333 EELEC = -312056.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 280063.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195526.5520 EKtot = 49952.0429 EPtot = -245478.5949 BOND = 1392.7967 ANGLE = 3692.1742 DIHED = 5414.5183 1-4 NB = 1764.4241 1-4 EEL = 24352.3337 VDWAALS = 29877.6218 EELEC = -311972.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 280064.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195525.0088 EKtot = 49870.1744 EPtot = -245395.1832 BOND = 1387.6920 ANGLE = 3703.2274 DIHED = 5417.5772 1-4 NB = 1781.1880 1-4 EEL = 24436.8953 VDWAALS = 30479.2765 EELEC = -312601.0396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 280065.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195524.9286 EKtot = 49792.5722 EPtot = -245317.5008 BOND = 1385.5959 ANGLE = 3735.1559 DIHED = 5415.7902 1-4 NB = 1775.0300 1-4 EEL = 24395.8462 VDWAALS = 29730.5373 EELEC = -311755.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 280066.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195525.4202 EKtot = 49830.1094 EPtot = -245355.5295 BOND = 1433.3964 ANGLE = 3721.7303 DIHED = 5366.4261 1-4 NB = 1775.2628 1-4 EEL = 24387.4294 VDWAALS = 29727.1420 EELEC = -311766.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 280067.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195527.1841 EKtot = 49888.7842 EPtot = -245415.9683 BOND = 1348.0136 ANGLE = 3675.7180 DIHED = 5454.8654 1-4 NB = 1800.1253 1-4 EEL = 24407.0154 VDWAALS = 29861.6550 EELEC = -311963.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 280068.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195526.6711 EKtot = 49714.2767 EPtot = -245240.9478 BOND = 1351.7663 ANGLE = 3707.9124 DIHED = 5418.8664 1-4 NB = 1777.9392 1-4 EEL = 24349.9020 VDWAALS = 29877.3981 EELEC = -311724.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 280069.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195527.9259 EKtot = 50068.1399 EPtot = -245596.0659 BOND = 1311.6721 ANGLE = 3738.2258 DIHED = 5445.8067 1-4 NB = 1799.9919 1-4 EEL = 24352.7533 VDWAALS = 30128.7331 EELEC = -312373.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 280070.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195524.8061 EKtot = 49947.7117 EPtot = -245472.5178 BOND = 1384.6314 ANGLE = 3768.2867 DIHED = 5429.5241 1-4 NB = 1774.6399 1-4 EEL = 24443.3974 VDWAALS = 30078.6323 EELEC = -312351.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 280071.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195526.1698 EKtot = 49843.0749 EPtot = -245369.2447 BOND = 1376.7113 ANGLE = 3740.2416 DIHED = 5397.9512 1-4 NB = 1759.8407 1-4 EEL = 24382.4792 VDWAALS = 29739.5326 EELEC = -311766.0013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 280072.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -195527.9845 EKtot = 50193.6305 EPtot = -245721.6151 BOND = 1393.6557 ANGLE = 3656.2895 DIHED = 5393.4278 1-4 NB = 1771.1086 1-4 EEL = 24393.5373 VDWAALS = 29767.1480 EELEC = -312096.7820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 280073.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195526.1360 EKtot = 49674.9974 EPtot = -245201.1335 BOND = 1406.9854 ANGLE = 3728.6246 DIHED = 5405.1842 1-4 NB = 1757.2192 1-4 EEL = 24324.4113 VDWAALS = 29814.0710 EELEC = -311637.6291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 280074.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195525.9327 EKtot = 49718.8829 EPtot = -245244.8156 BOND = 1415.2351 ANGLE = 3742.8475 DIHED = 5425.6572 1-4 NB = 1767.2448 1-4 EEL = 24385.4227 VDWAALS = 29588.2609 EELEC = -311569.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 280075.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195528.2606 EKtot = 50101.6857 EPtot = -245629.9462 BOND = 1382.0605 ANGLE = 3704.1805 DIHED = 5397.1896 1-4 NB = 1759.6585 1-4 EEL = 24361.2191 VDWAALS = 29893.1582 EELEC = -312127.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 280076.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195526.0368 EKtot = 50081.7618 EPtot = -245607.7987 BOND = 1421.4197 ANGLE = 3696.0784 DIHED = 5418.2667 1-4 NB = 1775.5763 1-4 EEL = 24397.2253 VDWAALS = 29901.7401 EELEC = -312218.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 280077.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195526.1007 EKtot = 49851.5887 EPtot = -245377.6894 BOND = 1392.2465 ANGLE = 3717.0771 DIHED = 5424.8266 1-4 NB = 1804.6310 1-4 EEL = 24473.6472 VDWAALS = 29787.8573 EELEC = -311977.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 280078.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195527.2503 EKtot = 49904.5416 EPtot = -245431.7919 BOND = 1395.8367 ANGLE = 3739.2936 DIHED = 5434.8925 1-4 NB = 1762.0936 1-4 EEL = 24383.9743 VDWAALS = 30024.0567 EELEC = -312171.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 280079.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195528.0469 EKtot = 49976.1323 EPtot = -245504.1792 BOND = 1434.0197 ANGLE = 3648.7562 DIHED = 5384.0681 1-4 NB = 1769.9659 1-4 EEL = 24353.8067 VDWAALS = 30099.2021 EELEC = -312193.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 280080.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195525.8469 EKtot = 49879.3052 EPtot = -245405.1521 BOND = 1389.1761 ANGLE = 3723.9882 DIHED = 5394.3496 1-4 NB = 1768.6182 1-4 EEL = 24409.5640 VDWAALS = 29736.1615 EELEC = -311827.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 280081.000 TEMP(K) = 305.46 PRESS = 0.0 Etot = -195526.2247 EKtot = 50368.5391 EPtot = -245894.7638 BOND = 1389.3476 ANGLE = 3705.9601 DIHED = 5396.1675 1-4 NB = 1769.9309 1-4 EEL = 24437.4134 VDWAALS = 29781.8256 EELEC = -312375.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 280082.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195526.1656 EKtot = 49843.9704 EPtot = -245370.1360 BOND = 1417.0501 ANGLE = 3696.9523 DIHED = 5391.0696 1-4 NB = 1798.9798 1-4 EEL = 24346.4635 VDWAALS = 29651.4110 EELEC = -311672.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 280083.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -195528.3224 EKtot = 50182.4021 EPtot = -245710.7245 BOND = 1353.4415 ANGLE = 3707.5628 DIHED = 5366.2439 1-4 NB = 1808.6550 1-4 EEL = 24452.4376 VDWAALS = 29890.7327 EELEC = -312289.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 280084.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195526.8692 EKtot = 49997.3924 EPtot = -245524.2616 BOND = 1460.5366 ANGLE = 3582.1509 DIHED = 5411.7990 1-4 NB = 1800.8799 1-4 EEL = 24426.7431 VDWAALS = 29909.5004 EELEC = -312115.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 280085.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195527.1629 EKtot = 49916.0775 EPtot = -245443.2404 BOND = 1349.4562 ANGLE = 3673.6636 DIHED = 5382.5150 1-4 NB = 1784.6328 1-4 EEL = 24482.3087 VDWAALS = 30090.9633 EELEC = -312206.7799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 280086.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195525.7119 EKtot = 49767.2876 EPtot = -245292.9995 BOND = 1393.0708 ANGLE = 3793.5584 DIHED = 5404.1616 1-4 NB = 1756.2605 1-4 EEL = 24322.2171 VDWAALS = 29778.3865 EELEC = -311740.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 280087.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195526.7362 EKtot = 49752.2868 EPtot = -245279.0230 BOND = 1455.8875 ANGLE = 3725.8419 DIHED = 5377.3296 1-4 NB = 1748.4860 1-4 EEL = 24366.2519 VDWAALS = 29877.1625 EELEC = -311829.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 280088.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195525.7374 EKtot = 49847.2880 EPtot = -245373.0254 BOND = 1456.4565 ANGLE = 3706.6539 DIHED = 5422.2383 1-4 NB = 1749.2595 1-4 EEL = 24350.5035 VDWAALS = 30411.9270 EELEC = -312470.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 280089.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195526.9724 EKtot = 49701.4894 EPtot = -245228.4618 BOND = 1418.3006 ANGLE = 3727.8395 DIHED = 5376.2699 1-4 NB = 1778.4837 1-4 EEL = 24422.1262 VDWAALS = 29665.4764 EELEC = -311616.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 280090.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195527.0268 EKtot = 50003.9501 EPtot = -245530.9769 BOND = 1403.1676 ANGLE = 3711.5552 DIHED = 5394.6600 1-4 NB = 1774.9981 1-4 EEL = 24349.8531 VDWAALS = 30369.3280 EELEC = -312534.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 280091.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195526.0827 EKtot = 49779.9795 EPtot = -245306.0622 BOND = 1440.1808 ANGLE = 3731.9328 DIHED = 5368.2579 1-4 NB = 1764.3291 1-4 EEL = 24451.7800 VDWAALS = 30044.6549 EELEC = -312107.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 280092.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195527.3148 EKtot = 50042.3707 EPtot = -245569.6855 BOND = 1374.9475 ANGLE = 3750.1760 DIHED = 5390.6424 1-4 NB = 1824.8989 1-4 EEL = 24492.4377 VDWAALS = 30217.1026 EELEC = -312619.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 280093.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195526.9821 EKtot = 49812.6972 EPtot = -245339.6793 BOND = 1426.7424 ANGLE = 3666.8551 DIHED = 5420.8833 1-4 NB = 1764.6652 1-4 EEL = 24412.0002 VDWAALS = 30268.3929 EELEC = -312299.2185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 280094.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195526.7878 EKtot = 50001.4750 EPtot = -245528.2628 BOND = 1395.2762 ANGLE = 3681.9117 DIHED = 5453.7353 1-4 NB = 1799.3847 1-4 EEL = 24480.1270 VDWAALS = 29784.1025 EELEC = -312122.8002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 280095.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195525.7170 EKtot = 49863.0072 EPtot = -245388.7242 BOND = 1396.8504 ANGLE = 3763.1890 DIHED = 5381.3053 1-4 NB = 1777.3904 1-4 EEL = 24413.0504 VDWAALS = 30257.1591 EELEC = -312377.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 280096.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195525.9775 EKtot = 50032.1975 EPtot = -245558.1750 BOND = 1402.8473 ANGLE = 3702.5086 DIHED = 5381.1842 1-4 NB = 1791.0207 1-4 EEL = 24398.6592 VDWAALS = 30220.5825 EELEC = -312454.9775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 280097.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195525.7704 EKtot = 49887.7486 EPtot = -245413.5190 BOND = 1393.8939 ANGLE = 3655.7403 DIHED = 5417.1867 1-4 NB = 1778.3143 1-4 EEL = 24451.9427 VDWAALS = 29621.9382 EELEC = -311732.5351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 280098.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195526.1633 EKtot = 49997.9349 EPtot = -245524.0982 BOND = 1341.3434 ANGLE = 3732.6009 DIHED = 5386.0783 1-4 NB = 1797.4905 1-4 EEL = 24442.1273 VDWAALS = 29445.5563 EELEC = -311669.2950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 280099.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -195525.2607 EKtot = 50149.4838 EPtot = -245674.7445 BOND = 1369.3643 ANGLE = 3789.0527 DIHED = 5420.8538 1-4 NB = 1777.9519 1-4 EEL = 24368.4882 VDWAALS = 29942.2041 EELEC = -312342.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 280100.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195524.1955 EKtot = 49882.7791 EPtot = -245406.9746 BOND = 1454.4376 ANGLE = 3746.9013 DIHED = 5425.9936 1-4 NB = 1752.1351 1-4 EEL = 24310.6292 VDWAALS = 29208.1586 EELEC = -311305.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 280101.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195525.2683 EKtot = 49925.8345 EPtot = -245451.1029 BOND = 1392.7662 ANGLE = 3752.2605 DIHED = 5443.2722 1-4 NB = 1800.5482 1-4 EEL = 24410.8349 VDWAALS = 29850.8496 EELEC = -312101.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 280102.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195525.8968 EKtot = 49931.2586 EPtot = -245457.1554 BOND = 1369.5612 ANGLE = 3784.7796 DIHED = 5459.1061 1-4 NB = 1779.4169 1-4 EEL = 24381.3329 VDWAALS = 29932.2243 EELEC = -312163.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 280103.000 TEMP(K) = 305.41 PRESS = 0.0 Etot = -195527.0543 EKtot = 50361.2745 EPtot = -245888.3288 BOND = 1368.0676 ANGLE = 3724.8301 DIHED = 5421.6657 1-4 NB = 1756.5386 1-4 EEL = 24359.2272 VDWAALS = 30300.2540 EELEC = -312818.9120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 280104.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195526.1420 EKtot = 50033.2322 EPtot = -245559.3742 BOND = 1398.5408 ANGLE = 3684.2331 DIHED = 5441.6164 1-4 NB = 1821.2608 1-4 EEL = 24431.1028 VDWAALS = 29720.2584 EELEC = -312056.3865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 280105.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195525.9154 EKtot = 50108.0313 EPtot = -245633.9467 BOND = 1439.4697 ANGLE = 3725.7678 DIHED = 5402.7142 1-4 NB = 1830.9555 1-4 EEL = 24423.6380 VDWAALS = 30009.7946 EELEC = -312466.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 280106.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195527.4689 EKtot = 49969.7840 EPtot = -245497.2530 BOND = 1439.0179 ANGLE = 3753.2236 DIHED = 5428.7018 1-4 NB = 1775.4818 1-4 EEL = 24377.4209 VDWAALS = 30312.2363 EELEC = -312583.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 280107.000 TEMP(K) = 304.67 PRESS = 0.0 Etot = -195527.3238 EKtot = 50238.6960 EPtot = -245766.0198 BOND = 1409.1312 ANGLE = 3740.9603 DIHED = 5394.8891 1-4 NB = 1815.0708 1-4 EEL = 24455.6942 VDWAALS = 29582.1102 EELEC = -312163.8755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 280108.000 TEMP(K) = 304.54 PRESS = 0.0 Etot = -195524.9690 EKtot = 50217.2088 EPtot = -245742.1778 BOND = 1406.9226 ANGLE = 3728.1519 DIHED = 5417.9643 1-4 NB = 1766.4273 1-4 EEL = 24339.6588 VDWAALS = 30150.9474 EELEC = -312552.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 280109.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195525.8748 EKtot = 49945.7678 EPtot = -245471.6426 BOND = 1393.7532 ANGLE = 3729.0288 DIHED = 5408.5976 1-4 NB = 1789.0041 1-4 EEL = 24417.8052 VDWAALS = 30167.5435 EELEC = -312377.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 280110.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195524.5213 EKtot = 49698.5075 EPtot = -245223.0289 BOND = 1442.1200 ANGLE = 3780.9196 DIHED = 5416.8981 1-4 NB = 1791.2487 1-4 EEL = 24385.1029 VDWAALS = 30192.5317 EELEC = -312231.8500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 280111.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195524.8340 EKtot = 49826.4184 EPtot = -245351.2525 BOND = 1433.8496 ANGLE = 3767.8061 DIHED = 5406.6344 1-4 NB = 1780.8839 1-4 EEL = 24389.3226 VDWAALS = 30042.4567 EELEC = -312172.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 280112.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195526.0662 EKtot = 49960.7208 EPtot = -245486.7870 BOND = 1428.9126 ANGLE = 3750.5796 DIHED = 5405.6697 1-4 NB = 1780.9150 1-4 EEL = 24460.3145 VDWAALS = 30136.1797 EELEC = -312449.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 280113.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195527.0622 EKtot = 49915.8813 EPtot = -245442.9435 BOND = 1373.1514 ANGLE = 3734.8785 DIHED = 5357.5084 1-4 NB = 1829.7225 1-4 EEL = 24399.8121 VDWAALS = 30170.9544 EELEC = -312308.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 280114.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195526.1366 EKtot = 49984.2238 EPtot = -245510.3604 BOND = 1432.5070 ANGLE = 3717.5699 DIHED = 5397.6724 1-4 NB = 1799.2749 1-4 EEL = 24441.7778 VDWAALS = 29731.4694 EELEC = -312030.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 280115.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195526.5169 EKtot = 50006.8261 EPtot = -245533.3430 BOND = 1400.6964 ANGLE = 3731.1206 DIHED = 5359.5654 1-4 NB = 1793.8097 1-4 EEL = 24500.1943 VDWAALS = 29670.0754 EELEC = -311988.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 280116.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195525.5817 EKtot = 49991.9896 EPtot = -245517.5714 BOND = 1338.8108 ANGLE = 3723.8335 DIHED = 5415.2883 1-4 NB = 1799.8362 1-4 EEL = 24457.8532 VDWAALS = 30119.6042 EELEC = -312372.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 280117.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195526.3022 EKtot = 49723.3336 EPtot = -245249.6358 BOND = 1433.4697 ANGLE = 3713.1771 DIHED = 5472.8104 1-4 NB = 1778.5836 1-4 EEL = 24384.6132 VDWAALS = 29741.7813 EELEC = -311774.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 280118.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195526.4936 EKtot = 49909.5092 EPtot = -245436.0028 BOND = 1392.8738 ANGLE = 3701.8577 DIHED = 5369.7249 1-4 NB = 1809.0266 1-4 EEL = 24354.7911 VDWAALS = 29932.9451 EELEC = -311997.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 280119.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195525.4894 EKtot = 50029.5958 EPtot = -245555.0852 BOND = 1448.1664 ANGLE = 3720.8705 DIHED = 5450.2947 1-4 NB = 1755.1595 1-4 EEL = 24396.5863 VDWAALS = 29882.0637 EELEC = -312208.2264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 280120.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195525.9519 EKtot = 49778.7192 EPtot = -245304.6712 BOND = 1418.7200 ANGLE = 3667.5206 DIHED = 5397.3391 1-4 NB = 1790.0306 1-4 EEL = 24442.7360 VDWAALS = 30080.0216 EELEC = -312101.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 280121.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195526.6747 EKtot = 50035.3299 EPtot = -245562.0046 BOND = 1401.5275 ANGLE = 3693.6476 DIHED = 5394.6873 1-4 NB = 1796.0824 1-4 EEL = 24450.0439 VDWAALS = 29807.7655 EELEC = -312105.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 280122.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195526.4546 EKtot = 49858.0117 EPtot = -245384.4664 BOND = 1426.6338 ANGLE = 3729.2665 DIHED = 5421.1122 1-4 NB = 1790.2746 1-4 EEL = 24370.8236 VDWAALS = 30031.9142 EELEC = -312154.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 280123.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195525.1023 EKtot = 49716.9918 EPtot = -245242.0942 BOND = 1394.2989 ANGLE = 3757.4638 DIHED = 5421.5441 1-4 NB = 1788.2344 1-4 EEL = 24407.8223 VDWAALS = 29945.8577 EELEC = -311957.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 280124.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195527.2165 EKtot = 50063.6710 EPtot = -245590.8875 BOND = 1364.8247 ANGLE = 3681.0936 DIHED = 5422.8538 1-4 NB = 1797.7154 1-4 EEL = 24444.8888 VDWAALS = 29899.2327 EELEC = -312201.4965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 280125.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195526.4074 EKtot = 49869.9786 EPtot = -245396.3860 BOND = 1382.9418 ANGLE = 3678.5553 DIHED = 5404.2578 1-4 NB = 1805.8901 1-4 EEL = 24439.6393 VDWAALS = 30063.6583 EELEC = -312171.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 280126.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195525.1272 EKtot = 49878.3061 EPtot = -245403.4333 BOND = 1394.1293 ANGLE = 3805.7599 DIHED = 5386.7839 1-4 NB = 1787.6948 1-4 EEL = 24454.5432 VDWAALS = 29904.1387 EELEC = -312136.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 280127.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195525.8231 EKtot = 50122.9419 EPtot = -245648.7650 BOND = 1389.2920 ANGLE = 3749.5576 DIHED = 5403.3649 1-4 NB = 1784.6326 1-4 EEL = 24440.6272 VDWAALS = 29917.7612 EELEC = -312334.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 280128.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195525.2461 EKtot = 49961.0232 EPtot = -245486.2694 BOND = 1393.5274 ANGLE = 3775.6363 DIHED = 5414.2279 1-4 NB = 1769.5626 1-4 EEL = 24442.3572 VDWAALS = 29468.4468 EELEC = -311750.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 280129.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195525.3008 EKtot = 49957.6095 EPtot = -245482.9104 BOND = 1418.4879 ANGLE = 3761.4903 DIHED = 5365.5672 1-4 NB = 1774.6227 1-4 EEL = 24351.6222 VDWAALS = 29374.4284 EELEC = -311529.1290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 280130.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195526.1663 EKtot = 49856.3449 EPtot = -245382.5111 BOND = 1399.2917 ANGLE = 3782.4578 DIHED = 5394.2175 1-4 NB = 1808.8647 1-4 EEL = 24462.0279 VDWAALS = 30100.0100 EELEC = -312329.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 280131.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195525.2585 EKtot = 49984.1771 EPtot = -245509.4356 BOND = 1458.6126 ANGLE = 3703.5023 DIHED = 5436.3714 1-4 NB = 1773.3336 1-4 EEL = 24352.9424 VDWAALS = 30013.0846 EELEC = -312247.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 280132.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195527.1854 EKtot = 49937.4351 EPtot = -245464.6205 BOND = 1398.0094 ANGLE = 3749.5683 DIHED = 5414.5435 1-4 NB = 1808.2346 1-4 EEL = 24466.7403 VDWAALS = 29705.7546 EELEC = -312007.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 280133.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195526.8245 EKtot = 50126.2999 EPtot = -245653.1244 BOND = 1406.8757 ANGLE = 3690.2091 DIHED = 5408.7502 1-4 NB = 1765.7804 1-4 EEL = 24442.8642 VDWAALS = 30079.3553 EELEC = -312446.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 280134.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195525.1215 EKtot = 49861.7269 EPtot = -245386.8484 BOND = 1402.2078 ANGLE = 3703.4402 DIHED = 5413.9746 1-4 NB = 1787.1318 1-4 EEL = 24446.3602 VDWAALS = 29966.6449 EELEC = -312106.6079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 280135.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195527.2170 EKtot = 49939.1309 EPtot = -245466.3479 BOND = 1433.9429 ANGLE = 3678.1752 DIHED = 5401.0335 1-4 NB = 1798.4552 1-4 EEL = 24457.8320 VDWAALS = 29858.4168 EELEC = -312094.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 280136.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195525.6185 EKtot = 49913.8200 EPtot = -245439.4385 BOND = 1383.4639 ANGLE = 3782.2643 DIHED = 5424.8897 1-4 NB = 1779.2156 1-4 EEL = 24446.9543 VDWAALS = 30172.5709 EELEC = -312428.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 280137.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195525.6481 EKtot = 50048.7712 EPtot = -245574.4193 BOND = 1355.0612 ANGLE = 3716.7604 DIHED = 5408.1708 1-4 NB = 1779.8849 1-4 EEL = 24484.8169 VDWAALS = 29830.1697 EELEC = -312149.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 280138.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195524.7390 EKtot = 49772.9083 EPtot = -245297.6473 BOND = 1365.4299 ANGLE = 3805.0561 DIHED = 5351.6630 1-4 NB = 1776.4682 1-4 EEL = 24418.0358 VDWAALS = 29729.1966 EELEC = -311743.4970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 280139.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195527.7441 EKtot = 50167.5576 EPtot = -245695.3017 BOND = 1360.5022 ANGLE = 3734.8755 DIHED = 5375.2444 1-4 NB = 1761.7235 1-4 EEL = 24321.7605 VDWAALS = 30177.1733 EELEC = -312426.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 280140.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195526.8897 EKtot = 49816.0263 EPtot = -245342.9160 BOND = 1386.9770 ANGLE = 3717.5411 DIHED = 5383.0647 1-4 NB = 1797.7445 1-4 EEL = 24395.8324 VDWAALS = 29944.3255 EELEC = -311968.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 280141.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195526.8253 EKtot = 49781.1386 EPtot = -245307.9639 BOND = 1364.7041 ANGLE = 3699.5990 DIHED = 5373.5838 1-4 NB = 1785.6607 1-4 EEL = 24460.0977 VDWAALS = 29763.9551 EELEC = -311755.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 280142.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195526.1616 EKtot = 50003.6343 EPtot = -245529.7959 BOND = 1394.0855 ANGLE = 3678.1181 DIHED = 5424.8911 1-4 NB = 1774.8563 1-4 EEL = 24358.0853 VDWAALS = 29543.9447 EELEC = -311703.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 280143.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195526.0571 EKtot = 49893.5307 EPtot = -245419.5878 BOND = 1381.5866 ANGLE = 3688.6162 DIHED = 5359.3108 1-4 NB = 1793.5435 1-4 EEL = 24371.7646 VDWAALS = 29849.1232 EELEC = -311863.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 280144.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195524.5786 EKtot = 49833.8455 EPtot = -245358.4240 BOND = 1413.7309 ANGLE = 3786.4735 DIHED = 5391.3226 1-4 NB = 1814.8140 1-4 EEL = 24376.3015 VDWAALS = 30104.9650 EELEC = -312246.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 280145.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195526.1174 EKtot = 49816.0671 EPtot = -245342.1845 BOND = 1410.4825 ANGLE = 3711.2814 DIHED = 5393.6822 1-4 NB = 1789.9372 1-4 EEL = 24413.4259 VDWAALS = 30087.0435 EELEC = -312148.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 280146.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195526.5862 EKtot = 49942.0442 EPtot = -245468.6304 BOND = 1448.4965 ANGLE = 3703.4008 DIHED = 5395.1074 1-4 NB = 1761.9749 1-4 EEL = 24428.0992 VDWAALS = 29394.0570 EELEC = -311599.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 280147.000 TEMP(K) = 304.84 PRESS = 0.0 Etot = -195525.7775 EKtot = 50267.3185 EPtot = -245793.0960 BOND = 1366.0080 ANGLE = 3696.0923 DIHED = 5390.5862 1-4 NB = 1780.7441 1-4 EEL = 24444.7800 VDWAALS = 29534.0695 EELEC = -312005.3762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 280148.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195526.2952 EKtot = 49971.5019 EPtot = -245497.7971 BOND = 1416.7536 ANGLE = 3801.2997 DIHED = 5396.2530 1-4 NB = 1783.4277 1-4 EEL = 24428.1392 VDWAALS = 30094.5336 EELEC = -312418.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 280149.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -195526.3767 EKtot = 50130.0132 EPtot = -245656.3899 BOND = 1423.0065 ANGLE = 3674.3822 DIHED = 5394.8694 1-4 NB = 1798.5053 1-4 EEL = 24445.2315 VDWAALS = 29881.1458 EELEC = -312273.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 280150.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195527.2722 EKtot = 49945.8550 EPtot = -245473.1271 BOND = 1383.7018 ANGLE = 3728.4981 DIHED = 5403.9392 1-4 NB = 1767.4472 1-4 EEL = 24373.0955 VDWAALS = 30052.0461 EELEC = -312181.8550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 280151.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -195526.2812 EKtot = 49619.4945 EPtot = -245145.7758 BOND = 1432.7991 ANGLE = 3690.1452 DIHED = 5362.2396 1-4 NB = 1784.8378 1-4 EEL = 24450.4329 VDWAALS = 29963.7193 EELEC = -311829.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 280152.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195525.7250 EKtot = 50076.2666 EPtot = -245601.9916 BOND = 1474.9536 ANGLE = 3736.4935 DIHED = 5415.2928 1-4 NB = 1777.7818 1-4 EEL = 24373.6711 VDWAALS = 29830.1755 EELEC = -312210.3600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 280153.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195526.6393 EKtot = 49990.4050 EPtot = -245517.0444 BOND = 1403.9697 ANGLE = 3693.5933 DIHED = 5384.7003 1-4 NB = 1786.0383 1-4 EEL = 24470.2377 VDWAALS = 29692.1767 EELEC = -311947.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 280154.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195527.2595 EKtot = 49909.1753 EPtot = -245436.4347 BOND = 1344.1432 ANGLE = 3713.9738 DIHED = 5358.8782 1-4 NB = 1788.8166 1-4 EEL = 24424.5223 VDWAALS = 29673.8782 EELEC = -311740.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 280155.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195526.6419 EKtot = 49957.1720 EPtot = -245483.8139 BOND = 1392.1106 ANGLE = 3741.9087 DIHED = 5387.7704 1-4 NB = 1761.4759 1-4 EEL = 24416.3361 VDWAALS = 30284.7614 EELEC = -312468.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 280156.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195526.0531 EKtot = 49841.3131 EPtot = -245367.3662 BOND = 1408.2171 ANGLE = 3666.9333 DIHED = 5406.4734 1-4 NB = 1815.9565 1-4 EEL = 24475.8247 VDWAALS = 29656.2151 EELEC = -311796.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 280157.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195525.3469 EKtot = 49699.5369 EPtot = -245224.8838 BOND = 1452.8603 ANGLE = 3736.0987 DIHED = 5398.5553 1-4 NB = 1767.9984 1-4 EEL = 24416.5334 VDWAALS = 30257.7588 EELEC = -312254.6886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 280158.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195524.9346 EKtot = 49977.2601 EPtot = -245502.1947 BOND = 1452.3387 ANGLE = 3704.6356 DIHED = 5409.7466 1-4 NB = 1756.8814 1-4 EEL = 24335.0814 VDWAALS = 30191.5685 EELEC = -312352.4469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 280159.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195526.8490 EKtot = 50030.5039 EPtot = -245557.3529 BOND = 1420.8209 ANGLE = 3691.8068 DIHED = 5397.4665 1-4 NB = 1758.0464 1-4 EEL = 24338.7392 VDWAALS = 29556.6125 EELEC = -311720.8451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 280160.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195526.2507 EKtot = 49794.3101 EPtot = -245320.5608 BOND = 1389.5962 ANGLE = 3598.0522 DIHED = 5371.7798 1-4 NB = 1872.1761 1-4 EEL = 24551.4430 VDWAALS = 29768.0045 EELEC = -311871.6126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 280161.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195526.0125 EKtot = 50064.3977 EPtot = -245590.4101 BOND = 1369.1796 ANGLE = 3664.3191 DIHED = 5385.7886 1-4 NB = 1754.8391 1-4 EEL = 24354.7773 VDWAALS = 29965.8840 EELEC = -312085.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 280162.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195524.8342 EKtot = 49899.2990 EPtot = -245424.1332 BOND = 1415.7772 ANGLE = 3680.0388 DIHED = 5359.1366 1-4 NB = 1769.8511 1-4 EEL = 24435.0932 VDWAALS = 29725.3646 EELEC = -311809.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 280163.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195526.3572 EKtot = 50059.4199 EPtot = -245585.7771 BOND = 1347.1897 ANGLE = 3649.2166 DIHED = 5440.1708 1-4 NB = 1797.1099 1-4 EEL = 24512.7658 VDWAALS = 30146.2553 EELEC = -312478.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 280164.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195526.0539 EKtot = 49882.1756 EPtot = -245408.2295 BOND = 1396.9415 ANGLE = 3623.5816 DIHED = 5381.5444 1-4 NB = 1766.9192 1-4 EEL = 24393.6715 VDWAALS = 29435.2050 EELEC = -311406.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 280165.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195525.0400 EKtot = 49788.5820 EPtot = -245313.6220 BOND = 1400.9220 ANGLE = 3742.9518 DIHED = 5371.1191 1-4 NB = 1780.6817 1-4 EEL = 24330.9916 VDWAALS = 29843.7440 EELEC = -311784.0322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 280166.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195526.4146 EKtot = 50128.0618 EPtot = -245654.4764 BOND = 1391.4247 ANGLE = 3702.5635 DIHED = 5373.3932 1-4 NB = 1785.5543 1-4 EEL = 24346.0553 VDWAALS = 29777.0610 EELEC = -312030.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 280167.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195524.3948 EKtot = 49807.6524 EPtot = -245332.0472 BOND = 1406.3933 ANGLE = 3754.5656 DIHED = 5405.3067 1-4 NB = 1775.9974 1-4 EEL = 24435.8076 VDWAALS = 29473.6537 EELEC = -311583.7715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 280168.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195526.7356 EKtot = 49910.0978 EPtot = -245436.8334 BOND = 1473.2337 ANGLE = 3690.1238 DIHED = 5390.1550 1-4 NB = 1788.8750 1-4 EEL = 24438.4732 VDWAALS = 29968.7225 EELEC = -312186.4166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 280169.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195525.9760 EKtot = 50040.1275 EPtot = -245566.1035 BOND = 1375.0952 ANGLE = 3662.4452 DIHED = 5394.6836 1-4 NB = 1799.3494 1-4 EEL = 24369.4991 VDWAALS = 30187.0442 EELEC = -312354.2201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 280170.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -195526.4097 EKtot = 50208.6566 EPtot = -245735.0663 BOND = 1401.5423 ANGLE = 3697.0382 DIHED = 5382.0797 1-4 NB = 1763.9542 1-4 EEL = 24416.4176 VDWAALS = 30193.1622 EELEC = -312589.2606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 280171.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195525.0925 EKtot = 50022.3206 EPtot = -245547.4131 BOND = 1429.2524 ANGLE = 3723.2951 DIHED = 5344.0565 1-4 NB = 1794.7648 1-4 EEL = 24376.8088 VDWAALS = 29961.3266 EELEC = -312176.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 280172.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195526.8561 EKtot = 50065.1890 EPtot = -245592.0451 BOND = 1432.5834 ANGLE = 3729.3896 DIHED = 5374.7863 1-4 NB = 1775.6957 1-4 EEL = 24410.9882 VDWAALS = 29762.7404 EELEC = -312078.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 280173.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195526.8426 EKtot = 49937.5972 EPtot = -245464.4398 BOND = 1423.0882 ANGLE = 3748.7083 DIHED = 5425.2526 1-4 NB = 1785.1447 1-4 EEL = 24419.6151 VDWAALS = 29838.6463 EELEC = -312104.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 280174.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195526.7878 EKtot = 49735.9323 EPtot = -245262.7200 BOND = 1395.4131 ANGLE = 3731.1355 DIHED = 5408.3804 1-4 NB = 1791.6021 1-4 EEL = 24428.5141 VDWAALS = 29259.0741 EELEC = -311276.8395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 280175.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195527.0981 EKtot = 49751.2103 EPtot = -245278.3084 BOND = 1439.6201 ANGLE = 3681.3039 DIHED = 5423.8811 1-4 NB = 1750.4953 1-4 EEL = 24342.9602 VDWAALS = 29686.8214 EELEC = -311603.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 280176.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195526.7315 EKtot = 49983.1222 EPtot = -245509.8537 BOND = 1390.4562 ANGLE = 3771.5899 DIHED = 5362.2049 1-4 NB = 1781.9665 1-4 EEL = 24337.6840 VDWAALS = 29817.3671 EELEC = -311971.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 280177.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195527.0180 EKtot = 50062.6214 EPtot = -245589.6394 BOND = 1361.7675 ANGLE = 3730.7592 DIHED = 5448.7696 1-4 NB = 1779.9673 1-4 EEL = 24344.9451 VDWAALS = 29746.4634 EELEC = -312002.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 280178.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195526.5261 EKtot = 50000.5317 EPtot = -245527.0578 BOND = 1418.2182 ANGLE = 3698.0783 DIHED = 5366.8330 1-4 NB = 1771.6435 1-4 EEL = 24444.4529 VDWAALS = 29862.5692 EELEC = -312088.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 280179.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -195527.5356 EKtot = 50144.4005 EPtot = -245671.9360 BOND = 1394.0340 ANGLE = 3706.8658 DIHED = 5426.7522 1-4 NB = 1791.7751 1-4 EEL = 24405.7317 VDWAALS = 29927.2653 EELEC = -312324.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 280180.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195528.0409 EKtot = 49682.6319 EPtot = -245210.6728 BOND = 1370.4676 ANGLE = 3754.0058 DIHED = 5408.8547 1-4 NB = 1795.5574 1-4 EEL = 24441.2878 VDWAALS = 30108.0614 EELEC = -312088.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 280181.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195526.7156 EKtot = 49984.0586 EPtot = -245510.7742 BOND = 1385.4516 ANGLE = 3799.2052 DIHED = 5408.2413 1-4 NB = 1802.7531 1-4 EEL = 24401.6062 VDWAALS = 29867.4745 EELEC = -312175.5060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 280182.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195526.7548 EKtot = 50015.6787 EPtot = -245542.4334 BOND = 1394.3525 ANGLE = 3727.6200 DIHED = 5395.7181 1-4 NB = 1809.0153 1-4 EEL = 24370.8181 VDWAALS = 29749.5902 EELEC = -311989.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 280183.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195526.4617 EKtot = 49874.3637 EPtot = -245400.8254 BOND = 1364.8367 ANGLE = 3733.7390 DIHED = 5380.1417 1-4 NB = 1812.9907 1-4 EEL = 24425.4513 VDWAALS = 30222.3335 EELEC = -312340.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 280184.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195527.2286 EKtot = 49923.4115 EPtot = -245450.6401 BOND = 1397.0453 ANGLE = 3678.6174 DIHED = 5394.0017 1-4 NB = 1799.1392 1-4 EEL = 24424.5898 VDWAALS = 29934.6495 EELEC = -312078.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 280185.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195527.5852 EKtot = 49964.1660 EPtot = -245491.7513 BOND = 1363.6136 ANGLE = 3701.6183 DIHED = 5396.4220 1-4 NB = 1771.8362 1-4 EEL = 24329.5025 VDWAALS = 29692.2384 EELEC = -311746.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 280186.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -195526.3239 EKtot = 49489.8674 EPtot = -245016.1914 BOND = 1438.6033 ANGLE = 3749.0310 DIHED = 5361.7654 1-4 NB = 1757.8792 1-4 EEL = 24350.1789 VDWAALS = 30107.8437 EELEC = -311781.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 280187.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195526.5782 EKtot = 49816.3203 EPtot = -245342.8985 BOND = 1345.9784 ANGLE = 3664.8303 DIHED = 5400.7857 1-4 NB = 1788.8235 1-4 EEL = 24447.3170 VDWAALS = 30066.0621 EELEC = -312056.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 280188.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195526.9065 EKtot = 49874.9194 EPtot = -245401.8260 BOND = 1404.8143 ANGLE = 3628.2133 DIHED = 5377.7064 1-4 NB = 1813.6750 1-4 EEL = 24351.6825 VDWAALS = 29154.2699 EELEC = -311132.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 280189.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195526.0272 EKtot = 49918.1248 EPtot = -245444.1520 BOND = 1365.8962 ANGLE = 3652.3621 DIHED = 5389.1934 1-4 NB = 1811.1290 1-4 EEL = 24404.9056 VDWAALS = 30335.9016 EELEC = -312403.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 280190.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195526.1427 EKtot = 49882.0809 EPtot = -245408.2236 BOND = 1396.9773 ANGLE = 3718.9410 DIHED = 5377.7169 1-4 NB = 1800.1181 1-4 EEL = 24439.4346 VDWAALS = 29732.0958 EELEC = -311873.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 280191.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195525.8189 EKtot = 50037.1814 EPtot = -245563.0003 BOND = 1381.6312 ANGLE = 3666.5836 DIHED = 5392.2132 1-4 NB = 1804.6371 1-4 EEL = 24376.5862 VDWAALS = 30328.4857 EELEC = -312513.1373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 280192.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195523.8875 EKtot = 49686.9793 EPtot = -245210.8667 BOND = 1415.0845 ANGLE = 3679.4738 DIHED = 5380.5699 1-4 NB = 1797.7782 1-4 EEL = 24430.7156 VDWAALS = 29975.3907 EELEC = -311889.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 280193.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195527.1627 EKtot = 49908.5432 EPtot = -245435.7058 BOND = 1349.8957 ANGLE = 3683.6559 DIHED = 5399.8006 1-4 NB = 1783.4704 1-4 EEL = 24481.6920 VDWAALS = 30176.5506 EELEC = -312310.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 280194.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -195527.7651 EKtot = 50159.7945 EPtot = -245687.5596 BOND = 1341.6514 ANGLE = 3677.0228 DIHED = 5372.9209 1-4 NB = 1770.3706 1-4 EEL = 24469.4759 VDWAALS = 29837.1415 EELEC = -312156.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 280195.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195526.1849 EKtot = 49954.5626 EPtot = -245480.7475 BOND = 1385.6499 ANGLE = 3655.6669 DIHED = 5417.0676 1-4 NB = 1795.2138 1-4 EEL = 24496.9204 VDWAALS = 29918.1769 EELEC = -312149.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 280196.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195525.9784 EKtot = 49814.3172 EPtot = -245340.2956 BOND = 1438.5231 ANGLE = 3693.8139 DIHED = 5359.8925 1-4 NB = 1785.9927 1-4 EEL = 24428.2596 VDWAALS = 29583.4912 EELEC = -311630.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 280197.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195524.0761 EKtot = 49858.0580 EPtot = -245382.1341 BOND = 1363.0962 ANGLE = 3674.2349 DIHED = 5389.8362 1-4 NB = 1783.9569 1-4 EEL = 24431.5136 VDWAALS = 29831.6849 EELEC = -311856.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 280198.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195525.9018 EKtot = 49750.1265 EPtot = -245276.0283 BOND = 1357.8357 ANGLE = 3669.9702 DIHED = 5364.8596 1-4 NB = 1829.5663 1-4 EEL = 24462.0652 VDWAALS = 29443.9678 EELEC = -311404.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 280199.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195527.3466 EKtot = 49966.1792 EPtot = -245493.5258 BOND = 1334.4856 ANGLE = 3713.4046 DIHED = 5373.7732 1-4 NB = 1827.0794 1-4 EEL = 24419.6231 VDWAALS = 29804.8907 EELEC = -311966.7822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 280200.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195527.1745 EKtot = 49871.4292 EPtot = -245398.6037 BOND = 1333.2901 ANGLE = 3778.9679 DIHED = 5353.3336 1-4 NB = 1789.1172 1-4 EEL = 24414.1161 VDWAALS = 29687.3950 EELEC = -311754.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 280201.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195526.5010 EKtot = 49755.3051 EPtot = -245281.8061 BOND = 1408.5902 ANGLE = 3603.8245 DIHED = 5446.6010 1-4 NB = 1753.4256 1-4 EEL = 24399.1921 VDWAALS = 29834.6755 EELEC = -311728.1151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 280202.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195525.8335 EKtot = 49813.4304 EPtot = -245339.2638 BOND = 1414.7903 ANGLE = 3689.4675 DIHED = 5393.4243 1-4 NB = 1801.7533 1-4 EEL = 24413.7658 VDWAALS = 29685.3157 EELEC = -311737.7807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 280203.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195526.7492 EKtot = 50053.9460 EPtot = -245580.6952 BOND = 1309.6645 ANGLE = 3743.5496 DIHED = 5366.5449 1-4 NB = 1796.6891 1-4 EEL = 24434.3990 VDWAALS = 29910.3958 EELEC = -312141.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 280204.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195526.6053 EKtot = 50062.5943 EPtot = -245589.1996 BOND = 1455.3343 ANGLE = 3628.0715 DIHED = 5384.4269 1-4 NB = 1787.2195 1-4 EEL = 24359.5682 VDWAALS = 29590.9252 EELEC = -311794.7451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 280205.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195526.3014 EKtot = 49933.2440 EPtot = -245459.5454 BOND = 1343.6326 ANGLE = 3732.1592 DIHED = 5434.2428 1-4 NB = 1808.4668 1-4 EEL = 24445.5180 VDWAALS = 29903.4506 EELEC = -312127.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 280206.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195526.2447 EKtot = 49730.2711 EPtot = -245256.5158 BOND = 1449.4847 ANGLE = 3634.9204 DIHED = 5410.5358 1-4 NB = 1766.6583 1-4 EEL = 24449.9768 VDWAALS = 29999.3935 EELEC = -311967.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 280207.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -195525.9307 EKtot = 49563.8030 EPtot = -245089.7337 BOND = 1415.0362 ANGLE = 3661.8667 DIHED = 5389.7849 1-4 NB = 1811.8512 1-4 EEL = 24436.0304 VDWAALS = 29776.5076 EELEC = -311580.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 280208.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195525.8050 EKtot = 50026.0771 EPtot = -245551.8820 BOND = 1406.6874 ANGLE = 3737.5378 DIHED = 5427.2882 1-4 NB = 1803.8413 1-4 EEL = 24352.5841 VDWAALS = 29633.5388 EELEC = -311913.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 280209.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195525.8260 EKtot = 49846.9430 EPtot = -245372.7690 BOND = 1399.3927 ANGLE = 3687.5754 DIHED = 5427.5779 1-4 NB = 1767.6724 1-4 EEL = 24452.1513 VDWAALS = 29689.2942 EELEC = -311796.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 280210.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195524.9341 EKtot = 49721.1337 EPtot = -245246.0678 BOND = 1400.5558 ANGLE = 3647.7481 DIHED = 5377.6450 1-4 NB = 1811.8320 1-4 EEL = 24417.2745 VDWAALS = 29442.4676 EELEC = -311343.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 280211.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195527.0203 EKtot = 49982.4057 EPtot = -245509.4260 BOND = 1373.0825 ANGLE = 3709.4144 DIHED = 5368.3267 1-4 NB = 1753.1142 1-4 EEL = 24290.0576 VDWAALS = 30079.3127 EELEC = -312082.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 280212.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195525.1536 EKtot = 49827.2219 EPtot = -245352.3754 BOND = 1397.6216 ANGLE = 3706.4314 DIHED = 5373.0158 1-4 NB = 1795.4748 1-4 EEL = 24467.2625 VDWAALS = 29862.1308 EELEC = -311954.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 280213.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195526.2669 EKtot = 50063.1417 EPtot = -245589.4087 BOND = 1418.1737 ANGLE = 3654.6223 DIHED = 5350.4290 1-4 NB = 1778.5891 1-4 EEL = 24433.1753 VDWAALS = 29781.7587 EELEC = -312006.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 280214.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195525.7872 EKtot = 49944.6649 EPtot = -245470.4521 BOND = 1442.8659 ANGLE = 3620.7261 DIHED = 5380.0596 1-4 NB = 1777.8727 1-4 EEL = 24361.2291 VDWAALS = 29800.7989 EELEC = -311854.0044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 280215.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195526.4305 EKtot = 49731.3948 EPtot = -245257.8253 BOND = 1397.9146 ANGLE = 3697.8179 DIHED = 5389.2127 1-4 NB = 1782.5013 1-4 EEL = 24428.0819 VDWAALS = 29450.9719 EELEC = -311404.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 280216.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195528.3620 EKtot = 50128.3385 EPtot = -245656.7005 BOND = 1359.2926 ANGLE = 3680.4592 DIHED = 5390.9228 1-4 NB = 1796.8884 1-4 EEL = 24343.4813 VDWAALS = 30024.8675 EELEC = -312252.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 280217.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195525.8263 EKtot = 50029.7515 EPtot = -245555.5779 BOND = 1400.6093 ANGLE = 3628.1446 DIHED = 5358.1493 1-4 NB = 1806.6941 1-4 EEL = 24466.5145 VDWAALS = 30015.7971 EELEC = -312231.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 280218.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195524.5011 EKtot = 50081.0477 EPtot = -245605.5489 BOND = 1387.0524 ANGLE = 3631.4991 DIHED = 5342.9025 1-4 NB = 1760.1148 1-4 EEL = 24375.0030 VDWAALS = 29841.2141 EELEC = -311943.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 280219.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195526.2899 EKtot = 49593.8619 EPtot = -245120.1517 BOND = 1393.1750 ANGLE = 3701.1167 DIHED = 5375.7107 1-4 NB = 1749.2687 1-4 EEL = 24336.5889 VDWAALS = 30145.0513 EELEC = -311821.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 280220.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195525.7913 EKtot = 49961.4918 EPtot = -245487.2832 BOND = 1442.2692 ANGLE = 3651.5008 DIHED = 5351.8462 1-4 NB = 1793.3245 1-4 EEL = 24358.9554 VDWAALS = 29792.0732 EELEC = -311877.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 280221.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195524.7233 EKtot = 49911.2701 EPtot = -245435.9934 BOND = 1389.8251 ANGLE = 3756.4948 DIHED = 5357.2476 1-4 NB = 1774.6708 1-4 EEL = 24441.1142 VDWAALS = 30072.7558 EELEC = -312228.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 280222.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195525.1978 EKtot = 50051.1387 EPtot = -245576.3365 BOND = 1362.6054 ANGLE = 3696.0318 DIHED = 5327.9705 1-4 NB = 1784.1164 1-4 EEL = 24441.4513 VDWAALS = 29937.0571 EELEC = -312125.5690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 280223.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195525.2395 EKtot = 49968.3829 EPtot = -245493.6224 BOND = 1399.7130 ANGLE = 3746.0402 DIHED = 5363.8953 1-4 NB = 1767.3362 1-4 EEL = 24392.1628 VDWAALS = 29780.8307 EELEC = -311943.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 280224.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195526.6532 EKtot = 50104.0536 EPtot = -245630.7069 BOND = 1342.1163 ANGLE = 3753.3763 DIHED = 5371.4828 1-4 NB = 1823.8774 1-4 EEL = 24475.2592 VDWAALS = 30041.6306 EELEC = -312438.4494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 280225.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -195526.5997 EKtot = 49672.9186 EPtot = -245199.5183 BOND = 1400.7065 ANGLE = 3752.1347 DIHED = 5389.2846 1-4 NB = 1750.4209 1-4 EEL = 24393.1260 VDWAALS = 29994.5011 EELEC = -311879.6921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 280226.000 TEMP(K) = 304.52 PRESS = 0.0 Etot = -195527.5049 EKtot = 50213.6609 EPtot = -245741.1658 BOND = 1405.6172 ANGLE = 3706.6114 DIHED = 5408.2050 1-4 NB = 1780.5118 1-4 EEL = 24430.9098 VDWAALS = 29610.0655 EELEC = -312083.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 280227.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195525.3702 EKtot = 49843.8938 EPtot = -245369.2639 BOND = 1419.3047 ANGLE = 3706.2477 DIHED = 5391.7591 1-4 NB = 1770.7186 1-4 EEL = 24412.7189 VDWAALS = 29757.5583 EELEC = -311827.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 280228.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195526.4477 EKtot = 49807.8415 EPtot = -245334.2892 BOND = 1429.3163 ANGLE = 3760.3603 DIHED = 5415.8946 1-4 NB = 1775.9392 1-4 EEL = 24374.7923 VDWAALS = 29846.6695 EELEC = -311937.2616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 280229.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195526.4147 EKtot = 49931.9037 EPtot = -245458.3184 BOND = 1383.3295 ANGLE = 3715.3188 DIHED = 5401.1947 1-4 NB = 1793.0155 1-4 EEL = 24461.3309 VDWAALS = 29869.1581 EELEC = -312081.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 280230.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195526.7459 EKtot = 50063.8787 EPtot = -245590.6245 BOND = 1421.8540 ANGLE = 3620.5915 DIHED = 5352.6259 1-4 NB = 1824.3398 1-4 EEL = 24444.0718 VDWAALS = 29849.0124 EELEC = -312103.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 280231.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195525.1805 EKtot = 49833.4456 EPtot = -245358.6261 BOND = 1438.4717 ANGLE = 3649.8491 DIHED = 5360.7561 1-4 NB = 1800.3775 1-4 EEL = 24384.4087 VDWAALS = 29884.5214 EELEC = -311877.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 280232.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195525.6916 EKtot = 50051.9709 EPtot = -245577.6625 BOND = 1387.3505 ANGLE = 3674.1385 DIHED = 5371.9064 1-4 NB = 1782.9157 1-4 EEL = 24414.1329 VDWAALS = 29686.7893 EELEC = -311894.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 280233.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195527.4513 EKtot = 50005.7540 EPtot = -245533.2053 BOND = 1325.7826 ANGLE = 3805.7592 DIHED = 5389.9714 1-4 NB = 1806.1033 1-4 EEL = 24406.6414 VDWAALS = 30045.7799 EELEC = -312313.2430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 280234.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195526.4924 EKtot = 49871.0130 EPtot = -245397.5054 BOND = 1383.7938 ANGLE = 3736.2251 DIHED = 5397.8649 1-4 NB = 1783.5441 1-4 EEL = 24385.1043 VDWAALS = 29840.2227 EELEC = -311924.2604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 280235.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195526.1280 EKtot = 49947.9006 EPtot = -245474.0286 BOND = 1331.8942 ANGLE = 3842.4661 DIHED = 5372.3238 1-4 NB = 1801.1778 1-4 EEL = 24405.1526 VDWAALS = 30273.0195 EELEC = -312500.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 280236.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195526.1867 EKtot = 49975.6948 EPtot = -245501.8815 BOND = 1419.7380 ANGLE = 3746.1590 DIHED = 5415.0618 1-4 NB = 1771.2526 1-4 EEL = 24429.7598 VDWAALS = 29707.4560 EELEC = -311991.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 280237.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195525.8653 EKtot = 49821.6262 EPtot = -245347.4915 BOND = 1408.5074 ANGLE = 3805.3408 DIHED = 5383.0230 1-4 NB = 1749.7823 1-4 EEL = 24412.8347 VDWAALS = 29975.1392 EELEC = -312082.1190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 280238.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195525.7689 EKtot = 49969.8001 EPtot = -245495.5690 BOND = 1417.4778 ANGLE = 3768.1008 DIHED = 5426.9000 1-4 NB = 1830.1404 1-4 EEL = 24489.1551 VDWAALS = 29924.1290 EELEC = -312351.4720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 280239.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195526.1875 EKtot = 50095.9716 EPtot = -245622.1591 BOND = 1404.3112 ANGLE = 3677.6167 DIHED = 5405.2529 1-4 NB = 1767.3845 1-4 EEL = 24429.7873 VDWAALS = 29924.8377 EELEC = -312231.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 280240.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195526.8638 EKtot = 49919.7798 EPtot = -245446.6436 BOND = 1430.9911 ANGLE = 3726.7730 DIHED = 5414.5493 1-4 NB = 1797.7351 1-4 EEL = 24413.3007 VDWAALS = 30098.0932 EELEC = -312328.0859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 280241.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195525.8456 EKtot = 49726.2411 EPtot = -245252.0867 BOND = 1434.7780 ANGLE = 3777.2115 DIHED = 5372.1755 1-4 NB = 1820.6487 1-4 EEL = 24443.2913 VDWAALS = 29854.0370 EELEC = -311954.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 280242.000 TEMP(K) = 304.53 PRESS = 0.0 Etot = -195526.2721 EKtot = 50215.8876 EPtot = -245742.1597 BOND = 1388.9222 ANGLE = 3695.3964 DIHED = 5387.0889 1-4 NB = 1777.2464 1-4 EEL = 24429.4832 VDWAALS = 29642.9391 EELEC = -312063.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 280243.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195527.0159 EKtot = 49894.5368 EPtot = -245421.5527 BOND = 1374.5102 ANGLE = 3751.8417 DIHED = 5395.6513 1-4 NB = 1797.0514 1-4 EEL = 24426.4946 VDWAALS = 29724.4202 EELEC = -311891.5221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 280244.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195525.8104 EKtot = 49874.3559 EPtot = -245400.1663 BOND = 1432.9473 ANGLE = 3743.9031 DIHED = 5426.4790 1-4 NB = 1771.3011 1-4 EEL = 24368.6570 VDWAALS = 29856.6796 EELEC = -312000.1335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 280245.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195526.5983 EKtot = 50002.6935 EPtot = -245529.2918 BOND = 1401.0890 ANGLE = 3754.2121 DIHED = 5400.6550 1-4 NB = 1796.3263 1-4 EEL = 24392.1590 VDWAALS = 29819.1977 EELEC = -312092.9309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 280246.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195525.8564 EKtot = 50043.8859 EPtot = -245569.7423 BOND = 1471.1607 ANGLE = 3758.2774 DIHED = 5422.1964 1-4 NB = 1790.6717 1-4 EEL = 24348.1525 VDWAALS = 29752.5649 EELEC = -312112.7660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 280247.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195525.5211 EKtot = 49867.9064 EPtot = -245393.4275 BOND = 1415.0203 ANGLE = 3805.9888 DIHED = 5408.5413 1-4 NB = 1781.8473 1-4 EEL = 24345.7532 VDWAALS = 29982.7205 EELEC = -312133.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 280248.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195527.5400 EKtot = 50057.3132 EPtot = -245584.8532 BOND = 1361.1827 ANGLE = 3698.7522 DIHED = 5413.2041 1-4 NB = 1776.6857 1-4 EEL = 24330.7800 VDWAALS = 29958.2022 EELEC = -312123.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 280249.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195526.0781 EKtot = 49868.7130 EPtot = -245394.7912 BOND = 1421.0770 ANGLE = 3752.6772 DIHED = 5415.5607 1-4 NB = 1792.9812 1-4 EEL = 24401.8276 VDWAALS = 29772.3317 EELEC = -311951.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 280250.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195525.5340 EKtot = 49664.9195 EPtot = -245190.4535 BOND = 1397.6353 ANGLE = 3821.1074 DIHED = 5393.2628 1-4 NB = 1802.5212 1-4 EEL = 24346.9288 VDWAALS = 30008.8416 EELEC = -311960.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 280251.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195525.6813 EKtot = 49731.3211 EPtot = -245257.0024 BOND = 1388.9765 ANGLE = 3708.9099 DIHED = 5400.4712 1-4 NB = 1790.2988 1-4 EEL = 24408.9049 VDWAALS = 29606.6101 EELEC = -311561.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 280252.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195526.4510 EKtot = 49938.1488 EPtot = -245464.5998 BOND = 1376.9934 ANGLE = 3695.9529 DIHED = 5440.6586 1-4 NB = 1782.0214 1-4 EEL = 24344.6586 VDWAALS = 29757.9736 EELEC = -311862.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 280253.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195526.4831 EKtot = 49934.3805 EPtot = -245460.8637 BOND = 1404.7595 ANGLE = 3691.8434 DIHED = 5391.6878 1-4 NB = 1800.8638 1-4 EEL = 24394.1068 VDWAALS = 29699.7791 EELEC = -311843.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 280254.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195526.7329 EKtot = 49998.4045 EPtot = -245525.1374 BOND = 1413.9452 ANGLE = 3736.6047 DIHED = 5411.9905 1-4 NB = 1776.2907 1-4 EEL = 24452.2901 VDWAALS = 29851.6235 EELEC = -312167.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 280255.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195525.3972 EKtot = 49983.6640 EPtot = -245509.0612 BOND = 1451.9048 ANGLE = 3847.0849 DIHED = 5432.1882 1-4 NB = 1750.8535 1-4 EEL = 24354.8450 VDWAALS = 29731.0426 EELEC = -312076.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 280256.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195527.1640 EKtot = 50093.3676 EPtot = -245620.5316 BOND = 1453.8227 ANGLE = 3715.9218 DIHED = 5389.5068 1-4 NB = 1757.1191 1-4 EEL = 24386.2023 VDWAALS = 30155.1427 EELEC = -312478.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 280257.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195526.5063 EKtot = 50045.0972 EPtot = -245571.6034 BOND = 1391.9351 ANGLE = 3790.1867 DIHED = 5398.4897 1-4 NB = 1771.7705 1-4 EEL = 24345.4826 VDWAALS = 30134.5250 EELEC = -312403.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 280258.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195524.2976 EKtot = 49733.0034 EPtot = -245257.3010 BOND = 1358.6222 ANGLE = 3775.4454 DIHED = 5401.7943 1-4 NB = 1801.2944 1-4 EEL = 24397.8429 VDWAALS = 29678.0246 EELEC = -311670.3249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 280259.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195526.2267 EKtot = 49803.1731 EPtot = -245329.3998 BOND = 1419.2034 ANGLE = 3758.2592 DIHED = 5381.0759 1-4 NB = 1772.4800 1-4 EEL = 24330.2586 VDWAALS = 29704.4892 EELEC = -311695.1660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 280260.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195525.7514 EKtot = 49951.4129 EPtot = -245477.1643 BOND = 1386.5299 ANGLE = 3721.9006 DIHED = 5402.1863 1-4 NB = 1794.0206 1-4 EEL = 24427.0861 VDWAALS = 29829.2046 EELEC = -312038.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 280261.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195525.8241 EKtot = 49838.1290 EPtot = -245363.9531 BOND = 1369.0824 ANGLE = 3729.8570 DIHED = 5406.0499 1-4 NB = 1785.4975 1-4 EEL = 24388.6264 VDWAALS = 29556.8686 EELEC = -311599.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 280262.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195526.7830 EKtot = 49918.2437 EPtot = -245445.0267 BOND = 1425.8870 ANGLE = 3702.0877 DIHED = 5358.9793 1-4 NB = 1792.9951 1-4 EEL = 24386.1448 VDWAALS = 29542.8835 EELEC = -311654.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 280263.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195525.9660 EKtot = 49810.1332 EPtot = -245336.0993 BOND = 1350.2065 ANGLE = 3793.9472 DIHED = 5390.7769 1-4 NB = 1782.1716 1-4 EEL = 24368.5221 VDWAALS = 29747.2386 EELEC = -311768.9621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 280264.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195524.8199 EKtot = 49940.7248 EPtot = -245465.5446 BOND = 1414.4962 ANGLE = 3791.2991 DIHED = 5386.8324 1-4 NB = 1802.0601 1-4 EEL = 24438.4779 VDWAALS = 30010.6746 EELEC = -312309.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 280265.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195524.8079 EKtot = 49751.5185 EPtot = -245276.3264 BOND = 1431.8845 ANGLE = 3786.9166 DIHED = 5414.9890 1-4 NB = 1776.7231 1-4 EEL = 24396.9004 VDWAALS = 29568.9451 EELEC = -311652.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 280266.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195526.1627 EKtot = 50097.6366 EPtot = -245623.7993 BOND = 1372.0753 ANGLE = 3762.9926 DIHED = 5389.3619 1-4 NB = 1772.9156 1-4 EEL = 24409.2229 VDWAALS = 29696.7429 EELEC = -312027.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 280267.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195528.3236 EKtot = 49998.6759 EPtot = -245526.9995 BOND = 1414.5606 ANGLE = 3685.9318 DIHED = 5431.1286 1-4 NB = 1782.7627 1-4 EEL = 24431.4539 VDWAALS = 29791.9219 EELEC = -312064.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 280268.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195527.4413 EKtot = 49801.4604 EPtot = -245328.9017 BOND = 1478.5688 ANGLE = 3633.4327 DIHED = 5421.3697 1-4 NB = 1776.5672 1-4 EEL = 24437.6185 VDWAALS = 29768.5942 EELEC = -311845.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 280269.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195526.5714 EKtot = 50092.6738 EPtot = -245619.2452 BOND = 1420.7526 ANGLE = 3702.3710 DIHED = 5377.5733 1-4 NB = 1789.3801 1-4 EEL = 24392.0940 VDWAALS = 30149.4292 EELEC = -312450.8454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 280270.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195526.6764 EKtot = 49930.0274 EPtot = -245456.7038 BOND = 1380.4596 ANGLE = 3756.4590 DIHED = 5356.3993 1-4 NB = 1794.1155 1-4 EEL = 24411.9068 VDWAALS = 29830.2653 EELEC = -311986.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 280271.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195527.1273 EKtot = 49937.3438 EPtot = -245464.4711 BOND = 1398.9041 ANGLE = 3693.9475 DIHED = 5374.0585 1-4 NB = 1795.8515 1-4 EEL = 24434.4961 VDWAALS = 29926.9241 EELEC = -312088.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 280272.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195527.2950 EKtot = 49862.8253 EPtot = -245390.1203 BOND = 1397.4501 ANGLE = 3700.3259 DIHED = 5404.4230 1-4 NB = 1773.5036 1-4 EEL = 24416.8929 VDWAALS = 29549.5380 EELEC = -311632.2537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 280273.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195525.4591 EKtot = 49798.4966 EPtot = -245323.9557 BOND = 1408.0017 ANGLE = 3737.3120 DIHED = 5401.3936 1-4 NB = 1768.1210 1-4 EEL = 24348.9912 VDWAALS = 30084.8093 EELEC = -312072.5845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 280274.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195526.1988 EKtot = 49730.5675 EPtot = -245256.7662 BOND = 1372.3541 ANGLE = 3690.8713 DIHED = 5424.0215 1-4 NB = 1782.1190 1-4 EEL = 24386.6542 VDWAALS = 29801.5045 EELEC = -311714.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 280275.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195525.6161 EKtot = 49870.9350 EPtot = -245396.5511 BOND = 1377.2191 ANGLE = 3705.3411 DIHED = 5386.3659 1-4 NB = 1803.4387 1-4 EEL = 24358.2655 VDWAALS = 30077.2949 EELEC = -312104.4764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 280276.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195526.6030 EKtot = 49908.8415 EPtot = -245435.4445 BOND = 1377.4625 ANGLE = 3666.9563 DIHED = 5384.4327 1-4 NB = 1802.3376 1-4 EEL = 24342.5193 VDWAALS = 29798.9748 EELEC = -311808.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 280277.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195526.0725 EKtot = 50068.5558 EPtot = -245594.6283 BOND = 1436.2936 ANGLE = 3721.8333 DIHED = 5402.4486 1-4 NB = 1785.9910 1-4 EEL = 24406.0626 VDWAALS = 29771.0375 EELEC = -312118.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 280278.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195527.0322 EKtot = 50037.6472 EPtot = -245564.6794 BOND = 1397.8829 ANGLE = 3633.0650 DIHED = 5399.2723 1-4 NB = 1799.3532 1-4 EEL = 24461.6795 VDWAALS = 29970.4604 EELEC = -312226.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 280279.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195525.4188 EKtot = 49872.9854 EPtot = -245398.4041 BOND = 1407.5451 ANGLE = 3775.4832 DIHED = 5393.9696 1-4 NB = 1782.2223 1-4 EEL = 24314.0993 VDWAALS = 29967.2246 EELEC = -312038.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 280280.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195525.0139 EKtot = 49630.2395 EPtot = -245155.2534 BOND = 1426.9663 ANGLE = 3706.1561 DIHED = 5430.7963 1-4 NB = 1778.6455 1-4 EEL = 24431.8413 VDWAALS = 29449.7908 EELEC = -311379.4496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 280281.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195526.2796 EKtot = 49773.5618 EPtot = -245299.8414 BOND = 1368.7634 ANGLE = 3647.6937 DIHED = 5396.9409 1-4 NB = 1761.8638 1-4 EEL = 24393.2513 VDWAALS = 30198.8087 EELEC = -312067.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 280282.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -195526.2483 EKtot = 49679.0573 EPtot = -245205.3056 BOND = 1411.6052 ANGLE = 3685.4014 DIHED = 5392.1665 1-4 NB = 1778.1087 1-4 EEL = 24409.7052 VDWAALS = 30140.4930 EELEC = -312022.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 280283.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195526.5375 EKtot = 50058.9866 EPtot = -245585.5241 BOND = 1393.0450 ANGLE = 3681.4015 DIHED = 5371.3874 1-4 NB = 1792.1666 1-4 EEL = 24483.4698 VDWAALS = 29603.1904 EELEC = -311910.1848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 280284.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195527.4168 EKtot = 49716.4608 EPtot = -245243.8777 BOND = 1372.8246 ANGLE = 3703.1758 DIHED = 5380.4071 1-4 NB = 1789.1689 1-4 EEL = 24330.8863 VDWAALS = 30115.2550 EELEC = -311935.5954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 280285.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195526.5723 EKtot = 49704.5304 EPtot = -245231.1027 BOND = 1379.2690 ANGLE = 3733.5249 DIHED = 5384.6118 1-4 NB = 1762.5965 1-4 EEL = 24334.1688 VDWAALS = 29762.1119 EELEC = -311587.3856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 280286.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195526.0375 EKtot = 49754.5043 EPtot = -245280.5418 BOND = 1367.3769 ANGLE = 3729.1204 DIHED = 5400.1759 1-4 NB = 1753.7402 1-4 EEL = 24418.4833 VDWAALS = 30023.3420 EELEC = -311972.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 280287.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195527.7411 EKtot = 49907.7565 EPtot = -245435.4976 BOND = 1406.5594 ANGLE = 3638.4677 DIHED = 5410.0041 1-4 NB = 1793.6541 1-4 EEL = 24401.5902 VDWAALS = 30498.8160 EELEC = -312584.5890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 280288.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195526.6476 EKtot = 50054.9595 EPtot = -245581.6072 BOND = 1360.3274 ANGLE = 3728.5305 DIHED = 5388.4578 1-4 NB = 1820.6437 1-4 EEL = 24402.8592 VDWAALS = 29763.2557 EELEC = -312045.6815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 280289.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195528.2804 EKtot = 49967.4483 EPtot = -245495.7287 BOND = 1392.1623 ANGLE = 3715.5365 DIHED = 5443.7813 1-4 NB = 1790.7334 1-4 EEL = 24405.2867 VDWAALS = 29733.1802 EELEC = -311976.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 280290.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195527.1657 EKtot = 49915.0667 EPtot = -245442.2324 BOND = 1383.4810 ANGLE = 3663.8378 DIHED = 5397.0956 1-4 NB = 1797.7854 1-4 EEL = 24449.1969 VDWAALS = 29583.3855 EELEC = -311717.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 280291.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195526.5306 EKtot = 49996.6629 EPtot = -245523.1936 BOND = 1439.8935 ANGLE = 3713.0705 DIHED = 5428.9329 1-4 NB = 1767.9119 1-4 EEL = 24435.3206 VDWAALS = 29922.5920 EELEC = -312230.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 280292.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195526.9615 EKtot = 50083.1061 EPtot = -245610.0676 BOND = 1392.5312 ANGLE = 3746.3234 DIHED = 5372.0853 1-4 NB = 1784.0962 1-4 EEL = 24334.4699 VDWAALS = 29525.2854 EELEC = -311764.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 280293.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195526.7918 EKtot = 49764.7516 EPtot = -245291.5434 BOND = 1428.0989 ANGLE = 3688.7297 DIHED = 5369.7509 1-4 NB = 1796.1078 1-4 EEL = 24402.4870 VDWAALS = 29994.3041 EELEC = -311971.0217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 280294.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195525.7228 EKtot = 49725.7263 EPtot = -245251.4492 BOND = 1409.5348 ANGLE = 3734.2547 DIHED = 5393.1811 1-4 NB = 1786.1152 1-4 EEL = 24401.5957 VDWAALS = 29796.7962 EELEC = -311772.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 280295.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195526.4254 EKtot = 49926.8605 EPtot = -245453.2859 BOND = 1376.2564 ANGLE = 3760.0631 DIHED = 5413.3736 1-4 NB = 1750.6432 1-4 EEL = 24301.8086 VDWAALS = 29915.7691 EELEC = -311971.1998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 280296.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195525.6438 EKtot = 49790.7114 EPtot = -245316.3552 BOND = 1489.6583 ANGLE = 3734.6560 DIHED = 5404.9563 1-4 NB = 1749.4299 1-4 EEL = 24343.0799 VDWAALS = 29958.3275 EELEC = -311996.4632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 280297.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195527.1564 EKtot = 49806.3867 EPtot = -245333.5432 BOND = 1427.6742 ANGLE = 3761.8494 DIHED = 5361.1425 1-4 NB = 1751.9269 1-4 EEL = 24386.0730 VDWAALS = 29780.0013 EELEC = -311802.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 280298.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195526.8555 EKtot = 49897.6421 EPtot = -245424.4976 BOND = 1431.9293 ANGLE = 3706.0189 DIHED = 5379.9435 1-4 NB = 1809.6087 1-4 EEL = 24356.4637 VDWAALS = 29519.7256 EELEC = -311628.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 280299.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195526.4446 EKtot = 49894.3681 EPtot = -245420.8127 BOND = 1441.5171 ANGLE = 3703.1186 DIHED = 5429.2431 1-4 NB = 1779.4320 1-4 EEL = 24399.7235 VDWAALS = 29528.7136 EELEC = -311702.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 280300.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195527.3826 EKtot = 49982.9387 EPtot = -245510.3213 BOND = 1458.4974 ANGLE = 3637.3436 DIHED = 5411.3525 1-4 NB = 1800.0774 1-4 EEL = 24353.2047 VDWAALS = 30018.6992 EELEC = -312189.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 280301.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195528.3323 EKtot = 50123.4483 EPtot = -245651.7806 BOND = 1435.3751 ANGLE = 3725.5014 DIHED = 5395.8314 1-4 NB = 1783.0438 1-4 EEL = 24416.1377 VDWAALS = 30153.4433 EELEC = -312561.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 280302.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195526.0518 EKtot = 49915.7786 EPtot = -245441.8304 BOND = 1398.8264 ANGLE = 3764.5697 DIHED = 5400.5120 1-4 NB = 1771.2066 1-4 EEL = 24331.1996 VDWAALS = 30012.8850 EELEC = -312121.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 280303.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195526.5281 EKtot = 49757.0116 EPtot = -245283.5397 BOND = 1352.1217 ANGLE = 3747.5120 DIHED = 5398.4878 1-4 NB = 1781.6257 1-4 EEL = 24423.4913 VDWAALS = 29868.0143 EELEC = -311854.7926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 280304.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195525.4238 EKtot = 50005.1547 EPtot = -245530.5785 BOND = 1395.8763 ANGLE = 3782.3557 DIHED = 5370.8099 1-4 NB = 1780.5096 1-4 EEL = 24347.8558 VDWAALS = 29643.4757 EELEC = -311851.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 280305.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195526.4161 EKtot = 49791.6447 EPtot = -245318.0608 BOND = 1389.6853 ANGLE = 3733.9016 DIHED = 5402.6225 1-4 NB = 1798.1641 1-4 EEL = 24389.7782 VDWAALS = 29932.2873 EELEC = -311964.4998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 280306.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195526.8879 EKtot = 50020.3442 EPtot = -245547.2322 BOND = 1400.1378 ANGLE = 3673.3962 DIHED = 5409.7034 1-4 NB = 1775.2322 1-4 EEL = 24311.2658 VDWAALS = 29804.8095 EELEC = -311921.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 280307.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -195526.9172 EKtot = 50195.2280 EPtot = -245722.1452 BOND = 1386.1060 ANGLE = 3675.9951 DIHED = 5391.5518 1-4 NB = 1782.8405 1-4 EEL = 24369.2402 VDWAALS = 30044.3157 EELEC = -312372.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 280308.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195526.4250 EKtot = 50012.9859 EPtot = -245539.4109 BOND = 1409.8970 ANGLE = 3678.2592 DIHED = 5374.7117 1-4 NB = 1806.4139 1-4 EEL = 24386.5873 VDWAALS = 30231.0043 EELEC = -312426.2842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 280309.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195526.5347 EKtot = 49907.3114 EPtot = -245433.8462 BOND = 1432.0495 ANGLE = 3620.8278 DIHED = 5386.7890 1-4 NB = 1781.2350 1-4 EEL = 24411.7012 VDWAALS = 30046.1128 EELEC = -312112.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 280310.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195527.7263 EKtot = 49882.6384 EPtot = -245410.3648 BOND = 1419.8888 ANGLE = 3712.6308 DIHED = 5403.8874 1-4 NB = 1781.8697 1-4 EEL = 24407.2490 VDWAALS = 29767.4912 EELEC = -311903.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 280311.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195526.1852 EKtot = 49872.7260 EPtot = -245398.9112 BOND = 1415.3741 ANGLE = 3684.2535 DIHED = 5392.4772 1-4 NB = 1778.2948 1-4 EEL = 24351.0001 VDWAALS = 29729.8039 EELEC = -311750.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 280312.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195525.7291 EKtot = 49832.7219 EPtot = -245358.4510 BOND = 1402.7452 ANGLE = 3727.7766 DIHED = 5380.0267 1-4 NB = 1767.1454 1-4 EEL = 24326.7323 VDWAALS = 29921.0286 EELEC = -311883.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 280313.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195527.0794 EKtot = 49914.3447 EPtot = -245441.4242 BOND = 1420.2276 ANGLE = 3719.7052 DIHED = 5382.0948 1-4 NB = 1792.4962 1-4 EEL = 24380.7831 VDWAALS = 29879.6818 EELEC = -312016.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 280314.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195525.9232 EKtot = 49734.8517 EPtot = -245260.7749 BOND = 1457.7368 ANGLE = 3702.9022 DIHED = 5364.3168 1-4 NB = 1798.9341 1-4 EEL = 24433.3168 VDWAALS = 29808.0551 EELEC = -311826.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 280315.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195524.1384 EKtot = 49979.8733 EPtot = -245504.0117 BOND = 1423.3318 ANGLE = 3729.7040 DIHED = 5366.4236 1-4 NB = 1796.1340 1-4 EEL = 24382.6756 VDWAALS = 30161.5632 EELEC = -312363.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 280316.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195527.4090 EKtot = 49956.7973 EPtot = -245484.2063 BOND = 1412.0976 ANGLE = 3719.3273 DIHED = 5381.2997 1-4 NB = 1786.9696 1-4 EEL = 24347.6141 VDWAALS = 30097.7111 EELEC = -312229.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 280317.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -195526.5972 EKtot = 50205.6928 EPtot = -245732.2900 BOND = 1397.7630 ANGLE = 3731.1513 DIHED = 5396.8236 1-4 NB = 1785.0588 1-4 EEL = 24381.9176 VDWAALS = 29560.7473 EELEC = -311985.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 280318.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195527.4656 EKtot = 50111.1892 EPtot = -245638.6548 BOND = 1355.7538 ANGLE = 3740.1328 DIHED = 5435.9482 1-4 NB = 1773.9017 1-4 EEL = 24384.3910 VDWAALS = 29670.0985 EELEC = -311998.8809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 280319.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -195528.3922 EKtot = 50153.4029 EPtot = -245681.7951 BOND = 1351.4255 ANGLE = 3716.1353 DIHED = 5418.3593 1-4 NB = 1787.3486 1-4 EEL = 24351.5250 VDWAALS = 30450.5160 EELEC = -312757.1048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 280320.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195527.5236 EKtot = 49963.0518 EPtot = -245490.5754 BOND = 1371.2382 ANGLE = 3675.6279 DIHED = 5413.7664 1-4 NB = 1799.3775 1-4 EEL = 24344.9145 VDWAALS = 29176.4344 EELEC = -311271.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 280321.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195527.4394 EKtot = 49935.2675 EPtot = -245462.7069 BOND = 1401.6984 ANGLE = 3679.7306 DIHED = 5416.0995 1-4 NB = 1808.3179 1-4 EEL = 24432.1880 VDWAALS = 29986.6150 EELEC = -312187.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 280322.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195527.1215 EKtot = 50116.3237 EPtot = -245643.4451 BOND = 1402.8085 ANGLE = 3709.3993 DIHED = 5410.0071 1-4 NB = 1796.9393 1-4 EEL = 24345.1535 VDWAALS = 30063.6074 EELEC = -312371.3603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 280323.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195526.0287 EKtot = 49974.2307 EPtot = -245500.2593 BOND = 1426.6606 ANGLE = 3728.9746 DIHED = 5435.1760 1-4 NB = 1790.8766 1-4 EEL = 24339.5889 VDWAALS = 30128.5608 EELEC = -312350.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 280324.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195527.1860 EKtot = 50136.8942 EPtot = -245664.0802 BOND = 1392.1905 ANGLE = 3608.7682 DIHED = 5383.4482 1-4 NB = 1763.0536 1-4 EEL = 24391.7592 VDWAALS = 29791.4651 EELEC = -311994.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 280325.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195525.7591 EKtot = 49885.9238 EPtot = -245411.6828 BOND = 1406.1229 ANGLE = 3696.9592 DIHED = 5379.1421 1-4 NB = 1776.8688 1-4 EEL = 24349.7341 VDWAALS = 29914.2222 EELEC = -311934.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 280326.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195527.6572 EKtot = 49966.3451 EPtot = -245494.0023 BOND = 1373.2226 ANGLE = 3692.7118 DIHED = 5377.6582 1-4 NB = 1786.5708 1-4 EEL = 24409.6917 VDWAALS = 29830.6227 EELEC = -311964.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 280327.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195526.6385 EKtot = 50141.7968 EPtot = -245668.4353 BOND = 1444.8550 ANGLE = 3652.9329 DIHED = 5374.2463 1-4 NB = 1802.3195 1-4 EEL = 24313.9033 VDWAALS = 30495.8382 EELEC = -312752.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 280328.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195525.8937 EKtot = 50000.2898 EPtot = -245526.1835 BOND = 1365.1436 ANGLE = 3691.9381 DIHED = 5380.0070 1-4 NB = 1795.2247 1-4 EEL = 24423.7192 VDWAALS = 30073.5770 EELEC = -312255.7931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 280329.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195526.9173 EKtot = 50043.0854 EPtot = -245570.0027 BOND = 1360.4846 ANGLE = 3648.7434 DIHED = 5379.8658 1-4 NB = 1791.5923 1-4 EEL = 24406.3854 VDWAALS = 30049.4652 EELEC = -312206.5394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 280330.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195525.5553 EKtot = 50066.8842 EPtot = -245592.4395 BOND = 1361.9272 ANGLE = 3684.7339 DIHED = 5388.7061 1-4 NB = 1758.7453 1-4 EEL = 24333.8100 VDWAALS = 29547.2084 EELEC = -311667.5704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 280331.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195526.3104 EKtot = 49928.1415 EPtot = -245454.4519 BOND = 1359.3344 ANGLE = 3649.2363 DIHED = 5426.3165 1-4 NB = 1799.1373 1-4 EEL = 24412.2889 VDWAALS = 29990.8344 EELEC = -312091.5998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 280332.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195527.0830 EKtot = 50014.7336 EPtot = -245541.8166 BOND = 1422.9439 ANGLE = 3730.9679 DIHED = 5349.8091 1-4 NB = 1790.6155 1-4 EEL = 24416.6292 VDWAALS = 29808.9046 EELEC = -312061.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 280333.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195525.2233 EKtot = 49842.9606 EPtot = -245368.1839 BOND = 1432.1353 ANGLE = 3710.5388 DIHED = 5385.7644 1-4 NB = 1759.1996 1-4 EEL = 24402.3119 VDWAALS = 30243.4862 EELEC = -312301.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 280334.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195526.6724 EKtot = 49967.2121 EPtot = -245493.8845 BOND = 1391.4753 ANGLE = 3695.4154 DIHED = 5373.2755 1-4 NB = 1804.9406 1-4 EEL = 24395.6489 VDWAALS = 29831.6338 EELEC = -311986.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 280335.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195526.5067 EKtot = 49983.6960 EPtot = -245510.2028 BOND = 1395.3766 ANGLE = 3687.7955 DIHED = 5372.3836 1-4 NB = 1806.3996 1-4 EEL = 24436.8299 VDWAALS = 29581.4179 EELEC = -311790.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 280336.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195526.3467 EKtot = 49830.2774 EPtot = -245356.6240 BOND = 1379.0688 ANGLE = 3720.0990 DIHED = 5419.0099 1-4 NB = 1798.9390 1-4 EEL = 24423.0330 VDWAALS = 29579.1625 EELEC = -311675.9363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 280337.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195526.5570 EKtot = 49793.0968 EPtot = -245319.6538 BOND = 1426.1842 ANGLE = 3724.8466 DIHED = 5386.0668 1-4 NB = 1743.2847 1-4 EEL = 24305.4339 VDWAALS = 29619.4861 EELEC = -311524.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 280338.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195527.7467 EKtot = 49791.0896 EPtot = -245318.8363 BOND = 1410.2480 ANGLE = 3693.9305 DIHED = 5380.3847 1-4 NB = 1777.1337 1-4 EEL = 24360.0280 VDWAALS = 29746.7333 EELEC = -311687.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 280339.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195526.9805 EKtot = 50010.4237 EPtot = -245537.4042 BOND = 1444.4905 ANGLE = 3677.1054 DIHED = 5392.2835 1-4 NB = 1777.5148 1-4 EEL = 24372.9101 VDWAALS = 29993.5324 EELEC = -312195.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 280340.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195527.8808 EKtot = 49929.0470 EPtot = -245456.9278 BOND = 1376.7401 ANGLE = 3631.0049 DIHED = 5422.8808 1-4 NB = 1794.9112 1-4 EEL = 24408.6858 VDWAALS = 29979.8408 EELEC = -312070.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 280341.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195526.0006 EKtot = 49770.7623 EPtot = -245296.7629 BOND = 1420.5410 ANGLE = 3771.3624 DIHED = 5388.6904 1-4 NB = 1777.5637 1-4 EEL = 24359.0304 VDWAALS = 29714.7527 EELEC = -311728.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 280342.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195526.1344 EKtot = 50030.6962 EPtot = -245556.8307 BOND = 1415.6700 ANGLE = 3745.0776 DIHED = 5407.9053 1-4 NB = 1792.1378 1-4 EEL = 24339.2927 VDWAALS = 30375.9115 EELEC = -312632.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 280343.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195526.1963 EKtot = 49732.9040 EPtot = -245259.1003 BOND = 1424.4216 ANGLE = 3674.2496 DIHED = 5387.9486 1-4 NB = 1790.4271 1-4 EEL = 24387.9942 VDWAALS = 29713.7994 EELEC = -311637.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 280344.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195526.6859 EKtot = 49982.2212 EPtot = -245508.9072 BOND = 1435.9858 ANGLE = 3737.2020 DIHED = 5395.7240 1-4 NB = 1806.7125 1-4 EEL = 24357.0289 VDWAALS = 30239.5499 EELEC = -312481.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 280345.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195526.8642 EKtot = 50076.9923 EPtot = -245603.8565 BOND = 1360.7421 ANGLE = 3682.9871 DIHED = 5421.1078 1-4 NB = 1765.1246 1-4 EEL = 24326.0741 VDWAALS = 30116.1475 EELEC = -312276.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 280346.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195526.6304 EKtot = 49947.5318 EPtot = -245474.1622 BOND = 1401.2466 ANGLE = 3706.1266 DIHED = 5405.2625 1-4 NB = 1790.8327 1-4 EEL = 24327.0140 VDWAALS = 30141.7702 EELEC = -312246.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 280347.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195526.6261 EKtot = 49985.7869 EPtot = -245512.4130 BOND = 1418.7354 ANGLE = 3639.4220 DIHED = 5385.9202 1-4 NB = 1775.5572 1-4 EEL = 24370.2569 VDWAALS = 30151.0754 EELEC = -312253.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 280348.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195526.7287 EKtot = 49935.4031 EPtot = -245462.1318 BOND = 1375.1534 ANGLE = 3691.4695 DIHED = 5329.4623 1-4 NB = 1803.1053 1-4 EEL = 24420.1744 VDWAALS = 30116.1143 EELEC = -312197.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 280349.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195526.4862 EKtot = 49912.6046 EPtot = -245439.0908 BOND = 1427.5212 ANGLE = 3672.9296 DIHED = 5313.0078 1-4 NB = 1807.6600 1-4 EEL = 24379.8594 VDWAALS = 29611.3134 EELEC = -311651.3823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 280350.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195525.8709 EKtot = 49959.1887 EPtot = -245485.0596 BOND = 1401.0879 ANGLE = 3713.0952 DIHED = 5447.3556 1-4 NB = 1766.1152 1-4 EEL = 24351.6006 VDWAALS = 29593.2014 EELEC = -311757.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 280351.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195525.5405 EKtot = 49758.7082 EPtot = -245284.2487 BOND = 1446.8719 ANGLE = 3697.4013 DIHED = 5354.4947 1-4 NB = 1779.9129 1-4 EEL = 24406.7065 VDWAALS = 29551.5863 EELEC = -311521.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 280352.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195528.3862 EKtot = 49795.4411 EPtot = -245323.8273 BOND = 1325.4170 ANGLE = 3759.7279 DIHED = 5368.5426 1-4 NB = 1793.7305 1-4 EEL = 24410.2933 VDWAALS = 30034.3378 EELEC = -312015.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 280353.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195527.8046 EKtot = 49886.5300 EPtot = -245414.3346 BOND = 1393.1442 ANGLE = 3721.0763 DIHED = 5326.6871 1-4 NB = 1806.2726 1-4 EEL = 24364.6534 VDWAALS = 29874.3347 EELEC = -311900.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 280354.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195526.2293 EKtot = 50087.4643 EPtot = -245613.6936 BOND = 1387.0405 ANGLE = 3725.4668 DIHED = 5376.9533 1-4 NB = 1762.6095 1-4 EEL = 24365.0228 VDWAALS = 29627.4948 EELEC = -311858.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 280355.000 TEMP(K) = 304.96 PRESS = 0.0 Etot = -195527.5877 EKtot = 50286.3742 EPtot = -245813.9619 BOND = 1379.6120 ANGLE = 3645.0979 DIHED = 5350.8911 1-4 NB = 1787.4369 1-4 EEL = 24405.2092 VDWAALS = 29594.8865 EELEC = -311977.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 280356.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195525.5949 EKtot = 49807.1947 EPtot = -245332.7896 BOND = 1411.3218 ANGLE = 3759.4171 DIHED = 5395.1703 1-4 NB = 1767.9725 1-4 EEL = 24440.6944 VDWAALS = 30197.4933 EELEC = -312304.8590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 280357.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195525.8449 EKtot = 49828.3656 EPtot = -245354.2104 BOND = 1428.6844 ANGLE = 3671.6091 DIHED = 5415.2251 1-4 NB = 1801.7751 1-4 EEL = 24372.6245 VDWAALS = 29956.4955 EELEC = -312000.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 280358.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195526.1982 EKtot = 49702.0242 EPtot = -245228.2223 BOND = 1370.2412 ANGLE = 3657.1527 DIHED = 5388.0198 1-4 NB = 1793.2729 1-4 EEL = 24504.8455 VDWAALS = 29565.2070 EELEC = -311506.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 280359.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195527.3634 EKtot = 50112.2936 EPtot = -245639.6571 BOND = 1362.4719 ANGLE = 3724.0958 DIHED = 5367.5232 1-4 NB = 1766.7886 1-4 EEL = 24443.7933 VDWAALS = 29771.3732 EELEC = -312075.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 280360.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195527.2164 EKtot = 50017.7416 EPtot = -245544.9580 BOND = 1373.5555 ANGLE = 3621.4050 DIHED = 5368.7873 1-4 NB = 1793.0932 1-4 EEL = 24387.6229 VDWAALS = 29710.1113 EELEC = -311799.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 280361.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195526.2768 EKtot = 50124.3312 EPtot = -245650.6080 BOND = 1352.5924 ANGLE = 3732.9058 DIHED = 5427.1422 1-4 NB = 1800.7134 1-4 EEL = 24375.9864 VDWAALS = 30029.8593 EELEC = -312369.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 280362.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195525.8166 EKtot = 49827.8592 EPtot = -245353.6758 BOND = 1372.4641 ANGLE = 3695.1607 DIHED = 5380.1736 1-4 NB = 1786.3254 1-4 EEL = 24454.7449 VDWAALS = 30182.4182 EELEC = -312224.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 280363.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195525.5841 EKtot = 49801.3205 EPtot = -245326.9046 BOND = 1390.6312 ANGLE = 3705.7006 DIHED = 5397.7376 1-4 NB = 1798.8024 1-4 EEL = 24364.7909 VDWAALS = 29707.5825 EELEC = -311692.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 280364.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195525.9360 EKtot = 49979.7617 EPtot = -245505.6978 BOND = 1413.6139 ANGLE = 3725.8215 DIHED = 5346.9944 1-4 NB = 1796.4680 1-4 EEL = 24386.3640 VDWAALS = 29892.1327 EELEC = -312067.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 280365.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195526.3638 EKtot = 50026.0052 EPtot = -245552.3690 BOND = 1395.8828 ANGLE = 3687.4944 DIHED = 5374.5204 1-4 NB = 1759.9781 1-4 EEL = 24376.1739 VDWAALS = 29824.2459 EELEC = -311970.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 280366.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195526.2608 EKtot = 49736.8769 EPtot = -245263.1377 BOND = 1414.0831 ANGLE = 3703.1235 DIHED = 5388.2367 1-4 NB = 1768.8206 1-4 EEL = 24389.1513 VDWAALS = 29755.4733 EELEC = -311682.0261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 280367.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195527.2263 EKtot = 49970.6751 EPtot = -245497.9014 BOND = 1415.3810 ANGLE = 3691.6173 DIHED = 5369.3293 1-4 NB = 1786.8281 1-4 EEL = 24433.2154 VDWAALS = 29843.9864 EELEC = -312038.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 280368.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195526.2230 EKtot = 49718.8361 EPtot = -245245.0591 BOND = 1435.8148 ANGLE = 3634.9259 DIHED = 5407.4258 1-4 NB = 1773.2301 1-4 EEL = 24427.1225 VDWAALS = 29813.2042 EELEC = -311736.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 280369.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -195525.5984 EKtot = 49459.6934 EPtot = -244985.2918 BOND = 1403.3393 ANGLE = 3689.7498 DIHED = 5398.7092 1-4 NB = 1776.3897 1-4 EEL = 24437.3618 VDWAALS = 29657.7048 EELEC = -311348.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 280370.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195525.0727 EKtot = 49731.2289 EPtot = -245256.3016 BOND = 1432.9850 ANGLE = 3771.8966 DIHED = 5426.8421 1-4 NB = 1777.5107 1-4 EEL = 24361.1386 VDWAALS = 29686.3549 EELEC = -311713.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 280371.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195525.8358 EKtot = 49925.7939 EPtot = -245451.6297 BOND = 1391.4104 ANGLE = 3665.6503 DIHED = 5378.3655 1-4 NB = 1793.5387 1-4 EEL = 24404.7572 VDWAALS = 29916.5914 EELEC = -312001.9431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 280372.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195524.9340 EKtot = 50035.5481 EPtot = -245560.4821 BOND = 1453.9839 ANGLE = 3689.7158 DIHED = 5407.2146 1-4 NB = 1797.8838 1-4 EEL = 24413.5061 VDWAALS = 29751.5903 EELEC = -312074.3766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 280373.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195526.1025 EKtot = 49779.5744 EPtot = -245305.6769 BOND = 1435.9311 ANGLE = 3678.8505 DIHED = 5401.8007 1-4 NB = 1783.4907 1-4 EEL = 24436.5773 VDWAALS = 29628.9902 EELEC = -311671.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 280374.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195524.9682 EKtot = 49792.8727 EPtot = -245317.8408 BOND = 1372.8014 ANGLE = 3748.0628 DIHED = 5403.2697 1-4 NB = 1781.7857 1-4 EEL = 24324.7447 VDWAALS = 29703.9763 EELEC = -311652.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 280375.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195526.3248 EKtot = 49909.1037 EPtot = -245435.4284 BOND = 1382.7920 ANGLE = 3662.1528 DIHED = 5413.5672 1-4 NB = 1758.9696 1-4 EEL = 24418.0039 VDWAALS = 29901.9515 EELEC = -311972.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 280376.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195526.1284 EKtot = 50061.8099 EPtot = -245587.9383 BOND = 1330.8684 ANGLE = 3661.5723 DIHED = 5385.7796 1-4 NB = 1780.2053 1-4 EEL = 24456.2586 VDWAALS = 30090.0930 EELEC = -312292.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 280377.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195525.0567 EKtot = 50018.3316 EPtot = -245543.3883 BOND = 1371.9954 ANGLE = 3717.5657 DIHED = 5378.4258 1-4 NB = 1780.0023 1-4 EEL = 24445.2430 VDWAALS = 30219.8965 EELEC = -312456.5171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 280378.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195526.0318 EKtot = 49819.6331 EPtot = -245345.6649 BOND = 1387.3224 ANGLE = 3638.5971 DIHED = 5357.5327 1-4 NB = 1804.8650 1-4 EEL = 24350.0026 VDWAALS = 29654.0856 EELEC = -311538.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 280379.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195526.1478 EKtot = 50079.0715 EPtot = -245605.2193 BOND = 1335.9684 ANGLE = 3715.9827 DIHED = 5420.3076 1-4 NB = 1743.9538 1-4 EEL = 24385.2679 VDWAALS = 29840.2455 EELEC = -312046.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 280380.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195525.8487 EKtot = 49891.7539 EPtot = -245417.6026 BOND = 1375.9980 ANGLE = 3730.7013 DIHED = 5401.0689 1-4 NB = 1782.8216 1-4 EEL = 24412.4654 VDWAALS = 29575.8956 EELEC = -311696.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 280381.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195527.0525 EKtot = 49980.1009 EPtot = -245507.1534 BOND = 1364.0749 ANGLE = 3708.6043 DIHED = 5387.0541 1-4 NB = 1756.0943 1-4 EEL = 24389.6438 VDWAALS = 29865.0897 EELEC = -311977.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 280382.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195526.8609 EKtot = 50000.4707 EPtot = -245527.3315 BOND = 1367.8651 ANGLE = 3670.8993 DIHED = 5366.9857 1-4 NB = 1778.7574 1-4 EEL = 24359.3242 VDWAALS = 29963.5491 EELEC = -312034.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 280383.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195526.9006 EKtot = 50038.3382 EPtot = -245565.2388 BOND = 1391.3790 ANGLE = 3631.2366 DIHED = 5369.2952 1-4 NB = 1775.9463 1-4 EEL = 24477.4905 VDWAALS = 29736.7557 EELEC = -311947.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 280384.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195527.3025 EKtot = 50108.3521 EPtot = -245635.6546 BOND = 1362.0157 ANGLE = 3669.4097 DIHED = 5405.4780 1-4 NB = 1773.4109 1-4 EEL = 24401.7998 VDWAALS = 29826.8704 EELEC = -312074.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 280385.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -195527.0963 EKtot = 50143.5867 EPtot = -245670.6830 BOND = 1391.2676 ANGLE = 3707.3493 DIHED = 5403.2994 1-4 NB = 1796.0274 1-4 EEL = 24459.9371 VDWAALS = 29632.9406 EELEC = -312061.5044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 280386.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195525.4801 EKtot = 49749.3770 EPtot = -245274.8571 BOND = 1385.3676 ANGLE = 3671.2796 DIHED = 5374.3614 1-4 NB = 1784.9294 1-4 EEL = 24410.9594 VDWAALS = 29849.6233 EELEC = -311751.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 280387.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195525.1532 EKtot = 49921.2859 EPtot = -245446.4391 BOND = 1378.0884 ANGLE = 3722.2121 DIHED = 5384.2060 1-4 NB = 1785.1101 1-4 EEL = 24438.9340 VDWAALS = 29873.0760 EELEC = -312028.0657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 280388.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195527.0823 EKtot = 49831.9583 EPtot = -245359.0405 BOND = 1403.2795 ANGLE = 3724.8886 DIHED = 5399.1658 1-4 NB = 1745.1955 1-4 EEL = 24382.0029 VDWAALS = 29752.2860 EELEC = -311765.8588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 280389.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195526.0013 EKtot = 49950.6459 EPtot = -245476.6473 BOND = 1409.6121 ANGLE = 3743.8539 DIHED = 5377.2631 1-4 NB = 1784.3999 1-4 EEL = 24394.4290 VDWAALS = 30127.7551 EELEC = -312313.9603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 280390.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195523.9711 EKtot = 49745.3053 EPtot = -245269.2764 BOND = 1418.4092 ANGLE = 3787.8732 DIHED = 5402.5197 1-4 NB = 1760.8513 1-4 EEL = 24374.6678 VDWAALS = 29731.7953 EELEC = -311745.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 280391.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195525.5845 EKtot = 49844.9935 EPtot = -245370.5780 BOND = 1425.5718 ANGLE = 3679.2333 DIHED = 5382.3495 1-4 NB = 1779.2262 1-4 EEL = 24396.6358 VDWAALS = 29645.9819 EELEC = -311679.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 280392.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195527.7073 EKtot = 49976.8395 EPtot = -245504.5468 BOND = 1371.6744 ANGLE = 3670.6084 DIHED = 5397.1141 1-4 NB = 1804.6919 1-4 EEL = 24377.1428 VDWAALS = 29660.2270 EELEC = -311786.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 280393.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195524.9281 EKtot = 49856.6347 EPtot = -245381.5629 BOND = 1428.0823 ANGLE = 3661.5514 DIHED = 5355.9353 1-4 NB = 1757.1684 1-4 EEL = 24416.3134 VDWAALS = 30152.3041 EELEC = -312152.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 280394.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195525.3346 EKtot = 49905.3707 EPtot = -245430.7053 BOND = 1389.6714 ANGLE = 3727.0927 DIHED = 5398.7281 1-4 NB = 1781.3041 1-4 EEL = 24453.5126 VDWAALS = 29946.0821 EELEC = -312127.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 280395.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195525.3028 EKtot = 49709.1103 EPtot = -245234.4132 BOND = 1459.2703 ANGLE = 3609.6186 DIHED = 5369.8029 1-4 NB = 1776.7665 1-4 EEL = 24458.3335 VDWAALS = 29220.0820 EELEC = -311128.2870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 280396.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195524.6149 EKtot = 50065.4581 EPtot = -245590.0730 BOND = 1416.7847 ANGLE = 3708.2261 DIHED = 5355.2977 1-4 NB = 1771.5878 1-4 EEL = 24417.4425 VDWAALS = 29696.1491 EELEC = -311955.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 280397.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195527.4448 EKtot = 50093.4601 EPtot = -245620.9050 BOND = 1362.5953 ANGLE = 3701.2416 DIHED = 5352.1329 1-4 NB = 1776.6758 1-4 EEL = 24391.8483 VDWAALS = 29771.7129 EELEC = -311977.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 280398.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195526.7073 EKtot = 49886.0007 EPtot = -245412.7081 BOND = 1414.5465 ANGLE = 3725.8114 DIHED = 5353.3880 1-4 NB = 1801.7711 1-4 EEL = 24382.0990 VDWAALS = 29695.5376 EELEC = -311785.8617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 280399.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -195525.0965 EKtot = 49542.5793 EPtot = -245067.6758 BOND = 1389.3565 ANGLE = 3704.0259 DIHED = 5415.7069 1-4 NB = 1767.5232 1-4 EEL = 24458.2940 VDWAALS = 29717.0737 EELEC = -311519.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 280400.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195526.9991 EKtot = 49830.5726 EPtot = -245357.5717 BOND = 1380.9777 ANGLE = 3625.6286 DIHED = 5380.1512 1-4 NB = 1771.3094 1-4 EEL = 24427.8441 VDWAALS = 29367.4497 EELEC = -311310.9324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3667E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 280400.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195526.4376 EKtot = 49927.2654 EPtot = -245453.7029 BOND = 1398.1476 ANGLE = 3713.9921 DIHED = 5392.0062 1-4 NB = 1782.7597 1-4 EEL = 24388.9648 VDWAALS = 29867.3609 EELEC = -311996.9342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 280400.000 TEMP(K) = 0.86 PRESS = 0.0 Etot = 0.9117 EKtot = 142.4820 EPtot = 142.7885 BOND = 30.2735 ANGLE = 45.2299 DIHED = 26.1280 1-4 NB = 17.9316 1-4 EEL = 44.2081 VDWAALS = 236.3030 EELEC = 292.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 0.9679 Ewald error estimate: 0.5904E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 7169.72 34.54 | Nonbond 13078.23 63.00 | Bond 3.21 0.02 | Angle 30.35 0.15 | Dihedral 119.93 0.58 | Shake 117.15 0.56 | RunMD 240.07 1.16 | Other 1.07 0.01 | ------------------------------ | Total 20759.73 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 485.31 2.34 | Build List 572.07 2.76 | --------------------------------- | Total 1057.39 5.09 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7351.32 35.41 | Exclude Masked 154.43 0.74 | Other 762.45 3.67 | --------------------------------- | Total 8268.20 39.83 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 219.03 1.06 | Grid Charges 197.94 0.95 | Scalar Sum 963.75 4.64 | Gradient Sum 290.14 1.40 | FFT 2048.19 9.87 | --------------------------------- | Total 3719.05 17.91 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.65 0.13 | Image Reassign 6.44 0.03 | FFT Reassign 0.04 0.00 | ------------------------------------ | Total 33.14 0.16 | Master Setup CPU time: 0.67 seconds | Master NonSetup CPU time: 21815.68 seconds | Master Total CPU time: 21816.35 seconds 6.06 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 21893 seconds | Master Total wall time: 21894 seconds 6.08 hours