------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 05/01/2009 at 23:46:47 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod287.out | INPCRD: 121_1XCK_chainA_apo_prod286.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod287.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod287.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 =282400.000 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) = 282401.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195524.5691 EKtot = 49967.5704 EPtot = -245492.1395 BOND = 1371.6364 ANGLE = 3718.9955 DIHED = 5358.4165 1-4 NB = 1797.9383 1-4 EEL = 24393.4188 VDWAALS = 30031.4537 EELEC = -312163.9988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 282402.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195525.0299 EKtot = 50180.5253 EPtot = -245705.5552 BOND = 1406.5199 ANGLE = 3722.4277 DIHED = 5342.8884 1-4 NB = 1794.4957 1-4 EEL = 24409.5934 VDWAALS = 30118.1089 EELEC = -312499.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 282403.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195525.6435 EKtot = 50119.5137 EPtot = -245645.1572 BOND = 1441.9992 ANGLE = 3682.2543 DIHED = 5389.0241 1-4 NB = 1772.0672 1-4 EEL = 24353.0580 VDWAALS = 29830.8954 EELEC = -312114.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 282404.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195523.3082 EKtot = 49959.2987 EPtot = -245482.6069 BOND = 1393.6023 ANGLE = 3717.0798 DIHED = 5385.5062 1-4 NB = 1785.0481 1-4 EEL = 24447.1671 VDWAALS = 29817.7767 EELEC = -312028.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 282405.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195523.7131 EKtot = 50081.6499 EPtot = -245605.3630 BOND = 1360.9977 ANGLE = 3785.0757 DIHED = 5364.6988 1-4 NB = 1809.4087 1-4 EEL = 24398.3445 VDWAALS = 30008.7681 EELEC = -312332.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 282406.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195523.3969 EKtot = 49675.6585 EPtot = -245199.0554 BOND = 1385.1041 ANGLE = 3723.5466 DIHED = 5409.1198 1-4 NB = 1800.5971 1-4 EEL = 24411.4376 VDWAALS = 29580.1789 EELEC = -311509.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 282407.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195524.3005 EKtot = 49786.4878 EPtot = -245310.7883 BOND = 1363.0814 ANGLE = 3718.3642 DIHED = 5370.0356 1-4 NB = 1820.0946 1-4 EEL = 24479.3784 VDWAALS = 29672.2311 EELEC = -311733.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 282408.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195522.1148 EKtot = 49714.2291 EPtot = -245236.3439 BOND = 1349.4489 ANGLE = 3794.6469 DIHED = 5384.8726 1-4 NB = 1777.7802 1-4 EEL = 24335.0918 VDWAALS = 30030.4821 EELEC = -311908.6665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 282409.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195522.8450 EKtot = 49798.9258 EPtot = -245321.7708 BOND = 1396.2253 ANGLE = 3726.7430 DIHED = 5360.1645 1-4 NB = 1791.3686 1-4 EEL = 24418.6226 VDWAALS = 30097.9401 EELEC = -312112.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 282410.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195523.5846 EKtot = 49719.1660 EPtot = -245242.7506 BOND = 1388.5468 ANGLE = 3739.1385 DIHED = 5413.3666 1-4 NB = 1785.4720 1-4 EEL = 24371.3770 VDWAALS = 29796.4089 EELEC = -311737.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 282411.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195523.9240 EKtot = 49977.5874 EPtot = -245501.5114 BOND = 1407.3773 ANGLE = 3749.8087 DIHED = 5409.8339 1-4 NB = 1807.0677 1-4 EEL = 24389.5494 VDWAALS = 29829.5563 EELEC = -312094.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 282412.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195524.3579 EKtot = 49768.7253 EPtot = -245293.0832 BOND = 1386.4404 ANGLE = 3779.7379 DIHED = 5373.6564 1-4 NB = 1762.4181 1-4 EEL = 24366.9740 VDWAALS = 29847.1109 EELEC = -311809.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 282413.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195523.7038 EKtot = 49917.5867 EPtot = -245441.2905 BOND = 1387.9345 ANGLE = 3744.6749 DIHED = 5412.4960 1-4 NB = 1774.8475 1-4 EEL = 24436.3497 VDWAALS = 29890.7246 EELEC = -312088.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 282414.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195523.9641 EKtot = 50053.5311 EPtot = -245577.4952 BOND = 1379.8976 ANGLE = 3770.3747 DIHED = 5363.0711 1-4 NB = 1791.4237 1-4 EEL = 24370.6375 VDWAALS = 29381.3030 EELEC = -311634.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 282415.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195524.4504 EKtot = 49947.6485 EPtot = -245472.0989 BOND = 1393.6176 ANGLE = 3763.0513 DIHED = 5361.0072 1-4 NB = 1762.6372 1-4 EEL = 24373.3836 VDWAALS = 29565.7726 EELEC = -311691.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 282416.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195524.1591 EKtot = 49865.2741 EPtot = -245389.4332 BOND = 1416.0713 ANGLE = 3666.2734 DIHED = 5414.6826 1-4 NB = 1780.2109 1-4 EEL = 24356.4255 VDWAALS = 30252.4740 EELEC = -312275.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 282417.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195523.5425 EKtot = 49812.6879 EPtot = -245336.2303 BOND = 1432.4323 ANGLE = 3703.3731 DIHED = 5340.0360 1-4 NB = 1800.3520 1-4 EEL = 24401.2645 VDWAALS = 30032.9928 EELEC = -312046.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 282418.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195523.0416 EKtot = 49898.1477 EPtot = -245421.1893 BOND = 1371.2293 ANGLE = 3854.3203 DIHED = 5367.9246 1-4 NB = 1794.1178 1-4 EEL = 24413.6223 VDWAALS = 30132.8245 EELEC = -312355.2281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 282419.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195525.4113 EKtot = 49931.0085 EPtot = -245456.4198 BOND = 1419.6552 ANGLE = 3741.5552 DIHED = 5410.1623 1-4 NB = 1764.9535 1-4 EEL = 24305.0945 VDWAALS = 29899.2238 EELEC = -311997.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 282420.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195524.3266 EKtot = 49642.0318 EPtot = -245166.3584 BOND = 1443.7575 ANGLE = 3752.3293 DIHED = 5406.7304 1-4 NB = 1769.1851 1-4 EEL = 24426.1130 VDWAALS = 30057.2803 EELEC = -312021.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 282421.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195523.8427 EKtot = 49972.3695 EPtot = -245496.2122 BOND = 1465.8610 ANGLE = 3640.8889 DIHED = 5352.2793 1-4 NB = 1803.5487 1-4 EEL = 24389.9721 VDWAALS = 29653.9482 EELEC = -311802.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 282422.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195524.5335 EKtot = 49996.3114 EPtot = -245520.8449 BOND = 1386.8122 ANGLE = 3758.0083 DIHED = 5362.2629 1-4 NB = 1797.1920 1-4 EEL = 24369.7778 VDWAALS = 29797.9348 EELEC = -311992.8330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 282423.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195524.5227 EKtot = 50038.9085 EPtot = -245563.4312 BOND = 1374.5580 ANGLE = 3765.2443 DIHED = 5384.8573 1-4 NB = 1791.1735 1-4 EEL = 24373.6594 VDWAALS = 29840.4826 EELEC = -312093.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 282424.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195524.9238 EKtot = 49917.6797 EPtot = -245442.6035 BOND = 1355.3275 ANGLE = 3806.0488 DIHED = 5387.6545 1-4 NB = 1788.0613 1-4 EEL = 24408.3637 VDWAALS = 29937.5303 EELEC = -312125.5896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 282425.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195523.8561 EKtot = 49769.7801 EPtot = -245293.6362 BOND = 1443.5041 ANGLE = 3713.8185 DIHED = 5352.3816 1-4 NB = 1773.2208 1-4 EEL = 24331.8880 VDWAALS = 30067.9959 EELEC = -311976.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 282426.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195523.4947 EKtot = 49777.5280 EPtot = -245301.0226 BOND = 1473.0775 ANGLE = 3698.6673 DIHED = 5352.3605 1-4 NB = 1780.0547 1-4 EEL = 24404.4717 VDWAALS = 29629.1769 EELEC = -311638.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 282427.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195524.0582 EKtot = 49772.4197 EPtot = -245296.4779 BOND = 1393.9877 ANGLE = 3716.1124 DIHED = 5382.0432 1-4 NB = 1786.1666 1-4 EEL = 24374.7081 VDWAALS = 30145.7728 EELEC = -312095.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 282428.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195524.8593 EKtot = 50080.5033 EPtot = -245605.3626 BOND = 1397.5329 ANGLE = 3653.0348 DIHED = 5365.6394 1-4 NB = 1802.2105 1-4 EEL = 24406.3007 VDWAALS = 29953.0396 EELEC = -312183.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 282429.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195523.9839 EKtot = 49928.6912 EPtot = -245452.6750 BOND = 1466.1571 ANGLE = 3718.7275 DIHED = 5401.5431 1-4 NB = 1790.7283 1-4 EEL = 24349.3614 VDWAALS = 29590.2087 EELEC = -311769.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 282430.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195525.4446 EKtot = 50015.7208 EPtot = -245541.1654 BOND = 1437.1433 ANGLE = 3762.5476 DIHED = 5409.5692 1-4 NB = 1799.4055 1-4 EEL = 24370.3729 VDWAALS = 29786.4937 EELEC = -312106.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 282431.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195523.8870 EKtot = 49943.7955 EPtot = -245467.6825 BOND = 1430.3440 ANGLE = 3734.1106 DIHED = 5400.1656 1-4 NB = 1798.0724 1-4 EEL = 24438.3492 VDWAALS = 29868.7863 EELEC = -312137.5106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 282432.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195525.1042 EKtot = 49962.4333 EPtot = -245487.5375 BOND = 1339.6538 ANGLE = 3769.6266 DIHED = 5420.2431 1-4 NB = 1837.3679 1-4 EEL = 24375.3480 VDWAALS = 30188.8710 EELEC = -312418.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 282433.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195523.5446 EKtot = 49824.6983 EPtot = -245348.2429 BOND = 1373.4056 ANGLE = 3766.2629 DIHED = 5414.1366 1-4 NB = 1814.9838 1-4 EEL = 24482.0002 VDWAALS = 30106.3769 EELEC = -312305.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 282434.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195523.3878 EKtot = 49853.1155 EPtot = -245376.5033 BOND = 1417.3931 ANGLE = 3755.4630 DIHED = 5400.0712 1-4 NB = 1771.9536 1-4 EEL = 24477.8360 VDWAALS = 30228.0255 EELEC = -312427.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 282435.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195525.5418 EKtot = 49887.7212 EPtot = -245413.2629 BOND = 1389.3542 ANGLE = 3750.2966 DIHED = 5370.2563 1-4 NB = 1796.0054 1-4 EEL = 24438.3807 VDWAALS = 30000.3939 EELEC = -312157.9500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 282436.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195525.5842 EKtot = 49990.8925 EPtot = -245516.4767 BOND = 1395.0597 ANGLE = 3726.5816 DIHED = 5393.4110 1-4 NB = 1805.2772 1-4 EEL = 24506.9819 VDWAALS = 29600.2090 EELEC = -311943.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 282437.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195523.2426 EKtot = 49680.1019 EPtot = -245203.3445 BOND = 1428.9591 ANGLE = 3719.4348 DIHED = 5388.5454 1-4 NB = 1779.2226 1-4 EEL = 24383.7174 VDWAALS = 29754.6686 EELEC = -311657.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 282438.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195523.6225 EKtot = 49935.4830 EPtot = -245459.1054 BOND = 1413.1188 ANGLE = 3700.8223 DIHED = 5405.7855 1-4 NB = 1774.8556 1-4 EEL = 24402.6660 VDWAALS = 29965.3976 EELEC = -312121.7511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 282439.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195523.2939 EKtot = 50082.6375 EPtot = -245605.9314 BOND = 1339.5209 ANGLE = 3745.9922 DIHED = 5368.5971 1-4 NB = 1781.6996 1-4 EEL = 24445.1434 VDWAALS = 29486.4398 EELEC = -311773.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 282440.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195523.9422 EKtot = 49855.8217 EPtot = -245379.7639 BOND = 1391.8806 ANGLE = 3741.1647 DIHED = 5452.8761 1-4 NB = 1768.1617 1-4 EEL = 24415.5738 VDWAALS = 29771.2774 EELEC = -311920.6982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 282441.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -195525.8189 EKtot = 50208.6785 EPtot = -245734.4974 BOND = 1373.7749 ANGLE = 3685.2492 DIHED = 5427.2254 1-4 NB = 1818.7113 1-4 EEL = 24378.0952 VDWAALS = 29782.2443 EELEC = -312199.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 282442.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195524.0578 EKtot = 50039.5396 EPtot = -245563.5974 BOND = 1388.5816 ANGLE = 3731.0198 DIHED = 5387.6692 1-4 NB = 1798.1438 1-4 EEL = 24336.0064 VDWAALS = 29555.8062 EELEC = -311760.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 282443.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -195523.2438 EKtot = 49597.3678 EPtot = -245120.6116 BOND = 1395.6783 ANGLE = 3698.1024 DIHED = 5404.3405 1-4 NB = 1815.4663 1-4 EEL = 24409.4752 VDWAALS = 30023.4576 EELEC = -311867.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 282444.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195521.9733 EKtot = 49738.2778 EPtot = -245260.2510 BOND = 1426.6670 ANGLE = 3802.1287 DIHED = 5414.9937 1-4 NB = 1789.4065 1-4 EEL = 24388.3161 VDWAALS = 30052.7314 EELEC = -312134.4945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 282445.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195522.6607 EKtot = 49953.1583 EPtot = -245475.8190 BOND = 1401.2334 ANGLE = 3685.4601 DIHED = 5403.7844 1-4 NB = 1790.5835 1-4 EEL = 24374.0326 VDWAALS = 29993.2419 EELEC = -312124.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 282446.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195524.9597 EKtot = 49958.1611 EPtot = -245483.1208 BOND = 1381.7416 ANGLE = 3663.9866 DIHED = 5387.6617 1-4 NB = 1783.9633 1-4 EEL = 24440.4808 VDWAALS = 30173.4185 EELEC = -312314.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 282447.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195524.9328 EKtot = 49827.1675 EPtot = -245352.1003 BOND = 1423.8185 ANGLE = 3686.0471 DIHED = 5361.6055 1-4 NB = 1802.7274 1-4 EEL = 24466.7171 VDWAALS = 29622.4151 EELEC = -311715.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 282448.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195523.7761 EKtot = 49854.8798 EPtot = -245378.6559 BOND = 1405.4158 ANGLE = 3764.7793 DIHED = 5379.0340 1-4 NB = 1763.3572 1-4 EEL = 24339.5334 VDWAALS = 29880.8158 EELEC = -311911.5915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 282449.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195522.3372 EKtot = 49854.6498 EPtot = -245376.9870 BOND = 1489.9103 ANGLE = 3699.6516 DIHED = 5371.8312 1-4 NB = 1802.9772 1-4 EEL = 24391.0530 VDWAALS = 30067.9449 EELEC = -312200.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 282450.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195522.4962 EKtot = 49704.9526 EPtot = -245227.4488 BOND = 1422.7689 ANGLE = 3715.0956 DIHED = 5405.8306 1-4 NB = 1817.5061 1-4 EEL = 24448.2651 VDWAALS = 29717.3500 EELEC = -311754.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 282451.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -195523.5092 EKtot = 49600.6570 EPtot = -245124.1662 BOND = 1400.3535 ANGLE = 3691.1947 DIHED = 5413.7416 1-4 NB = 1775.5867 1-4 EEL = 24446.9722 VDWAALS = 29856.3627 EELEC = -311708.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 282452.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195523.8402 EKtot = 49884.8495 EPtot = -245408.6897 BOND = 1436.7240 ANGLE = 3731.6594 DIHED = 5406.8901 1-4 NB = 1787.1403 1-4 EEL = 24397.3785 VDWAALS = 29666.9594 EELEC = -311835.4414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 282453.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195523.7963 EKtot = 49877.6304 EPtot = -245401.4267 BOND = 1390.5511 ANGLE = 3758.6700 DIHED = 5387.6196 1-4 NB = 1786.9165 1-4 EEL = 24417.3784 VDWAALS = 29869.4033 EELEC = -312011.9657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 282454.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195523.7786 EKtot = 50003.2811 EPtot = -245527.0598 BOND = 1406.8586 ANGLE = 3688.8692 DIHED = 5403.8339 1-4 NB = 1781.6394 1-4 EEL = 24362.3346 VDWAALS = 29798.3361 EELEC = -311968.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 282455.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195524.4786 EKtot = 49994.7759 EPtot = -245519.2546 BOND = 1403.8613 ANGLE = 3761.5938 DIHED = 5398.6075 1-4 NB = 1785.2508 1-4 EEL = 24329.3673 VDWAALS = 30030.0977 EELEC = -312228.0330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 282456.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195525.0642 EKtot = 49849.5463 EPtot = -245374.6106 BOND = 1391.6684 ANGLE = 3715.7792 DIHED = 5440.3150 1-4 NB = 1780.6591 1-4 EEL = 24347.9425 VDWAALS = 29797.6549 EELEC = -311848.6295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 282457.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195523.9116 EKtot = 50136.9247 EPtot = -245660.8363 BOND = 1364.2136 ANGLE = 3744.8318 DIHED = 5385.9165 1-4 NB = 1793.3382 1-4 EEL = 24340.8140 VDWAALS = 29386.3880 EELEC = -311676.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 282458.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195523.6288 EKtot = 49968.1107 EPtot = -245491.7395 BOND = 1418.2218 ANGLE = 3730.4705 DIHED = 5394.9330 1-4 NB = 1779.3552 1-4 EEL = 24370.4317 VDWAALS = 29523.3673 EELEC = -311708.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 282459.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195524.3528 EKtot = 49950.7108 EPtot = -245475.0636 BOND = 1467.4364 ANGLE = 3679.4607 DIHED = 5362.3855 1-4 NB = 1749.5196 1-4 EEL = 24326.0066 VDWAALS = 30112.5717 EELEC = -312172.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 282460.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195523.9096 EKtot = 49723.8806 EPtot = -245247.7902 BOND = 1369.5124 ANGLE = 3776.0944 DIHED = 5373.1238 1-4 NB = 1781.9720 1-4 EEL = 24425.5962 VDWAALS = 29914.0741 EELEC = -311888.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 282461.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195522.9197 EKtot = 49908.6321 EPtot = -245431.5517 BOND = 1400.2306 ANGLE = 3676.3306 DIHED = 5420.2704 1-4 NB = 1781.5554 1-4 EEL = 24434.9322 VDWAALS = 29305.0846 EELEC = -311449.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 282462.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195524.3942 EKtot = 49818.8697 EPtot = -245343.2640 BOND = 1369.0466 ANGLE = 3668.8345 DIHED = 5407.7467 1-4 NB = 1765.4318 1-4 EEL = 24337.6554 VDWAALS = 30092.5422 EELEC = -311984.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 282463.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195523.5570 EKtot = 49986.0852 EPtot = -245509.6422 BOND = 1394.4641 ANGLE = 3724.1309 DIHED = 5363.9649 1-4 NB = 1797.5400 1-4 EEL = 24418.0148 VDWAALS = 29951.0261 EELEC = -312158.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 282464.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195523.3519 EKtot = 49996.4682 EPtot = -245519.8201 BOND = 1395.0464 ANGLE = 3746.0553 DIHED = 5370.2914 1-4 NB = 1800.8806 1-4 EEL = 24442.7365 VDWAALS = 29714.3083 EELEC = -311989.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 282465.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195524.1843 EKtot = 49967.0998 EPtot = -245491.2841 BOND = 1386.6772 ANGLE = 3676.5863 DIHED = 5382.7713 1-4 NB = 1778.5111 1-4 EEL = 24433.0215 VDWAALS = 29863.9015 EELEC = -312012.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 282466.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195524.5359 EKtot = 50067.9524 EPtot = -245592.4883 BOND = 1428.4579 ANGLE = 3662.7325 DIHED = 5404.8636 1-4 NB = 1783.0717 1-4 EEL = 24448.4958 VDWAALS = 29853.3280 EELEC = -312173.4378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 282467.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195524.4177 EKtot = 49641.6040 EPtot = -245166.0217 BOND = 1372.4185 ANGLE = 3709.2615 DIHED = 5381.0079 1-4 NB = 1782.8084 1-4 EEL = 24383.3549 VDWAALS = 29969.2115 EELEC = -311764.0845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 282468.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195523.4029 EKtot = 50043.2296 EPtot = -245566.6325 BOND = 1363.8261 ANGLE = 3784.6155 DIHED = 5369.1377 1-4 NB = 1780.3861 1-4 EEL = 24459.9594 VDWAALS = 30131.3347 EELEC = -312455.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 282469.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195523.4088 EKtot = 49852.2717 EPtot = -245375.6805 BOND = 1356.3235 ANGLE = 3752.0517 DIHED = 5372.0758 1-4 NB = 1774.7560 1-4 EEL = 24463.0834 VDWAALS = 29828.7390 EELEC = -311922.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 282470.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195524.5825 EKtot = 49877.5500 EPtot = -245402.1325 BOND = 1410.1221 ANGLE = 3719.7657 DIHED = 5379.4477 1-4 NB = 1756.4573 1-4 EEL = 24396.0506 VDWAALS = 29558.8872 EELEC = -311622.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 282471.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195522.7598 EKtot = 49644.5989 EPtot = -245167.3587 BOND = 1441.4517 ANGLE = 3757.8836 DIHED = 5386.6508 1-4 NB = 1781.1415 1-4 EEL = 24407.6928 VDWAALS = 29832.2589 EELEC = -311774.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 282472.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195524.6590 EKtot = 49736.6952 EPtot = -245261.3542 BOND = 1367.7198 ANGLE = 3660.2148 DIHED = 5420.6646 1-4 NB = 1795.3547 1-4 EEL = 24446.7725 VDWAALS = 29658.8119 EELEC = -311610.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 282473.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195525.0466 EKtot = 49799.4574 EPtot = -245324.5040 BOND = 1397.0948 ANGLE = 3594.7285 DIHED = 5398.4325 1-4 NB = 1777.1196 1-4 EEL = 24370.6994 VDWAALS = 29803.4523 EELEC = -311666.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 282474.000 TEMP(K) = 304.50 PRESS = 0.0 Etot = -195525.8713 EKtot = 50210.2628 EPtot = -245736.1341 BOND = 1396.4416 ANGLE = 3564.2381 DIHED = 5375.3447 1-4 NB = 1787.0988 1-4 EEL = 24400.3511 VDWAALS = 29741.5578 EELEC = -312001.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 282475.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195523.4909 EKtot = 49946.2703 EPtot = -245469.7612 BOND = 1379.9766 ANGLE = 3704.2096 DIHED = 5393.7664 1-4 NB = 1785.0229 1-4 EEL = 24372.8620 VDWAALS = 30064.8114 EELEC = -312170.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 282476.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195522.0116 EKtot = 49668.4332 EPtot = -245190.4448 BOND = 1429.3558 ANGLE = 3673.4981 DIHED = 5396.9192 1-4 NB = 1779.2365 1-4 EEL = 24353.5084 VDWAALS = 29603.4579 EELEC = -311426.4207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 282477.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195525.1000 EKtot = 50031.4043 EPtot = -245556.5043 BOND = 1370.0222 ANGLE = 3665.4430 DIHED = 5417.1205 1-4 NB = 1805.4267 1-4 EEL = 24447.5297 VDWAALS = 29836.5009 EELEC = -312098.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 282478.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195524.1676 EKtot = 49899.1355 EPtot = -245423.3031 BOND = 1376.0699 ANGLE = 3674.6558 DIHED = 5396.8705 1-4 NB = 1785.0361 1-4 EEL = 24366.3812 VDWAALS = 29622.8038 EELEC = -311645.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 282479.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195523.8904 EKtot = 49972.3109 EPtot = -245496.2013 BOND = 1424.8913 ANGLE = 3726.5813 DIHED = 5394.1169 1-4 NB = 1786.0315 1-4 EEL = 24346.9222 VDWAALS = 30545.4100 EELEC = -312720.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 282480.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -195523.4294 EKtot = 49496.7591 EPtot = -245020.1885 BOND = 1387.2958 ANGLE = 3746.5051 DIHED = 5420.7198 1-4 NB = 1818.0029 1-4 EEL = 24428.0135 VDWAALS = 29784.1772 EELEC = -311604.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 282481.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195522.1851 EKtot = 49668.4700 EPtot = -245190.6551 BOND = 1415.0699 ANGLE = 3733.6626 DIHED = 5370.0303 1-4 NB = 1814.2615 1-4 EEL = 24368.3180 VDWAALS = 29531.0327 EELEC = -311423.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 282482.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195524.4024 EKtot = 49994.4299 EPtot = -245518.8323 BOND = 1397.5882 ANGLE = 3656.4644 DIHED = 5411.2835 1-4 NB = 1802.8587 1-4 EEL = 24416.4393 VDWAALS = 29858.2483 EELEC = -312061.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 282483.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195524.0929 EKtot = 50120.5454 EPtot = -245644.6382 BOND = 1387.1491 ANGLE = 3710.5819 DIHED = 5390.4458 1-4 NB = 1813.9287 1-4 EEL = 24413.8093 VDWAALS = 30111.7244 EELEC = -312472.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 282484.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195523.6648 EKtot = 50040.5792 EPtot = -245564.2440 BOND = 1407.1538 ANGLE = 3768.9547 DIHED = 5412.1311 1-4 NB = 1787.6393 1-4 EEL = 24326.9286 VDWAALS = 29965.8410 EELEC = -312232.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 282485.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195523.4788 EKtot = 49823.0806 EPtot = -245346.5594 BOND = 1430.8238 ANGLE = 3714.5317 DIHED = 5426.6742 1-4 NB = 1786.2642 1-4 EEL = 24432.3208 VDWAALS = 29575.2973 EELEC = -311712.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 282486.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195523.3141 EKtot = 49849.8035 EPtot = -245373.1176 BOND = 1421.9168 ANGLE = 3774.2870 DIHED = 5402.0588 1-4 NB = 1791.9595 1-4 EEL = 24359.6647 VDWAALS = 30335.5295 EELEC = -312458.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 282487.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195525.1157 EKtot = 49897.7808 EPtot = -245422.8965 BOND = 1421.9273 ANGLE = 3727.5022 DIHED = 5450.0692 1-4 NB = 1767.5469 1-4 EEL = 24413.2021 VDWAALS = 29708.9445 EELEC = -311912.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 282488.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195525.1087 EKtot = 49989.0868 EPtot = -245514.1955 BOND = 1398.6416 ANGLE = 3764.5181 DIHED = 5381.7870 1-4 NB = 1813.5059 1-4 EEL = 24427.8056 VDWAALS = 29891.5661 EELEC = -312192.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 282489.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195523.3565 EKtot = 49968.6718 EPtot = -245492.0283 BOND = 1397.9092 ANGLE = 3717.0768 DIHED = 5402.8951 1-4 NB = 1808.0238 1-4 EEL = 24416.4159 VDWAALS = 29919.8729 EELEC = -312154.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 282490.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195522.6806 EKtot = 49925.7064 EPtot = -245448.3870 BOND = 1357.0715 ANGLE = 3831.9064 DIHED = 5390.6843 1-4 NB = 1798.1693 1-4 EEL = 24360.4485 VDWAALS = 30101.2888 EELEC = -312287.9557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 282491.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195522.5683 EKtot = 49817.5729 EPtot = -245340.1412 BOND = 1426.1031 ANGLE = 3798.3620 DIHED = 5389.1259 1-4 NB = 1789.5361 1-4 EEL = 24391.4110 VDWAALS = 30091.9139 EELEC = -312226.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 282492.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195523.7796 EKtot = 50135.6142 EPtot = -245659.3938 BOND = 1425.7741 ANGLE = 3715.4791 DIHED = 5391.9561 1-4 NB = 1789.7724 1-4 EEL = 24421.7846 VDWAALS = 30157.2360 EELEC = -312561.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 282493.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195523.3093 EKtot = 50001.6765 EPtot = -245524.9858 BOND = 1394.6259 ANGLE = 3704.0669 DIHED = 5410.9642 1-4 NB = 1813.3762 1-4 EEL = 24478.6845 VDWAALS = 29593.9801 EELEC = -311920.6837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 282494.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195523.3231 EKtot = 49863.7809 EPtot = -245387.1039 BOND = 1406.9703 ANGLE = 3751.9949 DIHED = 5414.9701 1-4 NB = 1762.8448 1-4 EEL = 24365.9496 VDWAALS = 30421.9282 EELEC = -312511.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 282495.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195524.7705 EKtot = 50102.6762 EPtot = -245627.4467 BOND = 1400.5387 ANGLE = 3677.6541 DIHED = 5412.0202 1-4 NB = 1803.4736 1-4 EEL = 24411.2229 VDWAALS = 29683.0980 EELEC = -312015.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 282496.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195523.7941 EKtot = 50053.4362 EPtot = -245577.2303 BOND = 1427.6576 ANGLE = 3802.4012 DIHED = 5372.1596 1-4 NB = 1753.2445 1-4 EEL = 24399.8032 VDWAALS = 29860.5840 EELEC = -312193.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 282497.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195525.0229 EKtot = 49929.6522 EPtot = -245454.6752 BOND = 1359.6400 ANGLE = 3751.0865 DIHED = 5393.3722 1-4 NB = 1748.8207 1-4 EEL = 24435.5627 VDWAALS = 29674.2609 EELEC = -311817.4183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 282498.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195524.5758 EKtot = 49955.2479 EPtot = -245479.8237 BOND = 1343.2933 ANGLE = 3715.9689 DIHED = 5378.0298 1-4 NB = 1804.7250 1-4 EEL = 24394.8255 VDWAALS = 29713.3469 EELEC = -311830.0130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 282499.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -195522.6679 EKtot = 49622.9048 EPtot = -245145.5727 BOND = 1449.7549 ANGLE = 3778.9819 DIHED = 5402.7856 1-4 NB = 1771.2001 1-4 EEL = 24415.7288 VDWAALS = 29947.3582 EELEC = -311911.3822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 282500.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195525.1224 EKtot = 49854.0486 EPtot = -245379.1710 BOND = 1349.6341 ANGLE = 3767.6883 DIHED = 5426.5713 1-4 NB = 1787.4986 1-4 EEL = 24440.9768 VDWAALS = 29583.0560 EELEC = -311734.5960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 282501.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195522.0641 EKtot = 49742.6112 EPtot = -245264.6753 BOND = 1450.4210 ANGLE = 3838.8324 DIHED = 5438.3731 1-4 NB = 1752.3596 1-4 EEL = 24370.0289 VDWAALS = 29705.5518 EELEC = -311820.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 282502.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195523.7977 EKtot = 49950.3870 EPtot = -245474.1848 BOND = 1408.8917 ANGLE = 3686.6728 DIHED = 5412.3698 1-4 NB = 1806.0084 1-4 EEL = 24450.1555 VDWAALS = 29347.7020 EELEC = -311585.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 282503.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195524.3791 EKtot = 50041.7301 EPtot = -245566.1093 BOND = 1413.7033 ANGLE = 3754.0491 DIHED = 5392.2736 1-4 NB = 1776.8257 1-4 EEL = 24403.6655 VDWAALS = 30103.6264 EELEC = -312410.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 282504.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195523.9763 EKtot = 49886.4006 EPtot = -245410.3769 BOND = 1403.0424 ANGLE = 3753.4154 DIHED = 5379.4370 1-4 NB = 1777.1345 1-4 EEL = 24419.1418 VDWAALS = 29653.4341 EELEC = -311795.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 282505.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195523.6069 EKtot = 50033.3018 EPtot = -245556.9087 BOND = 1444.0641 ANGLE = 3713.2147 DIHED = 5414.5796 1-4 NB = 1739.0648 1-4 EEL = 24428.3199 VDWAALS = 29442.3211 EELEC = -311738.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 282506.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -195523.5740 EKtot = 50160.0166 EPtot = -245683.5905 BOND = 1357.1721 ANGLE = 3694.9315 DIHED = 5372.0563 1-4 NB = 1775.3644 1-4 EEL = 24425.7140 VDWAALS = 30028.9056 EELEC = -312337.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 282507.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195524.3260 EKtot = 49973.6783 EPtot = -245498.0043 BOND = 1350.0933 ANGLE = 3702.2821 DIHED = 5416.0808 1-4 NB = 1815.8850 1-4 EEL = 24437.6213 VDWAALS = 29698.7351 EELEC = -311918.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 282508.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195523.9953 EKtot = 50070.3362 EPtot = -245594.3315 BOND = 1385.4182 ANGLE = 3828.4538 DIHED = 5368.2163 1-4 NB = 1802.9597 1-4 EEL = 24391.4445 VDWAALS = 29970.5734 EELEC = -312341.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 282509.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195523.6176 EKtot = 50098.1064 EPtot = -245621.7240 BOND = 1414.2572 ANGLE = 3727.6278 DIHED = 5411.2412 1-4 NB = 1786.0083 1-4 EEL = 24322.4998 VDWAALS = 29975.8097 EELEC = -312259.1680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 282510.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195524.0583 EKtot = 49949.6427 EPtot = -245473.7010 BOND = 1431.1300 ANGLE = 3724.0790 DIHED = 5390.1663 1-4 NB = 1769.8167 1-4 EEL = 24332.6640 VDWAALS = 29933.1343 EELEC = -312054.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 282511.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195525.7192 EKtot = 49900.8602 EPtot = -245426.5793 BOND = 1388.6833 ANGLE = 3732.9725 DIHED = 5357.4770 1-4 NB = 1773.8699 1-4 EEL = 24496.5380 VDWAALS = 29647.0140 EELEC = -311823.1341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 282512.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195523.8053 EKtot = 49841.7412 EPtot = -245365.5465 BOND = 1429.1186 ANGLE = 3682.4363 DIHED = 5445.6442 1-4 NB = 1773.5359 1-4 EEL = 24356.1934 VDWAALS = 29977.9690 EELEC = -312030.4440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 282513.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195524.6027 EKtot = 49802.6436 EPtot = -245327.2463 BOND = 1388.3562 ANGLE = 3650.5384 DIHED = 5409.3444 1-4 NB = 1791.4684 1-4 EEL = 24392.0476 VDWAALS = 29946.0065 EELEC = -311905.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 282514.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195523.5128 EKtot = 49840.3674 EPtot = -245363.8802 BOND = 1456.8000 ANGLE = 3728.7525 DIHED = 5429.8656 1-4 NB = 1773.7920 1-4 EEL = 24404.3382 VDWAALS = 29689.7442 EELEC = -311847.1726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 282515.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195524.1032 EKtot = 49787.9489 EPtot = -245312.0521 BOND = 1401.8140 ANGLE = 3724.5090 DIHED = 5422.1647 1-4 NB = 1777.6723 1-4 EEL = 24406.6621 VDWAALS = 29942.1014 EELEC = -311986.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 282516.000 TEMP(K) = 304.44 PRESS = 0.0 Etot = -195524.5490 EKtot = 50201.7105 EPtot = -245726.2595 BOND = 1387.6561 ANGLE = 3691.1752 DIHED = 5415.2967 1-4 NB = 1803.7764 1-4 EEL = 24449.3507 VDWAALS = 30157.1175 EELEC = -312630.6321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 282517.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195524.9180 EKtot = 49883.6313 EPtot = -245408.5492 BOND = 1394.3997 ANGLE = 3666.6840 DIHED = 5383.5714 1-4 NB = 1815.1380 1-4 EEL = 24361.0392 VDWAALS = 29703.2600 EELEC = -311732.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 282518.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195524.4997 EKtot = 49957.3091 EPtot = -245481.8087 BOND = 1417.0256 ANGLE = 3698.8852 DIHED = 5395.5765 1-4 NB = 1819.4111 1-4 EEL = 24403.0533 VDWAALS = 29604.3424 EELEC = -311820.1028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 282519.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195523.1442 EKtot = 49958.2696 EPtot = -245481.4138 BOND = 1388.4281 ANGLE = 3803.9964 DIHED = 5372.5025 1-4 NB = 1785.5512 1-4 EEL = 24325.8255 VDWAALS = 29903.7737 EELEC = -312061.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 282520.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195525.4548 EKtot = 50044.9654 EPtot = -245570.4202 BOND = 1408.6236 ANGLE = 3743.4178 DIHED = 5389.5026 1-4 NB = 1752.0891 1-4 EEL = 24375.2712 VDWAALS = 29880.1241 EELEC = -312119.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 282521.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195522.6671 EKtot = 49758.6527 EPtot = -245281.3198 BOND = 1363.3902 ANGLE = 3784.0573 DIHED = 5392.8562 1-4 NB = 1794.9335 1-4 EEL = 24483.3694 VDWAALS = 30020.7074 EELEC = -312120.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 282522.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195525.2514 EKtot = 49814.6434 EPtot = -245339.8947 BOND = 1404.5447 ANGLE = 3704.4779 DIHED = 5426.7298 1-4 NB = 1776.6730 1-4 EEL = 24386.7704 VDWAALS = 29631.2198 EELEC = -311670.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 282523.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195523.3567 EKtot = 49999.3290 EPtot = -245522.6856 BOND = 1423.0235 ANGLE = 3769.6460 DIHED = 5368.7003 1-4 NB = 1791.4535 1-4 EEL = 24388.8120 VDWAALS = 30159.6114 EELEC = -312423.9324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 282524.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -195526.0638 EKtot = 50190.8615 EPtot = -245716.9253 BOND = 1424.3025 ANGLE = 3673.6913 DIHED = 5391.1945 1-4 NB = 1798.7654 1-4 EEL = 24439.8131 VDWAALS = 29917.3876 EELEC = -312362.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 282525.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195522.7242 EKtot = 49720.5372 EPtot = -245243.2614 BOND = 1374.5605 ANGLE = 3733.6484 DIHED = 5399.4356 1-4 NB = 1784.3960 1-4 EEL = 24407.1772 VDWAALS = 29574.9852 EELEC = -311517.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 282526.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195523.6709 EKtot = 49869.6712 EPtot = -245393.3420 BOND = 1411.7139 ANGLE = 3719.6266 DIHED = 5389.0820 1-4 NB = 1805.4275 1-4 EEL = 24432.4542 VDWAALS = 29757.2129 EELEC = -311908.8590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 282527.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195523.1081 EKtot = 49833.1468 EPtot = -245356.2549 BOND = 1408.5079 ANGLE = 3712.9037 DIHED = 5357.4101 1-4 NB = 1799.3440 1-4 EEL = 24431.8462 VDWAALS = 30114.8021 EELEC = -312181.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 282528.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195524.6724 EKtot = 49895.2047 EPtot = -245419.8770 BOND = 1383.5946 ANGLE = 3753.7761 DIHED = 5361.9112 1-4 NB = 1795.3951 1-4 EEL = 24442.5716 VDWAALS = 29922.3038 EELEC = -312079.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 282529.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195523.8200 EKtot = 49985.4049 EPtot = -245509.2249 BOND = 1394.9385 ANGLE = 3699.7823 DIHED = 5376.0500 1-4 NB = 1812.5734 1-4 EEL = 24418.2992 VDWAALS = 29684.8219 EELEC = -311895.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 282530.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195524.0222 EKtot = 49984.8320 EPtot = -245508.8542 BOND = 1426.3647 ANGLE = 3729.1770 DIHED = 5385.9061 1-4 NB = 1789.3811 1-4 EEL = 24482.4413 VDWAALS = 29882.1474 EELEC = -312204.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 282531.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195522.9058 EKtot = 49844.7446 EPtot = -245367.6504 BOND = 1350.7556 ANGLE = 3775.9440 DIHED = 5423.8277 1-4 NB = 1767.1137 1-4 EEL = 24367.1127 VDWAALS = 29381.6488 EELEC = -311434.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 282532.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195523.8485 EKtot = 50061.4394 EPtot = -245585.2879 BOND = 1401.4656 ANGLE = 3736.9779 DIHED = 5449.0195 1-4 NB = 1756.7531 1-4 EEL = 24400.3574 VDWAALS = 29613.7011 EELEC = -311943.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 282533.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195524.1638 EKtot = 49764.0287 EPtot = -245288.1925 BOND = 1349.2695 ANGLE = 3674.5771 DIHED = 5378.9172 1-4 NB = 1766.6209 1-4 EEL = 24441.2925 VDWAALS = 30161.9747 EELEC = -312060.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 282534.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195524.1914 EKtot = 49836.9835 EPtot = -245361.1749 BOND = 1359.2893 ANGLE = 3710.6309 DIHED = 5407.5914 1-4 NB = 1775.9238 1-4 EEL = 24435.6258 VDWAALS = 29904.0883 EELEC = -311954.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 282535.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195524.3898 EKtot = 49949.5328 EPtot = -245473.9226 BOND = 1388.4660 ANGLE = 3734.6730 DIHED = 5376.5143 1-4 NB = 1777.9972 1-4 EEL = 24377.4110 VDWAALS = 30060.1943 EELEC = -312189.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 282536.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195524.0031 EKtot = 49754.4881 EPtot = -245278.4912 BOND = 1438.8596 ANGLE = 3651.7203 DIHED = 5405.9213 1-4 NB = 1793.9838 1-4 EEL = 24455.0774 VDWAALS = 29553.4831 EELEC = -311577.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 282537.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195524.3146 EKtot = 49659.7983 EPtot = -245184.1130 BOND = 1320.3656 ANGLE = 3727.1823 DIHED = 5415.1737 1-4 NB = 1820.7681 1-4 EEL = 24455.4691 VDWAALS = 29914.5552 EELEC = -311837.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 282538.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195525.2543 EKtot = 50091.0137 EPtot = -245616.2680 BOND = 1350.5238 ANGLE = 3782.1067 DIHED = 5391.2947 1-4 NB = 1793.7118 1-4 EEL = 24458.9229 VDWAALS = 29837.6691 EELEC = -312230.4970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 282539.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195522.1823 EKtot = 49857.0179 EPtot = -245379.2002 BOND = 1426.5312 ANGLE = 3717.7720 DIHED = 5431.7483 1-4 NB = 1815.0920 1-4 EEL = 24464.0194 VDWAALS = 29747.1374 EELEC = -311981.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 282540.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195524.4963 EKtot = 49969.7352 EPtot = -245494.2315 BOND = 1422.2259 ANGLE = 3744.0637 DIHED = 5377.2024 1-4 NB = 1797.2899 1-4 EEL = 24412.1864 VDWAALS = 29591.2457 EELEC = -311838.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 282541.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -195523.5023 EKtot = 49521.3834 EPtot = -245044.8856 BOND = 1400.7946 ANGLE = 3782.9328 DIHED = 5429.9654 1-4 NB = 1793.1070 1-4 EEL = 24417.4003 VDWAALS = 29902.3854 EELEC = -311771.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 282542.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195524.0594 EKtot = 49779.6358 EPtot = -245303.6952 BOND = 1388.5338 ANGLE = 3746.4222 DIHED = 5362.2633 1-4 NB = 1777.0829 1-4 EEL = 24385.8055 VDWAALS = 29588.4141 EELEC = -311552.2170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 282543.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195524.4977 EKtot = 49854.0325 EPtot = -245378.5302 BOND = 1387.3040 ANGLE = 3696.7180 DIHED = 5386.6712 1-4 NB = 1795.5869 1-4 EEL = 24423.6207 VDWAALS = 29686.4221 EELEC = -311754.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 282544.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195525.1096 EKtot = 50071.3502 EPtot = -245596.4597 BOND = 1364.5593 ANGLE = 3686.0517 DIHED = 5383.6569 1-4 NB = 1788.7012 1-4 EEL = 24427.1026 VDWAALS = 29988.3976 EELEC = -312234.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 282545.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195525.5719 EKtot = 49933.5837 EPtot = -245459.1556 BOND = 1406.1227 ANGLE = 3704.3445 DIHED = 5362.5908 1-4 NB = 1771.7972 1-4 EEL = 24423.2969 VDWAALS = 30166.1347 EELEC = -312293.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 282546.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195525.0166 EKtot = 49850.1854 EPtot = -245375.2020 BOND = 1389.6594 ANGLE = 3747.4882 DIHED = 5378.3193 1-4 NB = 1801.1646 1-4 EEL = 24427.4001 VDWAALS = 29999.6072 EELEC = -312118.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 282547.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195523.1837 EKtot = 49842.3385 EPtot = -245365.5222 BOND = 1425.7745 ANGLE = 3748.6118 DIHED = 5393.1874 1-4 NB = 1794.3754 1-4 EEL = 24394.4405 VDWAALS = 29615.1364 EELEC = -311737.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 282548.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195523.3681 EKtot = 49674.7892 EPtot = -245198.1572 BOND = 1443.1290 ANGLE = 3714.0547 DIHED = 5351.0522 1-4 NB = 1787.3566 1-4 EEL = 24397.2809 VDWAALS = 29820.1298 EELEC = -311711.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 282549.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195523.6478 EKtot = 49804.2179 EPtot = -245327.8657 BOND = 1385.6552 ANGLE = 3800.0421 DIHED = 5402.0350 1-4 NB = 1769.4794 1-4 EEL = 24468.7512 VDWAALS = 30366.3207 EELEC = -312520.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 282550.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195524.0065 EKtot = 49959.7721 EPtot = -245483.7786 BOND = 1374.1943 ANGLE = 3731.8519 DIHED = 5470.3316 1-4 NB = 1763.2681 1-4 EEL = 24368.8945 VDWAALS = 29751.5629 EELEC = -311943.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 282551.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195524.8610 EKtot = 49991.7234 EPtot = -245516.5844 BOND = 1392.0177 ANGLE = 3661.9772 DIHED = 5403.5615 1-4 NB = 1782.5014 1-4 EEL = 24442.1102 VDWAALS = 29815.4137 EELEC = -312014.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 282552.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195523.9729 EKtot = 49825.2419 EPtot = -245349.2148 BOND = 1438.7740 ANGLE = 3696.2105 DIHED = 5418.1051 1-4 NB = 1779.9497 1-4 EEL = 24374.4189 VDWAALS = 29390.4332 EELEC = -311447.1062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 282553.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195523.5471 EKtot = 49971.3615 EPtot = -245494.9087 BOND = 1376.7711 ANGLE = 3726.6533 DIHED = 5340.2645 1-4 NB = 1749.2194 1-4 EEL = 24390.4782 VDWAALS = 29967.0097 EELEC = -312045.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 282554.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195522.8943 EKtot = 49827.3946 EPtot = -245350.2889 BOND = 1387.3733 ANGLE = 3760.0400 DIHED = 5347.9352 1-4 NB = 1799.6254 1-4 EEL = 24443.3337 VDWAALS = 29937.5974 EELEC = -312026.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 282555.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195524.3706 EKtot = 49947.7976 EPtot = -245472.1682 BOND = 1417.5738 ANGLE = 3721.5627 DIHED = 5412.2464 1-4 NB = 1789.6354 1-4 EEL = 24371.4378 VDWAALS = 29886.4800 EELEC = -312071.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 282556.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195523.6610 EKtot = 49797.8356 EPtot = -245321.4966 BOND = 1380.7493 ANGLE = 3771.6816 DIHED = 5396.9852 1-4 NB = 1805.0535 1-4 EEL = 24393.3952 VDWAALS = 29915.6028 EELEC = -311984.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 282557.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195524.5864 EKtot = 50027.0271 EPtot = -245551.6135 BOND = 1408.1270 ANGLE = 3725.2472 DIHED = 5407.3179 1-4 NB = 1806.6075 1-4 EEL = 24413.8283 VDWAALS = 29525.5486 EELEC = -311838.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 282558.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195524.8663 EKtot = 49958.3410 EPtot = -245483.2073 BOND = 1415.4947 ANGLE = 3740.1224 DIHED = 5438.8250 1-4 NB = 1811.4591 1-4 EEL = 24449.2732 VDWAALS = 30356.9172 EELEC = -312695.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 282559.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195524.2261 EKtot = 49966.4966 EPtot = -245490.7227 BOND = 1398.9425 ANGLE = 3754.1109 DIHED = 5361.8243 1-4 NB = 1796.3141 1-4 EEL = 24411.1707 VDWAALS = 30152.8894 EELEC = -312365.9746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 282560.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195524.2768 EKtot = 50128.2833 EPtot = -245652.5601 BOND = 1422.7281 ANGLE = 3751.0906 DIHED = 5424.0409 1-4 NB = 1772.3693 1-4 EEL = 24411.8856 VDWAALS = 29727.8871 EELEC = -312162.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 282561.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195522.8293 EKtot = 49844.7012 EPtot = -245367.5305 BOND = 1390.1195 ANGLE = 3750.4154 DIHED = 5354.5715 1-4 NB = 1800.6976 1-4 EEL = 24449.2201 VDWAALS = 29820.2145 EELEC = -311932.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 282562.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195524.5139 EKtot = 49835.8379 EPtot = -245360.3519 BOND = 1454.1697 ANGLE = 3717.4633 DIHED = 5428.5704 1-4 NB = 1809.5148 1-4 EEL = 24426.2088 VDWAALS = 29659.3439 EELEC = -311855.6228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 282563.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195523.7747 EKtot = 49832.4509 EPtot = -245356.2257 BOND = 1383.2679 ANGLE = 3766.2991 DIHED = 5397.8609 1-4 NB = 1772.7034 1-4 EEL = 24450.6119 VDWAALS = 29942.1927 EELEC = -312069.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 282564.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195523.9279 EKtot = 49969.4442 EPtot = -245493.3721 BOND = 1398.6509 ANGLE = 3764.0107 DIHED = 5376.7914 1-4 NB = 1769.7115 1-4 EEL = 24407.6942 VDWAALS = 29604.9172 EELEC = -311815.1480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 282565.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195523.1968 EKtot = 49922.6045 EPtot = -245445.8013 BOND = 1378.3652 ANGLE = 3770.3585 DIHED = 5436.5764 1-4 NB = 1797.5867 1-4 EEL = 24479.2390 VDWAALS = 29609.1419 EELEC = -311917.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 282566.000 TEMP(K) = 304.44 PRESS = 0.0 Etot = -195523.4377 EKtot = 50200.3873 EPtot = -245723.8250 BOND = 1396.9143 ANGLE = 3750.7501 DIHED = 5358.0985 1-4 NB = 1801.2007 1-4 EEL = 24456.0734 VDWAALS = 29900.6478 EELEC = -312387.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 282567.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195523.5380 EKtot = 49906.1555 EPtot = -245429.6935 BOND = 1409.1852 ANGLE = 3795.8113 DIHED = 5405.7638 1-4 NB = 1779.1484 1-4 EEL = 24375.4046 VDWAALS = 29756.0302 EELEC = -311951.0370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 282568.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195525.4502 EKtot = 49932.9646 EPtot = -245458.4148 BOND = 1446.5716 ANGLE = 3685.0803 DIHED = 5369.6259 1-4 NB = 1785.6975 1-4 EEL = 24446.0956 VDWAALS = 30107.0955 EELEC = -312298.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 282569.000 TEMP(K) = 304.43 PRESS = 0.0 Etot = -195526.0422 EKtot = 50200.0381 EPtot = -245726.0804 BOND = 1393.7686 ANGLE = 3652.1225 DIHED = 5385.7185 1-4 NB = 1809.5333 1-4 EEL = 24418.7902 VDWAALS = 29763.9599 EELEC = -312149.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 282570.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195524.6982 EKtot = 49983.5691 EPtot = -245508.2672 BOND = 1401.7950 ANGLE = 3770.6180 DIHED = 5378.7497 1-4 NB = 1768.7119 1-4 EEL = 24403.3418 VDWAALS = 30082.1511 EELEC = -312313.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 282571.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195524.3618 EKtot = 49959.1162 EPtot = -245483.4780 BOND = 1399.3413 ANGLE = 3717.0547 DIHED = 5346.2419 1-4 NB = 1780.4021 1-4 EEL = 24381.2065 VDWAALS = 30117.3581 EELEC = -312225.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 282572.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195524.5211 EKtot = 50112.7922 EPtot = -245637.3133 BOND = 1402.5021 ANGLE = 3727.5156 DIHED = 5399.2862 1-4 NB = 1795.3082 1-4 EEL = 24349.3049 VDWAALS = 29811.0162 EELEC = -312122.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 282573.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195524.1624 EKtot = 50105.2683 EPtot = -245629.4307 BOND = 1410.7711 ANGLE = 3722.6795 DIHED = 5397.9185 1-4 NB = 1802.4813 1-4 EEL = 24401.9663 VDWAALS = 30571.8071 EELEC = -312937.0546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 282574.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195523.2723 EKtot = 49858.7636 EPtot = -245382.0359 BOND = 1428.4786 ANGLE = 3728.8163 DIHED = 5429.0581 1-4 NB = 1772.5098 1-4 EEL = 24369.6027 VDWAALS = 30137.4741 EELEC = -312247.9754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 282575.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195523.0032 EKtot = 50030.6096 EPtot = -245553.6127 BOND = 1414.3574 ANGLE = 3787.8699 DIHED = 5407.1723 1-4 NB = 1781.8899 1-4 EEL = 24375.4018 VDWAALS = 29698.2955 EELEC = -312018.5996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 282576.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195524.3197 EKtot = 50041.7710 EPtot = -245566.0908 BOND = 1396.2103 ANGLE = 3712.3883 DIHED = 5411.7299 1-4 NB = 1828.2239 1-4 EEL = 24465.6842 VDWAALS = 29954.0919 EELEC = -312334.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 282577.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195523.4851 EKtot = 49981.2478 EPtot = -245504.7329 BOND = 1454.6938 ANGLE = 3829.3575 DIHED = 5400.8135 1-4 NB = 1750.0434 1-4 EEL = 24458.1147 VDWAALS = 29687.1332 EELEC = -312084.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 282578.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195524.3040 EKtot = 49962.2868 EPtot = -245486.5908 BOND = 1407.6052 ANGLE = 3721.2387 DIHED = 5426.5882 1-4 NB = 1780.1869 1-4 EEL = 24401.4100 VDWAALS = 30133.0107 EELEC = -312356.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 282579.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195523.9745 EKtot = 49821.0918 EPtot = -245345.0663 BOND = 1419.0701 ANGLE = 3651.8873 DIHED = 5389.8224 1-4 NB = 1768.7312 1-4 EEL = 24417.7356 VDWAALS = 30006.5396 EELEC = -311998.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 282580.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195523.5828 EKtot = 50114.5506 EPtot = -245638.1334 BOND = 1410.1685 ANGLE = 3685.7753 DIHED = 5407.1629 1-4 NB = 1779.6255 1-4 EEL = 24378.7954 VDWAALS = 29675.7948 EELEC = -311975.4559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 282581.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195522.8221 EKtot = 49991.4588 EPtot = -245514.2808 BOND = 1353.9046 ANGLE = 3745.1329 DIHED = 5410.3453 1-4 NB = 1793.9577 1-4 EEL = 24410.3902 VDWAALS = 29812.5370 EELEC = -312040.5485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 282582.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -195523.6636 EKtot = 50205.8954 EPtot = -245729.5590 BOND = 1381.2818 ANGLE = 3686.2061 DIHED = 5391.0603 1-4 NB = 1791.3257 1-4 EEL = 24413.9878 VDWAALS = 30207.8425 EELEC = -312601.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 282583.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195522.7146 EKtot = 49891.9622 EPtot = -245414.6768 BOND = 1414.6081 ANGLE = 3637.6353 DIHED = 5374.3588 1-4 NB = 1773.8020 1-4 EEL = 24354.4840 VDWAALS = 29657.9228 EELEC = -311627.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 282584.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -195521.1068 EKtot = 49536.8994 EPtot = -245058.0061 BOND = 1366.2209 ANGLE = 3746.0147 DIHED = 5377.7339 1-4 NB = 1809.1222 1-4 EEL = 24384.0128 VDWAALS = 29942.1219 EELEC = -311683.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 282585.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -195523.2432 EKtot = 49546.4822 EPtot = -245069.7254 BOND = 1402.1159 ANGLE = 3707.0649 DIHED = 5368.4021 1-4 NB = 1787.3563 1-4 EEL = 24388.2564 VDWAALS = 30145.5964 EELEC = -311868.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 282586.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195524.6910 EKtot = 49730.3053 EPtot = -245254.9963 BOND = 1314.4653 ANGLE = 3689.6090 DIHED = 5405.2797 1-4 NB = 1810.8610 1-4 EEL = 24416.9549 VDWAALS = 29715.6196 EELEC = -311607.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 282587.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195522.6883 EKtot = 49689.8873 EPtot = -245212.5756 BOND = 1427.0598 ANGLE = 3738.2065 DIHED = 5423.4121 1-4 NB = 1784.1033 1-4 EEL = 24360.7970 VDWAALS = 29836.0566 EELEC = -311782.2110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 282588.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195523.2185 EKtot = 50010.2391 EPtot = -245533.4576 BOND = 1437.7281 ANGLE = 3712.8029 DIHED = 5338.2160 1-4 NB = 1793.0124 1-4 EEL = 24527.0120 VDWAALS = 29629.7015 EELEC = -311971.9304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 282589.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195522.5515 EKtot = 49795.4208 EPtot = -245317.9723 BOND = 1386.6073 ANGLE = 3707.1598 DIHED = 5385.0226 1-4 NB = 1777.5416 1-4 EEL = 24362.2066 VDWAALS = 30453.6374 EELEC = -312390.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 282590.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195524.0667 EKtot = 49876.0934 EPtot = -245400.1601 BOND = 1362.4807 ANGLE = 3669.8309 DIHED = 5416.9287 1-4 NB = 1817.0696 1-4 EEL = 24431.0310 VDWAALS = 29623.3501 EELEC = -311720.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 282591.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195525.8192 EKtot = 49882.9251 EPtot = -245408.7443 BOND = 1416.2008 ANGLE = 3689.5954 DIHED = 5370.0203 1-4 NB = 1806.6166 1-4 EEL = 24401.1313 VDWAALS = 30186.9609 EELEC = -312279.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 282592.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195524.9199 EKtot = 50120.4156 EPtot = -245645.3355 BOND = 1415.3046 ANGLE = 3627.9286 DIHED = 5415.5592 1-4 NB = 1767.8781 1-4 EEL = 24346.5535 VDWAALS = 30138.4057 EELEC = -312356.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 282593.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195524.9261 EKtot = 49838.4924 EPtot = -245363.4184 BOND = 1412.0377 ANGLE = 3708.6607 DIHED = 5421.7596 1-4 NB = 1802.8320 1-4 EEL = 24393.2919 VDWAALS = 29458.3339 EELEC = -311560.3343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 282594.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195525.6328 EKtot = 49934.1408 EPtot = -245459.7735 BOND = 1387.6694 ANGLE = 3682.1203 DIHED = 5379.2041 1-4 NB = 1804.3965 1-4 EEL = 24463.8577 VDWAALS = 30001.2243 EELEC = -312178.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 282595.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195523.8566 EKtot = 50012.4367 EPtot = -245536.2933 BOND = 1443.0677 ANGLE = 3646.0302 DIHED = 5412.6269 1-4 NB = 1815.1846 1-4 EEL = 24390.5286 VDWAALS = 29752.8516 EELEC = -311996.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 282596.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195524.7437 EKtot = 49979.3772 EPtot = -245504.1209 BOND = 1385.8104 ANGLE = 3664.0821 DIHED = 5380.3715 1-4 NB = 1814.8934 1-4 EEL = 24410.0201 VDWAALS = 30165.7245 EELEC = -312325.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 282597.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195524.0543 EKtot = 49743.1388 EPtot = -245267.1931 BOND = 1405.3462 ANGLE = 3746.8752 DIHED = 5379.0743 1-4 NB = 1772.3245 1-4 EEL = 24393.9058 VDWAALS = 30222.8347 EELEC = -312187.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 282598.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195524.4310 EKtot = 49975.4461 EPtot = -245499.8770 BOND = 1403.4083 ANGLE = 3707.2686 DIHED = 5412.1433 1-4 NB = 1812.5451 1-4 EEL = 24384.5340 VDWAALS = 30317.7138 EELEC = -312537.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 282599.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195524.7937 EKtot = 49825.5485 EPtot = -245350.3422 BOND = 1320.8540 ANGLE = 3694.7825 DIHED = 5404.5088 1-4 NB = 1811.5946 1-4 EEL = 24362.2877 VDWAALS = 29514.7124 EELEC = -311459.0822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 282600.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195524.9714 EKtot = 49768.4644 EPtot = -245293.4358 BOND = 1392.9978 ANGLE = 3718.7346 DIHED = 5394.5047 1-4 NB = 1766.6110 1-4 EEL = 24318.1572 VDWAALS = 29474.8646 EELEC = -311359.3058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 282601.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195524.2470 EKtot = 49923.9189 EPtot = -245448.1660 BOND = 1400.1250 ANGLE = 3758.4626 DIHED = 5369.7808 1-4 NB = 1800.7450 1-4 EEL = 24429.3159 VDWAALS = 29834.9891 EELEC = -312041.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 282602.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195525.5519 EKtot = 49888.4588 EPtot = -245414.0107 BOND = 1367.9931 ANGLE = 3699.3012 DIHED = 5410.3885 1-4 NB = 1778.7123 1-4 EEL = 24392.7621 VDWAALS = 30202.6983 EELEC = -312265.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 282603.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195526.3642 EKtot = 50049.4293 EPtot = -245575.7935 BOND = 1387.6678 ANGLE = 3641.1561 DIHED = 5396.0887 1-4 NB = 1784.8199 1-4 EEL = 24356.1353 VDWAALS = 30337.8578 EELEC = -312479.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 282604.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195523.6082 EKtot = 50071.0111 EPtot = -245594.6192 BOND = 1420.1217 ANGLE = 3670.8256 DIHED = 5339.9490 1-4 NB = 1779.4345 1-4 EEL = 24416.1873 VDWAALS = 29921.0262 EELEC = -312142.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 282605.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195525.5281 EKtot = 49933.4980 EPtot = -245459.0261 BOND = 1342.0234 ANGLE = 3673.7784 DIHED = 5379.0509 1-4 NB = 1803.7670 1-4 EEL = 24413.7846 VDWAALS = 29808.7248 EELEC = -311880.1552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 282606.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195524.0222 EKtot = 49802.3276 EPtot = -245326.3498 BOND = 1408.6329 ANGLE = 3689.9083 DIHED = 5426.8709 1-4 NB = 1766.4031 1-4 EEL = 24391.3386 VDWAALS = 30006.8787 EELEC = -312016.3823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 282607.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195523.5142 EKtot = 49897.5232 EPtot = -245421.0374 BOND = 1418.5875 ANGLE = 3642.0376 DIHED = 5376.2153 1-4 NB = 1778.3806 1-4 EEL = 24376.2473 VDWAALS = 30173.7518 EELEC = -312186.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 282608.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195523.6254 EKtot = 50114.7654 EPtot = -245638.3908 BOND = 1408.0255 ANGLE = 3683.2052 DIHED = 5364.8866 1-4 NB = 1766.6579 1-4 EEL = 24364.9140 VDWAALS = 29806.1186 EELEC = -312032.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 282609.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195525.4632 EKtot = 49994.9384 EPtot = -245520.4016 BOND = 1425.4089 ANGLE = 3667.8864 DIHED = 5373.4338 1-4 NB = 1816.2060 1-4 EEL = 24383.3442 VDWAALS = 29855.7524 EELEC = -312042.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 282610.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195523.8241 EKtot = 49690.3661 EPtot = -245214.1902 BOND = 1375.0024 ANGLE = 3751.2273 DIHED = 5390.9312 1-4 NB = 1815.9664 1-4 EEL = 24430.6229 VDWAALS = 29910.3906 EELEC = -311888.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 282611.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195524.2800 EKtot = 50024.2535 EPtot = -245548.5335 BOND = 1405.5533 ANGLE = 3773.7461 DIHED = 5444.3257 1-4 NB = 1790.0116 1-4 EEL = 24374.4342 VDWAALS = 29740.9838 EELEC = -312077.5882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 282612.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195523.9631 EKtot = 49890.5195 EPtot = -245414.4826 BOND = 1429.5040 ANGLE = 3720.8009 DIHED = 5379.5646 1-4 NB = 1787.3534 1-4 EEL = 24370.1568 VDWAALS = 29418.0042 EELEC = -311519.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 282613.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195524.6737 EKtot = 49786.8404 EPtot = -245311.5142 BOND = 1421.5836 ANGLE = 3818.9697 DIHED = 5338.6122 1-4 NB = 1776.6128 1-4 EEL = 24337.7244 VDWAALS = 29942.9497 EELEC = -311947.9666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 282614.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195524.8322 EKtot = 50121.1855 EPtot = -245646.0176 BOND = 1427.7670 ANGLE = 3745.7799 DIHED = 5383.6822 1-4 NB = 1784.0051 1-4 EEL = 24450.3824 VDWAALS = 30144.4090 EELEC = -312582.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 282615.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195524.2221 EKtot = 50070.3647 EPtot = -245594.5868 BOND = 1422.3121 ANGLE = 3747.5873 DIHED = 5352.2093 1-4 NB = 1777.8921 1-4 EEL = 24338.1085 VDWAALS = 29819.6501 EELEC = -312052.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 282616.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195524.9056 EKtot = 50035.5897 EPtot = -245560.4952 BOND = 1432.3340 ANGLE = 3661.7124 DIHED = 5384.1799 1-4 NB = 1752.7690 1-4 EEL = 24418.2061 VDWAALS = 29946.9367 EELEC = -312156.6331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 282617.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195524.8413 EKtot = 50048.3050 EPtot = -245573.1464 BOND = 1408.6224 ANGLE = 3649.8043 DIHED = 5376.3906 1-4 NB = 1780.3794 1-4 EEL = 24435.6625 VDWAALS = 30085.5513 EELEC = -312309.5568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 282618.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195524.4874 EKtot = 49932.2859 EPtot = -245456.7733 BOND = 1375.5033 ANGLE = 3691.5383 DIHED = 5396.5027 1-4 NB = 1820.2082 1-4 EEL = 24362.3937 VDWAALS = 29647.9038 EELEC = -311750.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 282619.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195524.7419 EKtot = 49884.6640 EPtot = -245409.4059 BOND = 1371.0764 ANGLE = 3729.6063 DIHED = 5344.9880 1-4 NB = 1803.6992 1-4 EEL = 24436.5065 VDWAALS = 30031.8765 EELEC = -312127.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 282620.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195524.5297 EKtot = 49996.7748 EPtot = -245521.3045 BOND = 1398.3968 ANGLE = 3664.2601 DIHED = 5379.5261 1-4 NB = 1795.3763 1-4 EEL = 24390.4814 VDWAALS = 29776.4326 EELEC = -311925.7778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 282621.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195522.9199 EKtot = 50121.7765 EPtot = -245644.6965 BOND = 1425.4967 ANGLE = 3738.8175 DIHED = 5352.1955 1-4 NB = 1782.2066 1-4 EEL = 24411.8312 VDWAALS = 29859.4578 EELEC = -312214.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 282622.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195525.0697 EKtot = 49915.2847 EPtot = -245440.3544 BOND = 1462.4993 ANGLE = 3699.4275 DIHED = 5379.6174 1-4 NB = 1774.6468 1-4 EEL = 24343.9801 VDWAALS = 29871.3192 EELEC = -311971.8446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 282623.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -195525.8712 EKtot = 50183.6932 EPtot = -245709.5643 BOND = 1354.5887 ANGLE = 3640.0581 DIHED = 5368.0296 1-4 NB = 1787.0683 1-4 EEL = 24448.7878 VDWAALS = 30094.4511 EELEC = -312402.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 282624.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195524.1564 EKtot = 49977.7900 EPtot = -245501.9465 BOND = 1418.9149 ANGLE = 3680.1251 DIHED = 5356.2713 1-4 NB = 1747.8990 1-4 EEL = 24412.4025 VDWAALS = 29982.3910 EELEC = -312099.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 282625.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195524.0823 EKtot = 49954.9432 EPtot = -245479.0255 BOND = 1382.0230 ANGLE = 3712.4840 DIHED = 5359.4240 1-4 NB = 1810.5497 1-4 EEL = 24402.9270 VDWAALS = 30165.3406 EELEC = -312311.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 282626.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -195523.1486 EKtot = 49644.6135 EPtot = -245167.7621 BOND = 1386.8863 ANGLE = 3678.5500 DIHED = 5349.9082 1-4 NB = 1792.2765 1-4 EEL = 24341.1775 VDWAALS = 29641.3631 EELEC = -311357.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 282627.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195523.2302 EKtot = 49975.7063 EPtot = -245498.9366 BOND = 1408.7034 ANGLE = 3678.5734 DIHED = 5390.2621 1-4 NB = 1792.9120 1-4 EEL = 24358.6811 VDWAALS = 30001.7490 EELEC = -312129.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 282628.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195525.3731 EKtot = 50026.0732 EPtot = -245551.4463 BOND = 1420.8082 ANGLE = 3696.6940 DIHED = 5399.8713 1-4 NB = 1781.1483 1-4 EEL = 24441.4566 VDWAALS = 29878.5561 EELEC = -312169.9807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 282629.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195523.7176 EKtot = 49839.6325 EPtot = -245363.3501 BOND = 1404.0229 ANGLE = 3642.6897 DIHED = 5387.5881 1-4 NB = 1775.1818 1-4 EEL = 24365.7588 VDWAALS = 29661.0320 EELEC = -311599.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 282630.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195523.6082 EKtot = 49999.9551 EPtot = -245523.5633 BOND = 1393.9593 ANGLE = 3685.4342 DIHED = 5424.1232 1-4 NB = 1820.4750 1-4 EEL = 24461.2196 VDWAALS = 29972.0785 EELEC = -312280.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 282631.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195524.2016 EKtot = 49862.7283 EPtot = -245386.9299 BOND = 1372.3650 ANGLE = 3645.8922 DIHED = 5391.6933 1-4 NB = 1808.0197 1-4 EEL = 24317.8761 VDWAALS = 30124.9023 EELEC = -312047.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 282632.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195523.6800 EKtot = 49979.0932 EPtot = -245502.7732 BOND = 1437.7630 ANGLE = 3710.6126 DIHED = 5370.2658 1-4 NB = 1765.9872 1-4 EEL = 24377.2292 VDWAALS = 30030.2420 EELEC = -312194.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 282633.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195523.6728 EKtot = 50112.1601 EPtot = -245635.8329 BOND = 1429.7376 ANGLE = 3764.2459 DIHED = 5368.8195 1-4 NB = 1771.6007 1-4 EEL = 24449.4749 VDWAALS = 29736.2079 EELEC = -312155.9193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 282634.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195524.5357 EKtot = 49889.4287 EPtot = -245413.9645 BOND = 1408.6093 ANGLE = 3709.4202 DIHED = 5431.1208 1-4 NB = 1799.5848 1-4 EEL = 24403.2460 VDWAALS = 29820.5634 EELEC = -311986.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 282635.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195525.0911 EKtot = 49860.4598 EPtot = -245385.5510 BOND = 1343.0215 ANGLE = 3714.6656 DIHED = 5401.1644 1-4 NB = 1786.1391 1-4 EEL = 24379.5358 VDWAALS = 29561.2988 EELEC = -311571.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 282636.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195523.7845 EKtot = 50045.3560 EPtot = -245569.1405 BOND = 1370.7571 ANGLE = 3786.5139 DIHED = 5395.0278 1-4 NB = 1795.0725 1-4 EEL = 24344.3178 VDWAALS = 30271.3666 EELEC = -312532.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 282637.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195524.2941 EKtot = 50034.7667 EPtot = -245559.0608 BOND = 1428.7667 ANGLE = 3734.3620 DIHED = 5418.3455 1-4 NB = 1766.5346 1-4 EEL = 24319.5708 VDWAALS = 29805.7415 EELEC = -312032.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 282638.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195525.3051 EKtot = 49937.4595 EPtot = -245462.7646 BOND = 1395.2799 ANGLE = 3738.1835 DIHED = 5368.7069 1-4 NB = 1815.5017 1-4 EEL = 24401.7238 VDWAALS = 30062.0622 EELEC = -312244.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 282639.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195524.4798 EKtot = 49949.2012 EPtot = -245473.6809 BOND = 1366.9939 ANGLE = 3816.1626 DIHED = 5382.8336 1-4 NB = 1781.5212 1-4 EEL = 24411.5997 VDWAALS = 29885.9107 EELEC = -312118.7027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 282640.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195524.1355 EKtot = 49984.8774 EPtot = -245509.0129 BOND = 1393.5564 ANGLE = 3741.1942 DIHED = 5365.5670 1-4 NB = 1797.0537 1-4 EEL = 24392.4631 VDWAALS = 30109.1587 EELEC = -312308.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 282641.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195522.5024 EKtot = 50090.5733 EPtot = -245613.0757 BOND = 1415.3541 ANGLE = 3783.6977 DIHED = 5384.8749 1-4 NB = 1778.4365 1-4 EEL = 24396.7175 VDWAALS = 29883.5283 EELEC = -312255.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 282642.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195524.1778 EKtot = 50025.2315 EPtot = -245549.4093 BOND = 1426.0688 ANGLE = 3665.0931 DIHED = 5422.3034 1-4 NB = 1806.5995 1-4 EEL = 24355.8698 VDWAALS = 29599.8709 EELEC = -311825.2148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 282643.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195524.7183 EKtot = 50017.7177 EPtot = -245542.4360 BOND = 1346.4642 ANGLE = 3743.0162 DIHED = 5352.6052 1-4 NB = 1799.2228 1-4 EEL = 24384.2655 VDWAALS = 29850.9437 EELEC = -312018.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 282644.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195523.0364 EKtot = 50089.2083 EPtot = -245612.2447 BOND = 1343.4331 ANGLE = 3727.6519 DIHED = 5435.2461 1-4 NB = 1774.1781 1-4 EEL = 24401.4184 VDWAALS = 30177.9861 EELEC = -312472.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 282645.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195524.5941 EKtot = 49913.8165 EPtot = -245438.4106 BOND = 1416.9835 ANGLE = 3687.5590 DIHED = 5415.2197 1-4 NB = 1777.1935 1-4 EEL = 24378.5691 VDWAALS = 30029.2373 EELEC = -312143.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 282646.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195524.2811 EKtot = 49772.4164 EPtot = -245296.6975 BOND = 1382.7677 ANGLE = 3741.1711 DIHED = 5418.3125 1-4 NB = 1827.7480 1-4 EEL = 24336.5195 VDWAALS = 29515.5259 EELEC = -311518.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 282647.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195524.8961 EKtot = 49839.6109 EPtot = -245364.5070 BOND = 1364.2197 ANGLE = 3782.6178 DIHED = 5397.8130 1-4 NB = 1804.7784 1-4 EEL = 24475.4309 VDWAALS = 29809.2639 EELEC = -311998.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 282648.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195523.7892 EKtot = 49687.2621 EPtot = -245211.0513 BOND = 1424.8691 ANGLE = 3767.2522 DIHED = 5411.6010 1-4 NB = 1775.2552 1-4 EEL = 24303.5734 VDWAALS = 29644.0221 EELEC = -311537.6244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 282649.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195524.5031 EKtot = 49966.6784 EPtot = -245491.1816 BOND = 1361.3642 ANGLE = 3881.0341 DIHED = 5363.3143 1-4 NB = 1753.9395 1-4 EEL = 24339.1002 VDWAALS = 30263.8111 EELEC = -312453.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 282650.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195525.8909 EKtot = 50033.6531 EPtot = -245559.5440 BOND = 1365.0853 ANGLE = 3723.8129 DIHED = 5375.6935 1-4 NB = 1799.8202 1-4 EEL = 24351.6796 VDWAALS = 29706.8652 EELEC = -311882.5005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 282651.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195525.9275 EKtot = 49933.2238 EPtot = -245459.1513 BOND = 1354.9478 ANGLE = 3772.0062 DIHED = 5374.0535 1-4 NB = 1762.3142 1-4 EEL = 24329.6490 VDWAALS = 29744.0252 EELEC = -311796.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 282652.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195524.9372 EKtot = 49929.4364 EPtot = -245454.3736 BOND = 1457.9920 ANGLE = 3789.2907 DIHED = 5375.6636 1-4 NB = 1803.9811 1-4 EEL = 24418.7304 VDWAALS = 29906.8712 EELEC = -312206.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 282653.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195523.9550 EKtot = 50011.9529 EPtot = -245535.9080 BOND = 1393.8242 ANGLE = 3753.1917 DIHED = 5361.9577 1-4 NB = 1818.1340 1-4 EEL = 24440.0324 VDWAALS = 29783.2360 EELEC = -312086.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 282654.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195522.1240 EKtot = 49745.7192 EPtot = -245267.8432 BOND = 1453.4846 ANGLE = 3707.3981 DIHED = 5382.0936 1-4 NB = 1790.9473 1-4 EEL = 24398.2916 VDWAALS = 30071.6705 EELEC = -312071.7290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 282655.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195525.0049 EKtot = 49925.6918 EPtot = -245450.6967 BOND = 1415.7898 ANGLE = 3690.4275 DIHED = 5386.7879 1-4 NB = 1808.9054 1-4 EEL = 24417.6244 VDWAALS = 29729.2179 EELEC = -311899.4496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 282656.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195523.6573 EKtot = 49722.7637 EPtot = -245246.4210 BOND = 1373.0752 ANGLE = 3754.3791 DIHED = 5370.3553 1-4 NB = 1804.9327 1-4 EEL = 24442.9376 VDWAALS = 29366.8889 EELEC = -311358.9898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 282657.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195522.8441 EKtot = 49768.1094 EPtot = -245290.9535 BOND = 1408.6872 ANGLE = 3736.2857 DIHED = 5385.3653 1-4 NB = 1783.2374 1-4 EEL = 24349.5144 VDWAALS = 29781.6899 EELEC = -311735.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 282658.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195523.8536 EKtot = 49785.3154 EPtot = -245309.1690 BOND = 1361.3850 ANGLE = 3741.2402 DIHED = 5393.8905 1-4 NB = 1800.4148 1-4 EEL = 24445.9935 VDWAALS = 29893.8377 EELEC = -311945.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 282659.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195522.8074 EKtot = 49668.9264 EPtot = -245191.7338 BOND = 1427.2209 ANGLE = 3745.2145 DIHED = 5416.0864 1-4 NB = 1746.0694 1-4 EEL = 24344.3802 VDWAALS = 29778.7452 EELEC = -311649.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 282660.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195524.7807 EKtot = 50097.8104 EPtot = -245622.5911 BOND = 1371.8042 ANGLE = 3704.7479 DIHED = 5392.9427 1-4 NB = 1786.4774 1-4 EEL = 24445.2487 VDWAALS = 30224.6708 EELEC = -312548.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 282661.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195523.4566 EKtot = 49941.5038 EPtot = -245464.9604 BOND = 1415.4751 ANGLE = 3699.2914 DIHED = 5394.6918 1-4 NB = 1763.0221 1-4 EEL = 24345.6997 VDWAALS = 30242.6290 EELEC = -312325.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 282662.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195523.3974 EKtot = 49832.8644 EPtot = -245356.2617 BOND = 1406.7295 ANGLE = 3736.9687 DIHED = 5378.3040 1-4 NB = 1805.1539 1-4 EEL = 24366.5246 VDWAALS = 29770.8320 EELEC = -311820.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 282663.000 TEMP(K) = 304.64 PRESS = 0.0 Etot = -195524.0844 EKtot = 50233.9616 EPtot = -245758.0459 BOND = 1404.4759 ANGLE = 3736.4134 DIHED = 5355.6876 1-4 NB = 1791.6524 1-4 EEL = 24438.2841 VDWAALS = 29682.6677 EELEC = -312167.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 282664.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195524.3516 EKtot = 49894.8964 EPtot = -245419.2480 BOND = 1389.6570 ANGLE = 3706.4707 DIHED = 5360.2401 1-4 NB = 1779.9315 1-4 EEL = 24328.5869 VDWAALS = 29585.0428 EELEC = -311569.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 282665.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195523.1434 EKtot = 50028.7930 EPtot = -245551.9365 BOND = 1395.7180 ANGLE = 3726.3437 DIHED = 5415.8954 1-4 NB = 1802.0126 1-4 EEL = 24361.4086 VDWAALS = 29962.6127 EELEC = -312215.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 282666.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195523.3249 EKtot = 49704.0105 EPtot = -245227.3354 BOND = 1345.2946 ANGLE = 3737.5514 DIHED = 5359.6570 1-4 NB = 1808.7146 1-4 EEL = 24408.4956 VDWAALS = 29847.8973 EELEC = -311734.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 282667.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195524.1451 EKtot = 50025.7077 EPtot = -245549.8528 BOND = 1378.0945 ANGLE = 3701.0749 DIHED = 5371.1923 1-4 NB = 1778.9757 1-4 EEL = 24342.9991 VDWAALS = 29684.1917 EELEC = -311806.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 282668.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195523.8235 EKtot = 49990.1820 EPtot = -245514.0054 BOND = 1428.3357 ANGLE = 3665.4311 DIHED = 5349.2345 1-4 NB = 1791.2316 1-4 EEL = 24454.7328 VDWAALS = 29757.0997 EELEC = -311960.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 282669.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195523.9067 EKtot = 50133.7619 EPtot = -245657.6686 BOND = 1396.0331 ANGLE = 3711.7090 DIHED = 5328.1833 1-4 NB = 1792.3613 1-4 EEL = 24380.9250 VDWAALS = 29792.2031 EELEC = -312059.0833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 282670.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195524.2061 EKtot = 49841.0827 EPtot = -245365.2888 BOND = 1388.9004 ANGLE = 3756.8622 DIHED = 5385.7163 1-4 NB = 1798.5737 1-4 EEL = 24375.6265 VDWAALS = 29848.2749 EELEC = -311919.2429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 282671.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195522.6580 EKtot = 49891.8024 EPtot = -245414.4604 BOND = 1399.0313 ANGLE = 3771.4359 DIHED = 5354.5356 1-4 NB = 1788.8659 1-4 EEL = 24320.0661 VDWAALS = 29572.9862 EELEC = -311621.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 282672.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195522.5631 EKtot = 49748.0916 EPtot = -245270.6548 BOND = 1374.1077 ANGLE = 3816.3320 DIHED = 5440.6642 1-4 NB = 1772.1753 1-4 EEL = 24330.0875 VDWAALS = 29805.3711 EELEC = -311809.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 282673.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195524.2310 EKtot = 49840.1427 EPtot = -245364.3737 BOND = 1401.2729 ANGLE = 3779.6960 DIHED = 5413.5080 1-4 NB = 1795.0875 1-4 EEL = 24366.4420 VDWAALS = 30097.6775 EELEC = -312218.0576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 282674.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195523.8102 EKtot = 50107.0620 EPtot = -245630.8722 BOND = 1390.3492 ANGLE = 3720.3546 DIHED = 5408.2581 1-4 NB = 1790.6816 1-4 EEL = 24414.6077 VDWAALS = 29890.7982 EELEC = -312245.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 282675.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195521.3669 EKtot = 49729.1572 EPtot = -245250.5241 BOND = 1447.4210 ANGLE = 3749.5016 DIHED = 5388.9157 1-4 NB = 1756.4852 1-4 EEL = 24406.5698 VDWAALS = 30239.9999 EELEC = -312239.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 282676.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195523.8565 EKtot = 49854.3479 EPtot = -245378.2044 BOND = 1378.4687 ANGLE = 3738.4148 DIHED = 5418.5135 1-4 NB = 1800.7040 1-4 EEL = 24359.5215 VDWAALS = 29948.5494 EELEC = -312022.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 282677.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195522.2637 EKtot = 49941.1285 EPtot = -245463.3921 BOND = 1400.2378 ANGLE = 3834.7312 DIHED = 5372.2473 1-4 NB = 1769.8982 1-4 EEL = 24390.0186 VDWAALS = 29799.8943 EELEC = -312030.4195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 282678.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195524.3718 EKtot = 50018.9701 EPtot = -245543.3419 BOND = 1356.3410 ANGLE = 3718.6593 DIHED = 5418.3694 1-4 NB = 1798.6680 1-4 EEL = 24393.1767 VDWAALS = 30291.5872 EELEC = -312520.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 282679.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195525.0447 EKtot = 49804.0387 EPtot = -245329.0834 BOND = 1397.2505 ANGLE = 3725.0967 DIHED = 5433.7732 1-4 NB = 1809.3608 1-4 EEL = 24421.3629 VDWAALS = 29802.6068 EELEC = -311918.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 282680.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195525.1140 EKtot = 49948.6937 EPtot = -245473.8078 BOND = 1387.6909 ANGLE = 3772.8011 DIHED = 5389.0230 1-4 NB = 1787.6562 1-4 EEL = 24383.1304 VDWAALS = 29668.5852 EELEC = -311862.6945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 282681.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195523.2636 EKtot = 49942.0950 EPtot = -245465.3585 BOND = 1474.8926 ANGLE = 3763.2056 DIHED = 5359.8938 1-4 NB = 1760.1220 1-4 EEL = 24370.3415 VDWAALS = 29960.8360 EELEC = -312154.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 282682.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195524.8612 EKtot = 49993.8184 EPtot = -245518.6797 BOND = 1441.5123 ANGLE = 3727.8140 DIHED = 5391.4086 1-4 NB = 1803.0880 1-4 EEL = 24328.7796 VDWAALS = 29810.1260 EELEC = -312021.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 282683.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195523.1803 EKtot = 49871.8265 EPtot = -245395.0068 BOND = 1370.7703 ANGLE = 3721.8170 DIHED = 5364.3789 1-4 NB = 1822.8444 1-4 EEL = 24469.2834 VDWAALS = 29564.7746 EELEC = -311708.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 282684.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195522.8489 EKtot = 49965.7847 EPtot = -245488.6336 BOND = 1425.1676 ANGLE = 3741.9082 DIHED = 5403.1606 1-4 NB = 1792.7340 1-4 EEL = 24363.7033 VDWAALS = 29904.8870 EELEC = -312120.1943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 282685.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195522.7530 EKtot = 50058.0200 EPtot = -245580.7729 BOND = 1383.5731 ANGLE = 3715.1857 DIHED = 5386.5856 1-4 NB = 1763.5221 1-4 EEL = 24360.4877 VDWAALS = 29619.7415 EELEC = -311809.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 282686.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195522.5957 EKtot = 49859.3060 EPtot = -245381.9017 BOND = 1429.2824 ANGLE = 3648.7351 DIHED = 5380.4379 1-4 NB = 1795.1180 1-4 EEL = 24455.6873 VDWAALS = 29928.6798 EELEC = -312019.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 282687.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195523.6566 EKtot = 49726.2191 EPtot = -245249.8757 BOND = 1413.0828 ANGLE = 3661.1767 DIHED = 5358.5297 1-4 NB = 1771.7911 1-4 EEL = 24412.0582 VDWAALS = 29990.7350 EELEC = -311857.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 282688.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195523.0523 EKtot = 49996.5977 EPtot = -245519.6500 BOND = 1443.6060 ANGLE = 3717.5461 DIHED = 5386.0491 1-4 NB = 1790.3109 1-4 EEL = 24431.9543 VDWAALS = 29861.4698 EELEC = -312150.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 282689.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195524.3180 EKtot = 49983.4732 EPtot = -245507.7912 BOND = 1335.1336 ANGLE = 3751.9108 DIHED = 5393.3319 1-4 NB = 1789.5750 1-4 EEL = 24423.8098 VDWAALS = 29685.1039 EELEC = -311886.6562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 282690.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195524.0663 EKtot = 49839.4970 EPtot = -245363.5633 BOND = 1372.8154 ANGLE = 3883.1136 DIHED = 5398.5867 1-4 NB = 1781.6467 1-4 EEL = 24341.8914 VDWAALS = 29832.6122 EELEC = -311974.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 282691.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195524.5467 EKtot = 49804.5639 EPtot = -245329.1106 BOND = 1476.9790 ANGLE = 3700.3626 DIHED = 5381.6539 1-4 NB = 1798.2946 1-4 EEL = 24480.2300 VDWAALS = 29764.2997 EELEC = -311930.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 282692.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195523.1027 EKtot = 49733.6588 EPtot = -245256.7615 BOND = 1394.0580 ANGLE = 3733.6620 DIHED = 5413.2961 1-4 NB = 1777.9490 1-4 EEL = 24438.3373 VDWAALS = 29685.8973 EELEC = -311699.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 282693.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195521.3492 EKtot = 49869.6439 EPtot = -245390.9931 BOND = 1416.9658 ANGLE = 3747.8823 DIHED = 5393.2192 1-4 NB = 1806.1538 1-4 EEL = 24351.1224 VDWAALS = 30189.2434 EELEC = -312295.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 282694.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195523.8602 EKtot = 50072.3965 EPtot = -245596.2567 BOND = 1423.7852 ANGLE = 3686.9814 DIHED = 5395.1469 1-4 NB = 1796.7193 1-4 EEL = 24430.5379 VDWAALS = 29839.1434 EELEC = -312168.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 282695.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195523.5781 EKtot = 50093.3449 EPtot = -245616.9230 BOND = 1394.5244 ANGLE = 3767.1351 DIHED = 5356.3718 1-4 NB = 1751.2264 1-4 EEL = 24299.3492 VDWAALS = 29941.6451 EELEC = -312127.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 282696.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195523.4140 EKtot = 49949.8071 EPtot = -245473.2211 BOND = 1363.1712 ANGLE = 3718.1278 DIHED = 5380.9849 1-4 NB = 1778.1964 1-4 EEL = 24323.8781 VDWAALS = 29767.3695 EELEC = -311804.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 282697.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195522.2281 EKtot = 49897.4093 EPtot = -245419.6374 BOND = 1423.8266 ANGLE = 3750.9483 DIHED = 5376.8664 1-4 NB = 1784.2132 1-4 EEL = 24362.1196 VDWAALS = 30344.1254 EELEC = -312461.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 282698.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195522.9611 EKtot = 49865.6050 EPtot = -245388.5662 BOND = 1433.0688 ANGLE = 3742.2479 DIHED = 5389.3103 1-4 NB = 1774.1171 1-4 EEL = 24369.2569 VDWAALS = 29783.0186 EELEC = -311879.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 282699.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195522.2448 EKtot = 49830.4405 EPtot = -245352.6853 BOND = 1404.6052 ANGLE = 3700.9608 DIHED = 5396.7535 1-4 NB = 1794.7155 1-4 EEL = 24406.6059 VDWAALS = 29513.0897 EELEC = -311569.4158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 282700.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195523.4075 EKtot = 50094.8766 EPtot = -245618.2840 BOND = 1387.7398 ANGLE = 3693.4646 DIHED = 5371.9950 1-4 NB = 1766.4711 1-4 EEL = 24371.7901 VDWAALS = 29489.3592 EELEC = -311699.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 282701.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195523.8141 EKtot = 49670.8023 EPtot = -245194.6164 BOND = 1385.6713 ANGLE = 3746.2091 DIHED = 5373.6887 1-4 NB = 1792.4894 1-4 EEL = 24415.8040 VDWAALS = 29323.7892 EELEC = -311232.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 282702.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195522.7268 EKtot = 49854.5779 EPtot = -245377.3047 BOND = 1408.3692 ANGLE = 3750.8535 DIHED = 5376.6373 1-4 NB = 1767.7629 1-4 EEL = 24296.1648 VDWAALS = 29457.8713 EELEC = -311434.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 282703.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195522.7546 EKtot = 49882.2703 EPtot = -245405.0249 BOND = 1401.4493 ANGLE = 3702.7224 DIHED = 5373.0068 1-4 NB = 1802.8924 1-4 EEL = 24441.8088 VDWAALS = 30010.3151 EELEC = -312137.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 282704.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195522.6023 EKtot = 50109.5718 EPtot = -245632.1741 BOND = 1406.7303 ANGLE = 3723.8806 DIHED = 5413.4731 1-4 NB = 1789.5429 1-4 EEL = 24326.6833 VDWAALS = 30098.6294 EELEC = -312391.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 282705.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195520.9443 EKtot = 49955.6589 EPtot = -245476.6032 BOND = 1417.2019 ANGLE = 3715.0071 DIHED = 5400.8724 1-4 NB = 1763.8684 1-4 EEL = 24357.7610 VDWAALS = 30052.0375 EELEC = -312183.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 282706.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195522.0784 EKtot = 49737.7670 EPtot = -245259.8454 BOND = 1432.0986 ANGLE = 3704.5955 DIHED = 5398.3781 1-4 NB = 1797.8830 1-4 EEL = 24385.0357 VDWAALS = 29658.0843 EELEC = -311635.9207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 282707.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195522.9927 EKtot = 49986.2171 EPtot = -245509.2098 BOND = 1406.2682 ANGLE = 3674.0515 DIHED = 5414.0717 1-4 NB = 1770.5280 1-4 EEL = 24403.7767 VDWAALS = 29721.1852 EELEC = -311899.0912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 282708.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195523.2692 EKtot = 49709.3825 EPtot = -245232.6517 BOND = 1409.1606 ANGLE = 3731.6337 DIHED = 5382.8493 1-4 NB = 1808.5412 1-4 EEL = 24394.1483 VDWAALS = 30149.5075 EELEC = -312108.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 282709.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195524.8267 EKtot = 49870.7771 EPtot = -245395.6038 BOND = 1353.8438 ANGLE = 3765.4840 DIHED = 5432.0634 1-4 NB = 1805.0945 1-4 EEL = 24411.9505 VDWAALS = 29799.1106 EELEC = -311963.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 282710.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195523.7258 EKtot = 49898.5276 EPtot = -245422.2535 BOND = 1371.1596 ANGLE = 3639.9545 DIHED = 5401.7423 1-4 NB = 1789.2640 1-4 EEL = 24371.9047 VDWAALS = 29635.3298 EELEC = -311631.6082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 282711.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195523.5851 EKtot = 49921.8734 EPtot = -245445.4585 BOND = 1447.9558 ANGLE = 3637.9519 DIHED = 5417.9482 1-4 NB = 1771.2593 1-4 EEL = 24335.1048 VDWAALS = 29529.9169 EELEC = -311585.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 282712.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195523.5555 EKtot = 49868.0910 EPtot = -245391.6465 BOND = 1395.0464 ANGLE = 3707.9937 DIHED = 5392.0919 1-4 NB = 1797.9169 1-4 EEL = 24377.3196 VDWAALS = 30131.3880 EELEC = -312193.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 282713.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195524.2570 EKtot = 49899.2685 EPtot = -245423.5255 BOND = 1354.7772 ANGLE = 3725.4094 DIHED = 5394.3177 1-4 NB = 1811.8017 1-4 EEL = 24449.9447 VDWAALS = 29850.6086 EELEC = -312010.3848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 282714.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195524.1904 EKtot = 50179.6953 EPtot = -245703.8858 BOND = 1360.0122 ANGLE = 3706.5994 DIHED = 5400.3887 1-4 NB = 1775.5423 1-4 EEL = 24431.3900 VDWAALS = 29981.1778 EELEC = -312358.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 282715.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195523.3414 EKtot = 49842.4007 EPtot = -245365.7421 BOND = 1359.9515 ANGLE = 3641.2311 DIHED = 5367.7353 1-4 NB = 1781.8454 1-4 EEL = 24352.1880 VDWAALS = 29501.0809 EELEC = -311369.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 282716.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195524.5130 EKtot = 49886.7073 EPtot = -245411.2203 BOND = 1377.4407 ANGLE = 3636.2132 DIHED = 5414.3244 1-4 NB = 1798.0362 1-4 EEL = 24457.6732 VDWAALS = 29902.8201 EELEC = -311997.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 282717.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195524.5115 EKtot = 49935.1200 EPtot = -245459.6316 BOND = 1390.1473 ANGLE = 3696.9349 DIHED = 5424.6302 1-4 NB = 1775.9714 1-4 EEL = 24400.7903 VDWAALS = 29772.2891 EELEC = -311920.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 282718.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195523.2437 EKtot = 49662.1813 EPtot = -245185.4250 BOND = 1386.0748 ANGLE = 3743.8590 DIHED = 5399.9820 1-4 NB = 1766.7095 1-4 EEL = 24413.4382 VDWAALS = 29991.8060 EELEC = -311887.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 282719.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195523.1252 EKtot = 49857.7070 EPtot = -245380.8322 BOND = 1369.6714 ANGLE = 3783.5837 DIHED = 5410.4192 1-4 NB = 1782.6945 1-4 EEL = 24383.5003 VDWAALS = 29538.1521 EELEC = -311648.8535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 282720.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195524.3101 EKtot = 49754.8089 EPtot = -245279.1190 BOND = 1356.1221 ANGLE = 3707.4505 DIHED = 5415.7136 1-4 NB = 1772.6739 1-4 EEL = 24424.0018 VDWAALS = 30117.0756 EELEC = -312072.1565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 282721.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195524.4319 EKtot = 49929.2402 EPtot = -245453.6722 BOND = 1337.3451 ANGLE = 3694.7075 DIHED = 5387.2841 1-4 NB = 1799.2948 1-4 EEL = 24464.4566 VDWAALS = 29725.1151 EELEC = -311861.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 282722.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195523.8636 EKtot = 49884.6368 EPtot = -245408.5003 BOND = 1353.1943 ANGLE = 3654.3306 DIHED = 5367.6147 1-4 NB = 1796.6544 1-4 EEL = 24380.1602 VDWAALS = 29938.3780 EELEC = -311898.8325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 282723.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195525.3860 EKtot = 50019.3506 EPtot = -245544.7367 BOND = 1394.9099 ANGLE = 3584.1589 DIHED = 5410.5374 1-4 NB = 1777.6003 1-4 EEL = 24390.2495 VDWAALS = 29931.2345 EELEC = -312033.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 282724.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195523.9207 EKtot = 49911.1353 EPtot = -245435.0560 BOND = 1350.6274 ANGLE = 3715.4921 DIHED = 5370.4274 1-4 NB = 1778.9523 1-4 EEL = 24397.3222 VDWAALS = 29612.8265 EELEC = -311660.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 282725.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195524.0943 EKtot = 49867.7900 EPtot = -245391.8843 BOND = 1414.0933 ANGLE = 3720.4972 DIHED = 5369.8025 1-4 NB = 1772.7351 1-4 EEL = 24404.7957 VDWAALS = 30298.1579 EELEC = -312371.9659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 282726.000 TEMP(K) = 299.63 PRESS = 0.0 Etot = -195522.4964 EKtot = 49408.1585 EPtot = -244930.6549 BOND = 1396.8536 ANGLE = 3703.5343 DIHED = 5406.8958 1-4 NB = 1778.2682 1-4 EEL = 24382.9710 VDWAALS = 29482.1262 EELEC = -311081.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 282727.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195522.9622 EKtot = 49893.3753 EPtot = -245416.3375 BOND = 1400.4865 ANGLE = 3708.4517 DIHED = 5391.6387 1-4 NB = 1785.7682 1-4 EEL = 24363.5588 VDWAALS = 30434.8385 EELEC = -312501.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 282728.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195524.3507 EKtot = 49864.0599 EPtot = -245388.4106 BOND = 1350.1980 ANGLE = 3782.3043 DIHED = 5396.9296 1-4 NB = 1766.2356 1-4 EEL = 24329.2019 VDWAALS = 30120.4884 EELEC = -312133.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 282729.000 TEMP(K) = 304.92 PRESS = 0.0 Etot = -195524.7153 EKtot = 50280.6867 EPtot = -245805.4021 BOND = 1420.7647 ANGLE = 3679.8757 DIHED = 5368.6674 1-4 NB = 1792.3246 1-4 EEL = 24445.1040 VDWAALS = 30130.0590 EELEC = -312642.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 282730.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195523.2351 EKtot = 50033.4194 EPtot = -245556.6544 BOND = 1395.6009 ANGLE = 3695.8285 DIHED = 5370.3415 1-4 NB = 1803.4795 1-4 EEL = 24395.1871 VDWAALS = 29794.2234 EELEC = -312011.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 282731.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195524.2557 EKtot = 49828.4068 EPtot = -245352.6625 BOND = 1381.5063 ANGLE = 3714.0281 DIHED = 5417.6868 1-4 NB = 1789.4313 1-4 EEL = 24424.4998 VDWAALS = 29679.5225 EELEC = -311759.3373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 282732.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195522.2022 EKtot = 49828.1965 EPtot = -245350.3987 BOND = 1392.9924 ANGLE = 3673.8837 DIHED = 5379.3087 1-4 NB = 1800.7480 1-4 EEL = 24452.2873 VDWAALS = 29908.8934 EELEC = -311958.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 282733.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195523.5807 EKtot = 49820.8601 EPtot = -245344.4408 BOND = 1393.4872 ANGLE = 3748.8179 DIHED = 5444.4540 1-4 NB = 1769.2076 1-4 EEL = 24337.2425 VDWAALS = 29908.6325 EELEC = -311946.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 282734.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195523.6383 EKtot = 50100.7955 EPtot = -245624.4338 BOND = 1401.4189 ANGLE = 3701.7498 DIHED = 5377.1520 1-4 NB = 1795.2905 1-4 EEL = 24423.9151 VDWAALS = 29958.6346 EELEC = -312282.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 282735.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195524.1078 EKtot = 50008.7623 EPtot = -245532.8702 BOND = 1412.5536 ANGLE = 3645.4847 DIHED = 5383.4611 1-4 NB = 1798.2495 1-4 EEL = 24415.1202 VDWAALS = 30056.0023 EELEC = -312243.7415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 282736.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195522.6376 EKtot = 49889.9233 EPtot = -245412.5609 BOND = 1465.2771 ANGLE = 3743.3912 DIHED = 5391.4650 1-4 NB = 1752.2500 1-4 EEL = 24361.3556 VDWAALS = 29447.8993 EELEC = -311574.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 282737.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195523.5260 EKtot = 49913.8270 EPtot = -245437.3530 BOND = 1376.1935 ANGLE = 3730.9378 DIHED = 5388.1601 1-4 NB = 1768.4559 1-4 EEL = 24348.8530 VDWAALS = 29933.0924 EELEC = -311983.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 282738.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -195523.3715 EKtot = 50154.2064 EPtot = -245677.5780 BOND = 1391.5969 ANGLE = 3684.1006 DIHED = 5374.2423 1-4 NB = 1794.0035 1-4 EEL = 24472.0076 VDWAALS = 30405.1664 EELEC = -312798.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 282739.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195522.9160 EKtot = 50034.5564 EPtot = -245557.4724 BOND = 1431.2112 ANGLE = 3687.4336 DIHED = 5363.7815 1-4 NB = 1794.0242 1-4 EEL = 24370.1571 VDWAALS = 29561.7657 EELEC = -311765.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 282740.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195523.3294 EKtot = 49885.2077 EPtot = -245408.5370 BOND = 1388.8437 ANGLE = 3699.7652 DIHED = 5360.7077 1-4 NB = 1785.1044 1-4 EEL = 24442.5882 VDWAALS = 29472.1879 EELEC = -311557.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 282741.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195525.5378 EKtot = 49966.5228 EPtot = -245492.0606 BOND = 1392.2384 ANGLE = 3663.5790 DIHED = 5378.4534 1-4 NB = 1809.3874 1-4 EEL = 24386.1155 VDWAALS = 29917.9880 EELEC = -312039.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 282742.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195524.4938 EKtot = 50013.6956 EPtot = -245538.1894 BOND = 1403.7377 ANGLE = 3746.3669 DIHED = 5390.4188 1-4 NB = 1801.3539 1-4 EEL = 24299.8230 VDWAALS = 29872.8766 EELEC = -312052.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 282743.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195523.5499 EKtot = 49898.5680 EPtot = -245422.1179 BOND = 1446.3447 ANGLE = 3667.1778 DIHED = 5372.7696 1-4 NB = 1773.4666 1-4 EEL = 24414.8895 VDWAALS = 29795.2795 EELEC = -311892.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 282744.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195523.3224 EKtot = 49981.6764 EPtot = -245504.9989 BOND = 1386.4218 ANGLE = 3711.1772 DIHED = 5401.4968 1-4 NB = 1792.5936 1-4 EEL = 24391.7689 VDWAALS = 29911.4519 EELEC = -312099.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 282745.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195523.8510 EKtot = 49919.7251 EPtot = -245443.5761 BOND = 1391.4535 ANGLE = 3731.2833 DIHED = 5417.9242 1-4 NB = 1765.0368 1-4 EEL = 24371.9777 VDWAALS = 29959.2256 EELEC = -312080.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 282746.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195524.2866 EKtot = 49838.2958 EPtot = -245362.5823 BOND = 1388.3100 ANGLE = 3731.8447 DIHED = 5428.7552 1-4 NB = 1787.3187 1-4 EEL = 24442.9897 VDWAALS = 30075.3197 EELEC = -312217.1203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 282747.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195524.7722 EKtot = 49844.4954 EPtot = -245369.2676 BOND = 1454.9130 ANGLE = 3727.4399 DIHED = 5412.4990 1-4 NB = 1776.6546 1-4 EEL = 24308.3492 VDWAALS = 29631.2309 EELEC = -311680.3541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 282748.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -195525.1967 EKtot = 50160.5893 EPtot = -245685.7860 BOND = 1394.9605 ANGLE = 3702.9929 DIHED = 5425.4960 1-4 NB = 1796.4642 1-4 EEL = 24368.5635 VDWAALS = 29846.3304 EELEC = -312220.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 282749.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195525.0306 EKtot = 49940.7396 EPtot = -245465.7702 BOND = 1395.5690 ANGLE = 3681.1091 DIHED = 5413.1917 1-4 NB = 1810.3206 1-4 EEL = 24442.7294 VDWAALS = 30138.0990 EELEC = -312346.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 282750.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195525.7384 EKtot = 50107.4755 EPtot = -245633.2139 BOND = 1411.7666 ANGLE = 3734.3814 DIHED = 5349.5739 1-4 NB = 1768.7561 1-4 EEL = 24413.7051 VDWAALS = 29814.1137 EELEC = -312125.5106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 282751.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195524.4078 EKtot = 49919.0302 EPtot = -245443.4380 BOND = 1403.0160 ANGLE = 3694.1168 DIHED = 5405.8865 1-4 NB = 1793.1377 1-4 EEL = 24381.0424 VDWAALS = 29940.5939 EELEC = -312061.2311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 282752.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195522.9471 EKtot = 49915.4374 EPtot = -245438.3845 BOND = 1439.1979 ANGLE = 3739.3275 DIHED = 5410.0827 1-4 NB = 1786.3094 1-4 EEL = 24325.0590 VDWAALS = 30331.9601 EELEC = -312470.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 282753.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195523.8826 EKtot = 49799.8549 EPtot = -245323.7374 BOND = 1377.8856 ANGLE = 3753.7783 DIHED = 5396.8545 1-4 NB = 1783.3639 1-4 EEL = 24322.5964 VDWAALS = 29682.3346 EELEC = -311640.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 282754.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195524.1001 EKtot = 49934.8496 EPtot = -245458.9497 BOND = 1394.5447 ANGLE = 3732.4150 DIHED = 5425.2641 1-4 NB = 1774.0834 1-4 EEL = 24390.5691 VDWAALS = 29557.3215 EELEC = -311733.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 282755.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195523.3334 EKtot = 49730.7173 EPtot = -245254.0507 BOND = 1419.9539 ANGLE = 3738.4094 DIHED = 5391.2799 1-4 NB = 1795.5589 1-4 EEL = 24381.4287 VDWAALS = 29816.2171 EELEC = -311796.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 282756.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195525.3065 EKtot = 49785.7909 EPtot = -245311.0974 BOND = 1338.0739 ANGLE = 3716.3385 DIHED = 5383.1597 1-4 NB = 1811.3401 1-4 EEL = 24482.6254 VDWAALS = 29409.8469 EELEC = -311452.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 282757.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195524.7152 EKtot = 50073.8602 EPtot = -245598.5754 BOND = 1465.0347 ANGLE = 3691.6327 DIHED = 5386.3657 1-4 NB = 1782.4152 1-4 EEL = 24321.6198 VDWAALS = 29951.0826 EELEC = -312196.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 282758.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195526.1505 EKtot = 49959.6060 EPtot = -245485.7564 BOND = 1402.4476 ANGLE = 3636.1355 DIHED = 5353.1813 1-4 NB = 1757.2914 1-4 EEL = 24442.9649 VDWAALS = 29802.8529 EELEC = -311880.6300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 282759.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195523.4353 EKtot = 50007.3012 EPtot = -245530.7365 BOND = 1418.4187 ANGLE = 3678.1602 DIHED = 5384.1434 1-4 NB = 1769.9866 1-4 EEL = 24349.3358 VDWAALS = 30194.3045 EELEC = -312325.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 282760.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195523.2966 EKtot = 49860.9366 EPtot = -245384.2332 BOND = 1434.7047 ANGLE = 3711.4813 DIHED = 5388.8653 1-4 NB = 1726.2850 1-4 EEL = 24301.6416 VDWAALS = 29621.8073 EELEC = -311569.0184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 282761.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195524.8418 EKtot = 49903.8425 EPtot = -245428.6843 BOND = 1413.3915 ANGLE = 3632.1970 DIHED = 5418.8391 1-4 NB = 1793.5904 1-4 EEL = 24420.4303 VDWAALS = 30210.7848 EELEC = -312317.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 282762.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195525.2902 EKtot = 49829.1897 EPtot = -245354.4799 BOND = 1392.9457 ANGLE = 3613.6954 DIHED = 5431.9235 1-4 NB = 1821.2821 1-4 EEL = 24367.9264 VDWAALS = 30060.6796 EELEC = -312042.9327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 282763.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195522.2755 EKtot = 49802.8031 EPtot = -245325.0786 BOND = 1394.6356 ANGLE = 3751.9432 DIHED = 5393.2543 1-4 NB = 1748.6265 1-4 EEL = 24401.2822 VDWAALS = 29949.5416 EELEC = -311964.3620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 282764.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195522.8418 EKtot = 49977.5252 EPtot = -245500.3670 BOND = 1394.4250 ANGLE = 3718.0527 DIHED = 5391.4509 1-4 NB = 1757.3599 1-4 EEL = 24399.1454 VDWAALS = 29963.9871 EELEC = -312124.7879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 282765.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195525.0358 EKtot = 49996.5108 EPtot = -245521.5465 BOND = 1405.2557 ANGLE = 3662.8863 DIHED = 5326.5944 1-4 NB = 1797.6299 1-4 EEL = 24305.2093 VDWAALS = 30000.3704 EELEC = -312019.4925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 282766.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195524.7962 EKtot = 49978.9717 EPtot = -245503.7679 BOND = 1362.6835 ANGLE = 3676.7227 DIHED = 5381.6537 1-4 NB = 1794.0051 1-4 EEL = 24427.2042 VDWAALS = 29775.8572 EELEC = -311921.8942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 282767.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195523.3708 EKtot = 50097.1992 EPtot = -245620.5700 BOND = 1454.4845 ANGLE = 3677.0821 DIHED = 5408.0957 1-4 NB = 1763.9191 1-4 EEL = 24313.0215 VDWAALS = 29792.5987 EELEC = -312029.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 282768.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195523.5425 EKtot = 50072.8482 EPtot = -245596.3906 BOND = 1403.2751 ANGLE = 3752.0674 DIHED = 5396.0960 1-4 NB = 1767.9094 1-4 EEL = 24386.2896 VDWAALS = 30469.1879 EELEC = -312771.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 282769.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195524.2826 EKtot = 49829.0491 EPtot = -245353.3317 BOND = 1371.9015 ANGLE = 3749.5251 DIHED = 5385.2026 1-4 NB = 1824.2462 1-4 EEL = 24450.2324 VDWAALS = 29803.0403 EELEC = -311937.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 282770.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -195525.6851 EKtot = 50140.3872 EPtot = -245666.0724 BOND = 1399.4554 ANGLE = 3715.4652 DIHED = 5355.2573 1-4 NB = 1788.1348 1-4 EEL = 24358.9327 VDWAALS = 29563.8945 EELEC = -311847.2122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 282771.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195524.1683 EKtot = 50014.0982 EPtot = -245538.2665 BOND = 1407.4908 ANGLE = 3647.1682 DIHED = 5357.2384 1-4 NB = 1800.2870 1-4 EEL = 24395.0334 VDWAALS = 30064.3402 EELEC = -312209.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 282772.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195523.5092 EKtot = 49774.3684 EPtot = -245297.8776 BOND = 1404.3407 ANGLE = 3716.3620 DIHED = 5394.0947 1-4 NB = 1768.2665 1-4 EEL = 24356.7652 VDWAALS = 29550.2175 EELEC = -311487.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 282773.000 TEMP(K) = 304.59 PRESS = 0.0 Etot = -195524.7639 EKtot = 50225.8965 EPtot = -245750.6604 BOND = 1388.3834 ANGLE = 3694.2702 DIHED = 5404.6501 1-4 NB = 1775.2438 1-4 EEL = 24358.4370 VDWAALS = 30049.4167 EELEC = -312421.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 282774.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195524.3145 EKtot = 49932.0126 EPtot = -245456.3271 BOND = 1403.7153 ANGLE = 3682.4306 DIHED = 5388.2819 1-4 NB = 1768.9479 1-4 EEL = 24371.1434 VDWAALS = 30095.5566 EELEC = -312166.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 282775.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195525.1793 EKtot = 49943.0383 EPtot = -245468.2176 BOND = 1318.3304 ANGLE = 3768.3532 DIHED = 5371.6516 1-4 NB = 1812.2107 1-4 EEL = 24390.6256 VDWAALS = 29694.9661 EELEC = -311824.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 282776.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195524.3051 EKtot = 49922.6221 EPtot = -245446.9272 BOND = 1398.8873 ANGLE = 3697.0347 DIHED = 5397.2247 1-4 NB = 1798.5110 1-4 EEL = 24360.7928 VDWAALS = 30048.6109 EELEC = -312147.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 282777.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195524.1303 EKtot = 49845.6784 EPtot = -245369.8087 BOND = 1366.6867 ANGLE = 3769.1593 DIHED = 5431.9461 1-4 NB = 1731.2644 1-4 EEL = 24318.3306 VDWAALS = 29779.7985 EELEC = -311766.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 282778.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195523.1916 EKtot = 49808.3407 EPtot = -245331.5323 BOND = 1412.6320 ANGLE = 3710.1031 DIHED = 5436.4494 1-4 NB = 1792.5954 1-4 EEL = 24341.4776 VDWAALS = 29620.7872 EELEC = -311645.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 282779.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195523.8669 EKtot = 49760.9263 EPtot = -245284.7933 BOND = 1375.0872 ANGLE = 3728.9827 DIHED = 5387.5858 1-4 NB = 1796.0661 1-4 EEL = 24349.8230 VDWAALS = 29640.0155 EELEC = -311562.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 282780.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195523.9263 EKtot = 49982.1875 EPtot = -245506.1138 BOND = 1382.2190 ANGLE = 3684.9881 DIHED = 5381.3189 1-4 NB = 1770.5620 1-4 EEL = 24405.4744 VDWAALS = 29887.6567 EELEC = -312018.3329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 282781.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195524.0256 EKtot = 49795.3899 EPtot = -245319.4155 BOND = 1307.2757 ANGLE = 3703.9842 DIHED = 5373.6101 1-4 NB = 1797.2087 1-4 EEL = 24373.6910 VDWAALS = 29592.4967 EELEC = -311467.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 282782.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195522.5519 EKtot = 49982.3204 EPtot = -245504.8723 BOND = 1436.4350 ANGLE = 3624.7414 DIHED = 5399.7610 1-4 NB = 1786.9730 1-4 EEL = 24364.7599 VDWAALS = 29966.7375 EELEC = -312084.2802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 282783.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195523.4788 EKtot = 49894.9942 EPtot = -245418.4730 BOND = 1406.5902 ANGLE = 3698.7229 DIHED = 5415.1825 1-4 NB = 1779.5218 1-4 EEL = 24370.1303 VDWAALS = 29522.6320 EELEC = -311611.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 282784.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195525.7859 EKtot = 50123.4213 EPtot = -245649.2072 BOND = 1331.8886 ANGLE = 3682.6594 DIHED = 5434.0660 1-4 NB = 1801.4059 1-4 EEL = 24397.3914 VDWAALS = 29489.4959 EELEC = -311786.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 282785.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195522.7996 EKtot = 49856.9286 EPtot = -245379.7282 BOND = 1419.3130 ANGLE = 3680.1550 DIHED = 5404.5480 1-4 NB = 1788.6703 1-4 EEL = 24371.9127 VDWAALS = 30225.0863 EELEC = -312269.4135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 282786.000 TEMP(K) = 304.60 PRESS = 0.0 Etot = -195523.9141 EKtot = 50227.8144 EPtot = -245751.7285 BOND = 1354.0497 ANGLE = 3738.9573 DIHED = 5439.1549 1-4 NB = 1755.8451 1-4 EEL = 24345.1133 VDWAALS = 30009.5295 EELEC = -312394.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 282787.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195523.0454 EKtot = 50027.0481 EPtot = -245550.0935 BOND = 1413.1440 ANGLE = 3704.1422 DIHED = 5419.0781 1-4 NB = 1768.7937 1-4 EEL = 24399.6427 VDWAALS = 29864.7524 EELEC = -312119.6465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 282788.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195524.4010 EKtot = 49874.2908 EPtot = -245398.6918 BOND = 1424.8975 ANGLE = 3716.8678 DIHED = 5387.6458 1-4 NB = 1804.1018 1-4 EEL = 24375.5556 VDWAALS = 29712.6362 EELEC = -311820.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 282789.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195525.2565 EKtot = 50053.1054 EPtot = -245578.3619 BOND = 1407.5265 ANGLE = 3760.9762 DIHED = 5408.1492 1-4 NB = 1767.3023 1-4 EEL = 24340.5907 VDWAALS = 30330.0068 EELEC = -312592.9136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 282790.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195524.8307 EKtot = 49910.0280 EPtot = -245434.8586 BOND = 1382.6977 ANGLE = 3765.2639 DIHED = 5390.2531 1-4 NB = 1773.4280 1-4 EEL = 24404.3902 VDWAALS = 29811.0403 EELEC = -311961.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 282791.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195522.0294 EKtot = 49885.9761 EPtot = -245408.0055 BOND = 1398.4131 ANGLE = 3787.3437 DIHED = 5366.6067 1-4 NB = 1761.0633 1-4 EEL = 24357.9885 VDWAALS = 29588.7306 EELEC = -311668.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 282792.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195523.3169 EKtot = 50039.3677 EPtot = -245562.6846 BOND = 1375.3321 ANGLE = 3762.4563 DIHED = 5415.6901 1-4 NB = 1778.6345 1-4 EEL = 24396.0350 VDWAALS = 29812.1177 EELEC = -312102.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 282793.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195524.3920 EKtot = 49970.9277 EPtot = -245495.3197 BOND = 1416.1709 ANGLE = 3668.1530 DIHED = 5385.0501 1-4 NB = 1787.6996 1-4 EEL = 24389.2467 VDWAALS = 29985.8879 EELEC = -312127.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 282794.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195525.4542 EKtot = 50059.3098 EPtot = -245584.7640 BOND = 1483.0713 ANGLE = 3641.0985 DIHED = 5379.0025 1-4 NB = 1758.9475 1-4 EEL = 24347.0900 VDWAALS = 29817.7983 EELEC = -312011.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 282795.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195524.0140 EKtot = 49756.8967 EPtot = -245280.9107 BOND = 1421.1991 ANGLE = 3688.1582 DIHED = 5340.6938 1-4 NB = 1807.6684 1-4 EEL = 24388.6097 VDWAALS = 29876.1470 EELEC = -311803.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 282796.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195523.5807 EKtot = 49790.3908 EPtot = -245313.9715 BOND = 1454.4370 ANGLE = 3666.1960 DIHED = 5407.4819 1-4 NB = 1759.8786 1-4 EEL = 24376.8542 VDWAALS = 28934.8871 EELEC = -310913.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 282797.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195524.2786 EKtot = 50016.7139 EPtot = -245540.9925 BOND = 1439.8719 ANGLE = 3754.4322 DIHED = 5332.4935 1-4 NB = 1800.2515 1-4 EEL = 24332.4489 VDWAALS = 29822.8282 EELEC = -312023.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 282798.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195523.7088 EKtot = 49863.5352 EPtot = -245387.2440 BOND = 1348.1551 ANGLE = 3783.5254 DIHED = 5369.5319 1-4 NB = 1789.7018 1-4 EEL = 24445.2100 VDWAALS = 30093.1234 EELEC = -312216.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 282799.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195524.4358 EKtot = 49886.5598 EPtot = -245410.9957 BOND = 1396.6770 ANGLE = 3723.8884 DIHED = 5389.6990 1-4 NB = 1776.8313 1-4 EEL = 24382.2305 VDWAALS = 29945.4776 EELEC = -312025.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 282800.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195524.0248 EKtot = 49849.5636 EPtot = -245373.5884 BOND = 1398.1553 ANGLE = 3663.9845 DIHED = 5371.4462 1-4 NB = 1799.8925 1-4 EEL = 24335.8816 VDWAALS = 29464.5672 EELEC = -311407.5157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 282801.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195524.8581 EKtot = 49980.5421 EPtot = -245505.4001 BOND = 1378.1696 ANGLE = 3744.2997 DIHED = 5374.4037 1-4 NB = 1821.3885 1-4 EEL = 24382.0465 VDWAALS = 29840.4716 EELEC = -312046.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 282802.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195522.5753 EKtot = 49767.6436 EPtot = -245290.2189 BOND = 1408.1190 ANGLE = 3743.9855 DIHED = 5397.4803 1-4 NB = 1755.7343 1-4 EEL = 24334.3461 VDWAALS = 29789.4337 EELEC = -311719.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 282803.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195525.1322 EKtot = 49836.3165 EPtot = -245361.4488 BOND = 1400.6778 ANGLE = 3713.9294 DIHED = 5406.2080 1-4 NB = 1771.7931 1-4 EEL = 24380.2229 VDWAALS = 29918.8703 EELEC = -311953.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 282804.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195525.0923 EKtot = 50014.7301 EPtot = -245539.8224 BOND = 1336.1221 ANGLE = 3729.4584 DIHED = 5420.0950 1-4 NB = 1788.0286 1-4 EEL = 24385.6297 VDWAALS = 30184.8772 EELEC = -312384.0333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 282805.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195523.3872 EKtot = 49918.9106 EPtot = -245442.2978 BOND = 1379.6459 ANGLE = 3717.0217 DIHED = 5350.8451 1-4 NB = 1791.6139 1-4 EEL = 24359.9316 VDWAALS = 30362.8959 EELEC = -312404.2520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 282806.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195524.2931 EKtot = 49909.9262 EPtot = -245434.2192 BOND = 1351.1797 ANGLE = 3684.9880 DIHED = 5404.6024 1-4 NB = 1778.1149 1-4 EEL = 24360.1034 VDWAALS = 29758.1674 EELEC = -311771.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 282807.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195523.0157 EKtot = 50013.4710 EPtot = -245536.4867 BOND = 1397.2018 ANGLE = 3688.2993 DIHED = 5401.2442 1-4 NB = 1793.8849 1-4 EEL = 24428.0334 VDWAALS = 29837.5950 EELEC = -312082.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 282808.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195524.2889 EKtot = 49887.9570 EPtot = -245412.2459 BOND = 1405.3643 ANGLE = 3759.4643 DIHED = 5432.1120 1-4 NB = 1777.9875 1-4 EEL = 24307.6261 VDWAALS = 29859.4308 EELEC = -311954.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 282809.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195523.6658 EKtot = 49804.9659 EPtot = -245328.6317 BOND = 1401.4270 ANGLE = 3689.8654 DIHED = 5387.2570 1-4 NB = 1766.9602 1-4 EEL = 24396.9164 VDWAALS = 29398.3059 EELEC = -311369.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 282810.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195523.4654 EKtot = 49710.6418 EPtot = -245234.1072 BOND = 1351.2206 ANGLE = 3770.6312 DIHED = 5426.5958 1-4 NB = 1772.9707 1-4 EEL = 24323.0057 VDWAALS = 29657.8986 EELEC = -311536.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 282811.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195522.7509 EKtot = 49817.4331 EPtot = -245340.1841 BOND = 1399.6932 ANGLE = 3652.1697 DIHED = 5446.4974 1-4 NB = 1780.8196 1-4 EEL = 24377.4422 VDWAALS = 29365.4856 EELEC = -311362.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 282812.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195523.6548 EKtot = 49787.7688 EPtot = -245311.4236 BOND = 1356.2493 ANGLE = 3790.0826 DIHED = 5388.8692 1-4 NB = 1790.9024 1-4 EEL = 24352.4374 VDWAALS = 29930.9023 EELEC = -311920.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 282813.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195524.1351 EKtot = 49905.3695 EPtot = -245429.5046 BOND = 1380.5832 ANGLE = 3733.0565 DIHED = 5383.9735 1-4 NB = 1768.4916 1-4 EEL = 24375.8022 VDWAALS = 29651.4543 EELEC = -311722.8657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 282814.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195523.8666 EKtot = 50030.5378 EPtot = -245554.4044 BOND = 1392.1773 ANGLE = 3708.2699 DIHED = 5437.6939 1-4 NB = 1793.0614 1-4 EEL = 24355.7259 VDWAALS = 29627.9717 EELEC = -311869.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 282815.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195524.8927 EKtot = 49807.0490 EPtot = -245331.9417 BOND = 1402.0993 ANGLE = 3653.8013 DIHED = 5391.2705 1-4 NB = 1800.8903 1-4 EEL = 24413.0313 VDWAALS = 29291.6709 EELEC = -311284.7053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 282816.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195524.2338 EKtot = 49833.3131 EPtot = -245357.5469 BOND = 1418.7162 ANGLE = 3690.7541 DIHED = 5398.6677 1-4 NB = 1784.4248 1-4 EEL = 24344.0442 VDWAALS = 30169.1412 EELEC = -312163.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 282817.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195525.0571 EKtot = 49956.5793 EPtot = -245481.6364 BOND = 1389.7857 ANGLE = 3635.6014 DIHED = 5402.5145 1-4 NB = 1784.1278 1-4 EEL = 24364.2538 VDWAALS = 29801.3930 EELEC = -311859.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 282818.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195522.5991 EKtot = 49825.3394 EPtot = -245347.9385 BOND = 1366.1389 ANGLE = 3719.8273 DIHED = 5369.5880 1-4 NB = 1778.0367 1-4 EEL = 24413.1445 VDWAALS = 30079.9913 EELEC = -312074.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 282819.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195524.1598 EKtot = 49754.6072 EPtot = -245278.7670 BOND = 1455.3854 ANGLE = 3697.8970 DIHED = 5409.0948 1-4 NB = 1757.7835 1-4 EEL = 24367.2778 VDWAALS = 29967.7710 EELEC = -311933.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 282820.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195524.6173 EKtot = 49946.7907 EPtot = -245471.4081 BOND = 1371.3118 ANGLE = 3743.8129 DIHED = 5394.2057 1-4 NB = 1801.1465 1-4 EEL = 24355.9189 VDWAALS = 29524.2213 EELEC = -311662.0252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 282821.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195523.8250 EKtot = 49947.3675 EPtot = -245471.1925 BOND = 1406.5719 ANGLE = 3708.2776 DIHED = 5375.3823 1-4 NB = 1780.6048 1-4 EEL = 24346.2154 VDWAALS = 29784.0838 EELEC = -311872.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 282822.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195524.0487 EKtot = 49968.6814 EPtot = -245492.7301 BOND = 1392.0509 ANGLE = 3725.9466 DIHED = 5380.7206 1-4 NB = 1791.2860 1-4 EEL = 24337.5076 VDWAALS = 29288.8120 EELEC = -311409.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 282823.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195523.9911 EKtot = 50001.1364 EPtot = -245525.1275 BOND = 1406.2576 ANGLE = 3756.0490 DIHED = 5397.8418 1-4 NB = 1806.8519 1-4 EEL = 24352.9093 VDWAALS = 30021.8118 EELEC = -312266.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 282824.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195524.3669 EKtot = 49826.0283 EPtot = -245350.3952 BOND = 1400.2462 ANGLE = 3627.2392 DIHED = 5387.1782 1-4 NB = 1782.0458 1-4 EEL = 24435.4378 VDWAALS = 29602.6140 EELEC = -311585.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 282825.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195522.8008 EKtot = 49941.7143 EPtot = -245464.5151 BOND = 1384.2879 ANGLE = 3749.2012 DIHED = 5382.3784 1-4 NB = 1764.5297 1-4 EEL = 24350.4632 VDWAALS = 29709.9904 EELEC = -311805.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 282826.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195521.8836 EKtot = 49758.1790 EPtot = -245280.0627 BOND = 1395.1144 ANGLE = 3694.3521 DIHED = 5419.6416 1-4 NB = 1785.8297 1-4 EEL = 24366.2780 VDWAALS = 29865.0292 EELEC = -311806.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 282827.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195524.0734 EKtot = 49982.5819 EPtot = -245506.6553 BOND = 1342.7941 ANGLE = 3675.9612 DIHED = 5372.6676 1-4 NB = 1768.5358 1-4 EEL = 24361.6345 VDWAALS = 29798.0925 EELEC = -311826.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 282828.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195523.5005 EKtot = 50052.8060 EPtot = -245576.3065 BOND = 1391.0912 ANGLE = 3644.8621 DIHED = 5435.8031 1-4 NB = 1776.1683 1-4 EEL = 24423.6356 VDWAALS = 29682.7768 EELEC = -311930.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 282829.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195522.7254 EKtot = 49723.7174 EPtot = -245246.4428 BOND = 1385.7431 ANGLE = 3639.6725 DIHED = 5394.8013 1-4 NB = 1768.7851 1-4 EEL = 24322.8807 VDWAALS = 29879.8994 EELEC = -311638.2248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 282830.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195524.0506 EKtot = 49924.4798 EPtot = -245448.5304 BOND = 1398.2207 ANGLE = 3700.0944 DIHED = 5420.5265 1-4 NB = 1786.4107 1-4 EEL = 24417.0721 VDWAALS = 29392.5120 EELEC = -311563.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 282831.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195522.2915 EKtot = 49982.0135 EPtot = -245504.3050 BOND = 1372.0517 ANGLE = 3633.8015 DIHED = 5390.2964 1-4 NB = 1793.6404 1-4 EEL = 24377.9402 VDWAALS = 29618.6179 EELEC = -311690.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 282832.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195522.9672 EKtot = 49971.6777 EPtot = -245494.6449 BOND = 1380.4723 ANGLE = 3707.8397 DIHED = 5352.2669 1-4 NB = 1791.6043 1-4 EEL = 24381.3815 VDWAALS = 29801.9283 EELEC = -311910.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 282833.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195523.2521 EKtot = 49906.2783 EPtot = -245429.5304 BOND = 1385.0849 ANGLE = 3751.9671 DIHED = 5394.6666 1-4 NB = 1795.9212 1-4 EEL = 24483.1794 VDWAALS = 29707.0636 EELEC = -311947.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 282834.000 TEMP(K) = 304.36 PRESS = 0.0 Etot = -195523.9977 EKtot = 50187.4084 EPtot = -245711.4061 BOND = 1380.9087 ANGLE = 3742.3939 DIHED = 5364.0987 1-4 NB = 1799.5141 1-4 EEL = 24373.5063 VDWAALS = 29909.9805 EELEC = -312281.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 282835.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195522.7716 EKtot = 49899.4103 EPtot = -245422.1819 BOND = 1406.6109 ANGLE = 3741.1974 DIHED = 5396.9842 1-4 NB = 1813.6604 1-4 EEL = 24368.1455 VDWAALS = 30048.5178 EELEC = -312197.2982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 282836.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195523.4153 EKtot = 49864.3683 EPtot = -245387.7836 BOND = 1438.4486 ANGLE = 3631.3716 DIHED = 5413.5016 1-4 NB = 1794.8421 1-4 EEL = 24443.0067 VDWAALS = 30033.0198 EELEC = -312141.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 282837.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195523.3469 EKtot = 49905.1827 EPtot = -245428.5297 BOND = 1429.8864 ANGLE = 3708.6494 DIHED = 5412.9492 1-4 NB = 1771.9917 1-4 EEL = 24427.7984 VDWAALS = 30249.0982 EELEC = -312428.9029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 282838.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195523.3492 EKtot = 50033.1789 EPtot = -245556.5281 BOND = 1422.0693 ANGLE = 3702.4788 DIHED = 5381.6837 1-4 NB = 1817.6128 1-4 EEL = 24429.7621 VDWAALS = 29429.5852 EELEC = -311739.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 282839.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195523.4556 EKtot = 49925.8175 EPtot = -245449.2731 BOND = 1405.8531 ANGLE = 3741.6901 DIHED = 5375.1643 1-4 NB = 1784.6556 1-4 EEL = 24405.4474 VDWAALS = 29995.6520 EELEC = -312157.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 282840.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195524.8618 EKtot = 49973.1726 EPtot = -245498.0344 BOND = 1398.2007 ANGLE = 3772.4238 DIHED = 5404.8986 1-4 NB = 1762.5680 1-4 EEL = 24347.8826 VDWAALS = 29689.8012 EELEC = -311873.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 282841.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195525.3082 EKtot = 50014.3046 EPtot = -245539.6128 BOND = 1413.2351 ANGLE = 3666.1558 DIHED = 5383.3792 1-4 NB = 1822.8796 1-4 EEL = 24454.6469 VDWAALS = 29491.2839 EELEC = -311771.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 282842.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195524.2660 EKtot = 49854.5550 EPtot = -245378.8210 BOND = 1389.9039 ANGLE = 3769.0460 DIHED = 5422.3263 1-4 NB = 1780.3394 1-4 EEL = 24382.3785 VDWAALS = 29406.1550 EELEC = -311528.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 282843.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195523.4606 EKtot = 49824.5058 EPtot = -245347.9664 BOND = 1407.1432 ANGLE = 3779.8986 DIHED = 5382.2119 1-4 NB = 1773.7685 1-4 EEL = 24368.8894 VDWAALS = 30007.2562 EELEC = -312067.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 282844.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195524.5250 EKtot = 49972.4872 EPtot = -245497.0122 BOND = 1356.9390 ANGLE = 3781.3044 DIHED = 5372.7826 1-4 NB = 1791.2145 1-4 EEL = 24355.4514 VDWAALS = 29799.6171 EELEC = -311954.3211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 282845.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -195522.0342 EKtot = 49547.2109 EPtot = -245069.2451 BOND = 1414.4152 ANGLE = 3761.4019 DIHED = 5427.1938 1-4 NB = 1782.0046 1-4 EEL = 24356.9815 VDWAALS = 29515.5249 EELEC = -311326.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 282846.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195524.2227 EKtot = 49931.2980 EPtot = -245455.5206 BOND = 1438.7636 ANGLE = 3660.2432 DIHED = 5366.8395 1-4 NB = 1764.6917 1-4 EEL = 24346.1333 VDWAALS = 29680.9772 EELEC = -311713.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 282847.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -195522.8771 EKtot = 49628.6141 EPtot = -245151.4912 BOND = 1414.1996 ANGLE = 3732.7022 DIHED = 5385.8469 1-4 NB = 1786.8127 1-4 EEL = 24379.0952 VDWAALS = 29986.3570 EELEC = -311836.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 282848.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195524.0164 EKtot = 49972.1051 EPtot = -245496.1215 BOND = 1392.4238 ANGLE = 3679.8154 DIHED = 5384.6845 1-4 NB = 1793.5613 1-4 EEL = 24371.8209 VDWAALS = 30142.8926 EELEC = -312261.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 282849.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195524.2755 EKtot = 49988.6947 EPtot = -245512.9702 BOND = 1394.1553 ANGLE = 3754.4979 DIHED = 5382.1986 1-4 NB = 1751.5062 1-4 EEL = 24331.0509 VDWAALS = 30146.8452 EELEC = -312273.2242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 282850.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195523.4703 EKtot = 49889.6529 EPtot = -245413.1232 BOND = 1438.6248 ANGLE = 3726.6166 DIHED = 5398.3620 1-4 NB = 1789.9250 1-4 EEL = 24346.1035 VDWAALS = 29911.6563 EELEC = -312024.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 282851.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195523.8288 EKtot = 50000.4921 EPtot = -245524.3209 BOND = 1403.3867 ANGLE = 3712.7997 DIHED = 5382.1947 1-4 NB = 1783.0454 1-4 EEL = 24364.9103 VDWAALS = 30336.5661 EELEC = -312507.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 282852.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195525.0233 EKtot = 49879.4711 EPtot = -245404.4944 BOND = 1352.7601 ANGLE = 3773.3505 DIHED = 5355.4911 1-4 NB = 1785.9729 1-4 EEL = 24320.8872 VDWAALS = 29634.3141 EELEC = -311627.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 282853.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195523.0893 EKtot = 49776.1113 EPtot = -245299.2005 BOND = 1406.5746 ANGLE = 3814.3178 DIHED = 5400.4978 1-4 NB = 1757.2755 1-4 EEL = 24355.3904 VDWAALS = 29739.8491 EELEC = -311773.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 282854.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195523.8603 EKtot = 49889.7722 EPtot = -245413.6326 BOND = 1407.4726 ANGLE = 3713.4824 DIHED = 5387.5408 1-4 NB = 1766.6030 1-4 EEL = 24407.2835 VDWAALS = 29624.2680 EELEC = -311720.2829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 282855.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195525.4865 EKtot = 50078.2100 EPtot = -245603.6965 BOND = 1350.1426 ANGLE = 3697.1348 DIHED = 5401.5192 1-4 NB = 1797.2764 1-4 EEL = 24473.1449 VDWAALS = 29956.1826 EELEC = -312279.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 282856.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195524.0162 EKtot = 50089.5492 EPtot = -245613.5655 BOND = 1468.3903 ANGLE = 3804.4657 DIHED = 5372.5415 1-4 NB = 1717.9016 1-4 EEL = 24389.1053 VDWAALS = 29918.8092 EELEC = -312284.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 282857.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195525.0614 EKtot = 49816.7390 EPtot = -245341.8003 BOND = 1432.7708 ANGLE = 3654.3091 DIHED = 5382.9914 1-4 NB = 1760.6576 1-4 EEL = 24385.2863 VDWAALS = 29428.5462 EELEC = -311386.3617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 282858.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195523.3980 EKtot = 50008.3881 EPtot = -245531.7861 BOND = 1391.0284 ANGLE = 3756.0444 DIHED = 5370.8239 1-4 NB = 1791.0692 1-4 EEL = 24368.6278 VDWAALS = 30097.3743 EELEC = -312306.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 282859.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195523.1327 EKtot = 49860.2308 EPtot = -245383.3636 BOND = 1435.7880 ANGLE = 3740.7568 DIHED = 5440.2465 1-4 NB = 1795.1242 1-4 EEL = 24387.0365 VDWAALS = 29870.3868 EELEC = -312052.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 282860.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195523.3406 EKtot = 50124.8299 EPtot = -245648.1705 BOND = 1408.4942 ANGLE = 3739.9212 DIHED = 5393.8562 1-4 NB = 1803.2957 1-4 EEL = 24451.3376 VDWAALS = 29606.8809 EELEC = -312051.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 282861.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195523.7054 EKtot = 49808.7121 EPtot = -245332.4176 BOND = 1393.9806 ANGLE = 3820.9664 DIHED = 5389.4140 1-4 NB = 1790.8789 1-4 EEL = 24412.1956 VDWAALS = 29840.9156 EELEC = -311980.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 282862.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195523.7395 EKtot = 49864.8430 EPtot = -245388.5825 BOND = 1382.9750 ANGLE = 3782.9630 DIHED = 5428.9960 1-4 NB = 1768.3476 1-4 EEL = 24403.8541 VDWAALS = 30006.7144 EELEC = -312162.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 282863.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195524.2045 EKtot = 49935.8303 EPtot = -245460.0347 BOND = 1387.3076 ANGLE = 3711.4431 DIHED = 5373.1536 1-4 NB = 1808.0789 1-4 EEL = 24437.7195 VDWAALS = 29595.3278 EELEC = -311773.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 282864.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195524.3937 EKtot = 49973.0707 EPtot = -245497.4644 BOND = 1403.0602 ANGLE = 3688.7673 DIHED = 5402.4071 1-4 NB = 1813.4074 1-4 EEL = 24402.0802 VDWAALS = 30257.7142 EELEC = -312464.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 282865.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195523.0917 EKtot = 49847.0100 EPtot = -245370.1016 BOND = 1348.6137 ANGLE = 3706.0308 DIHED = 5393.4975 1-4 NB = 1846.4536 1-4 EEL = 24480.4581 VDWAALS = 30105.6266 EELEC = -312250.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 282866.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195522.1222 EKtot = 50003.0262 EPtot = -245525.1484 BOND = 1376.7946 ANGLE = 3780.5185 DIHED = 5366.5018 1-4 NB = 1788.5265 1-4 EEL = 24352.8529 VDWAALS = 29740.6380 EELEC = -311930.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 282867.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195523.1658 EKtot = 50066.5499 EPtot = -245589.7157 BOND = 1437.8114 ANGLE = 3663.3930 DIHED = 5396.7554 1-4 NB = 1809.7770 1-4 EEL = 24386.0182 VDWAALS = 29894.6991 EELEC = -312178.1698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 282868.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195523.4138 EKtot = 49854.6039 EPtot = -245378.0177 BOND = 1403.2867 ANGLE = 3723.3294 DIHED = 5398.2273 1-4 NB = 1761.2101 1-4 EEL = 24380.7662 VDWAALS = 29635.8351 EELEC = -311680.6726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 282869.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195523.7505 EKtot = 49994.9427 EPtot = -245518.6933 BOND = 1370.2282 ANGLE = 3737.5490 DIHED = 5373.0627 1-4 NB = 1768.6438 1-4 EEL = 24391.0737 VDWAALS = 29708.4418 EELEC = -311867.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 282870.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195522.5570 EKtot = 50075.8217 EPtot = -245598.3788 BOND = 1410.3731 ANGLE = 3661.7291 DIHED = 5447.2862 1-4 NB = 1787.8904 1-4 EEL = 24444.7636 VDWAALS = 29904.6331 EELEC = -312255.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 282871.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195522.2551 EKtot = 49853.7558 EPtot = -245376.0109 BOND = 1434.7889 ANGLE = 3700.4786 DIHED = 5406.2706 1-4 NB = 1751.7959 1-4 EEL = 24371.4488 VDWAALS = 29597.7565 EELEC = -311638.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 282872.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195523.8454 EKtot = 50008.4032 EPtot = -245532.2486 BOND = 1388.4048 ANGLE = 3690.5527 DIHED = 5372.4013 1-4 NB = 1778.4327 1-4 EEL = 24387.9671 VDWAALS = 30012.6315 EELEC = -312162.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 282873.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195523.0640 EKtot = 49934.1837 EPtot = -245457.2478 BOND = 1362.1893 ANGLE = 3731.6891 DIHED = 5424.0611 1-4 NB = 1771.9133 1-4 EEL = 24397.7188 VDWAALS = 29783.2621 EELEC = -311928.0815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 282874.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195522.1446 EKtot = 49726.0481 EPtot = -245248.1927 BOND = 1423.5093 ANGLE = 3730.8035 DIHED = 5372.1521 1-4 NB = 1787.3752 1-4 EEL = 24317.1660 VDWAALS = 29862.1213 EELEC = -311741.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 282875.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -195523.5260 EKtot = 49452.8999 EPtot = -244976.4258 BOND = 1439.8655 ANGLE = 3722.9017 DIHED = 5393.1015 1-4 NB = 1756.2973 1-4 EEL = 24415.1141 VDWAALS = 29562.4019 EELEC = -311266.1077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 282876.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -195523.9931 EKtot = 50131.0247 EPtot = -245655.0178 BOND = 1392.9446 ANGLE = 3743.4371 DIHED = 5398.2450 1-4 NB = 1761.2910 1-4 EEL = 24363.9203 VDWAALS = 30017.5896 EELEC = -312332.4454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 282877.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195523.5436 EKtot = 49909.7104 EPtot = -245433.2540 BOND = 1439.8891 ANGLE = 3678.3883 DIHED = 5370.4854 1-4 NB = 1769.1419 1-4 EEL = 24346.5524 VDWAALS = 29689.6819 EELEC = -311727.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 282878.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195522.6011 EKtot = 49733.2728 EPtot = -245255.8739 BOND = 1426.8305 ANGLE = 3732.9696 DIHED = 5383.0097 1-4 NB = 1777.9881 1-4 EEL = 24357.5809 VDWAALS = 29452.8917 EELEC = -311387.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 282879.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195523.3041 EKtot = 49850.0286 EPtot = -245373.3327 BOND = 1394.2626 ANGLE = 3672.6492 DIHED = 5389.2474 1-4 NB = 1802.7859 1-4 EEL = 24437.3301 VDWAALS = 29626.6518 EELEC = -311696.2596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 282880.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195524.8547 EKtot = 50086.4035 EPtot = -245611.2582 BOND = 1398.1632 ANGLE = 3670.3029 DIHED = 5392.2732 1-4 NB = 1810.2431 1-4 EEL = 24345.5055 VDWAALS = 29646.0096 EELEC = -311873.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 282881.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195523.7108 EKtot = 50040.2691 EPtot = -245563.9798 BOND = 1320.6930 ANGLE = 3702.6457 DIHED = 5385.1677 1-4 NB = 1801.0203 1-4 EEL = 24425.7891 VDWAALS = 29561.5596 EELEC = -311760.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 282882.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195524.0045 EKtot = 49921.1039 EPtot = -245445.1084 BOND = 1377.7122 ANGLE = 3646.1733 DIHED = 5389.6753 1-4 NB = 1762.7409 1-4 EEL = 24377.0347 VDWAALS = 30254.3492 EELEC = -312252.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 282883.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -195524.4703 EKtot = 49583.5874 EPtot = -245108.0577 BOND = 1375.9641 ANGLE = 3718.0690 DIHED = 5405.7709 1-4 NB = 1778.4178 1-4 EEL = 24420.2566 VDWAALS = 29750.9094 EELEC = -311557.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 282884.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195525.1495 EKtot = 49899.1621 EPtot = -245424.3116 BOND = 1345.9766 ANGLE = 3635.8361 DIHED = 5388.1704 1-4 NB = 1801.5260 1-4 EEL = 24472.8037 VDWAALS = 29693.1541 EELEC = -311761.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 282885.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195523.5386 EKtot = 49674.4498 EPtot = -245197.9884 BOND = 1391.1752 ANGLE = 3671.8330 DIHED = 5388.7123 1-4 NB = 1789.1190 1-4 EEL = 24416.4498 VDWAALS = 29937.5286 EELEC = -311792.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 282886.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195523.0423 EKtot = 49762.7280 EPtot = -245285.7703 BOND = 1431.8418 ANGLE = 3714.6061 DIHED = 5389.5364 1-4 NB = 1777.6669 1-4 EEL = 24298.7533 VDWAALS = 29861.1297 EELEC = -311759.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 282887.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -195521.9993 EKtot = 49526.6375 EPtot = -245048.6368 BOND = 1397.3776 ANGLE = 3781.4416 DIHED = 5404.2249 1-4 NB = 1789.1854 1-4 EEL = 24359.9657 VDWAALS = 29621.3956 EELEC = -311402.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 282888.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195523.6674 EKtot = 49943.8898 EPtot = -245467.5572 BOND = 1438.7881 ANGLE = 3644.6443 DIHED = 5403.8913 1-4 NB = 1781.0213 1-4 EEL = 24428.4214 VDWAALS = 29962.0406 EELEC = -312126.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 282889.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195523.5510 EKtot = 50093.5618 EPtot = -245617.1128 BOND = 1428.1914 ANGLE = 3683.0264 DIHED = 5413.2033 1-4 NB = 1788.6479 1-4 EEL = 24378.7861 VDWAALS = 29667.6198 EELEC = -311976.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 282890.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195524.2869 EKtot = 49861.9129 EPtot = -245386.1997 BOND = 1440.9284 ANGLE = 3685.6736 DIHED = 5428.8200 1-4 NB = 1789.2581 1-4 EEL = 24424.2671 VDWAALS = 30517.5577 EELEC = -312672.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 282891.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195524.0505 EKtot = 49971.4202 EPtot = -245495.4707 BOND = 1426.8360 ANGLE = 3789.2554 DIHED = 5388.0701 1-4 NB = 1761.8609 1-4 EEL = 24389.0486 VDWAALS = 29836.1729 EELEC = -312086.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 282892.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -195524.3448 EKtot = 49549.4528 EPtot = -245073.7977 BOND = 1461.4975 ANGLE = 3678.8154 DIHED = 5464.8019 1-4 NB = 1777.3893 1-4 EEL = 24409.6085 VDWAALS = 29633.7064 EELEC = -311499.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 282893.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195524.5937 EKtot = 50098.6049 EPtot = -245623.1986 BOND = 1434.4422 ANGLE = 3749.9010 DIHED = 5381.7237 1-4 NB = 1765.1240 1-4 EEL = 24377.4320 VDWAALS = 29842.1396 EELEC = -312173.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 282894.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195524.5397 EKtot = 49993.8348 EPtot = -245518.3745 BOND = 1413.8153 ANGLE = 3699.8869 DIHED = 5392.0338 1-4 NB = 1789.1007 1-4 EEL = 24429.9286 VDWAALS = 30083.5608 EELEC = -312326.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 282895.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195523.1928 EKtot = 49785.5103 EPtot = -245308.7031 BOND = 1438.0701 ANGLE = 3647.1628 DIHED = 5421.2946 1-4 NB = 1805.6240 1-4 EEL = 24339.1784 VDWAALS = 29769.3989 EELEC = -311729.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 282896.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195522.9164 EKtot = 49743.1676 EPtot = -245266.0841 BOND = 1427.9810 ANGLE = 3687.1748 DIHED = 5423.6811 1-4 NB = 1807.4778 1-4 EEL = 24449.2742 VDWAALS = 29692.3800 EELEC = -311754.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 282897.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195524.0377 EKtot = 49768.2198 EPtot = -245292.2575 BOND = 1380.0520 ANGLE = 3740.1633 DIHED = 5426.8663 1-4 NB = 1787.4790 1-4 EEL = 24357.3389 VDWAALS = 30042.0379 EELEC = -312026.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 282898.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195523.7727 EKtot = 49988.9806 EPtot = -245512.7533 BOND = 1409.5509 ANGLE = 3677.8169 DIHED = 5439.3262 1-4 NB = 1764.5867 1-4 EEL = 24417.5543 VDWAALS = 29949.3021 EELEC = -312170.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 282899.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195525.0259 EKtot = 49968.5887 EPtot = -245493.6146 BOND = 1377.1196 ANGLE = 3660.4761 DIHED = 5388.6683 1-4 NB = 1771.2679 1-4 EEL = 24425.1450 VDWAALS = 29893.4214 EELEC = -312009.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 282900.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195524.3953 EKtot = 49957.2361 EPtot = -245481.6314 BOND = 1370.3276 ANGLE = 3652.6661 DIHED = 5421.1334 1-4 NB = 1778.3464 1-4 EEL = 24430.9622 VDWAALS = 30230.6217 EELEC = -312365.6889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 282901.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195524.2307 EKtot = 49986.8035 EPtot = -245511.0342 BOND = 1365.8633 ANGLE = 3761.9915 DIHED = 5370.0195 1-4 NB = 1797.0323 1-4 EEL = 24427.2390 VDWAALS = 30091.0802 EELEC = -312324.2599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 282902.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195525.0401 EKtot = 50069.3744 EPtot = -245594.4145 BOND = 1402.4049 ANGLE = 3631.8100 DIHED = 5358.8036 1-4 NB = 1769.1730 1-4 EEL = 24398.6548 VDWAALS = 29721.2962 EELEC = -311876.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 282903.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195523.0890 EKtot = 49712.7758 EPtot = -245235.8648 BOND = 1412.3224 ANGLE = 3713.5334 DIHED = 5408.0150 1-4 NB = 1795.1689 1-4 EEL = 24366.7000 VDWAALS = 29613.2246 EELEC = -311544.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 282904.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195523.4309 EKtot = 49838.1733 EPtot = -245361.6042 BOND = 1373.4746 ANGLE = 3679.3139 DIHED = 5372.8385 1-4 NB = 1804.3021 1-4 EEL = 24415.6562 VDWAALS = 29878.0248 EELEC = -311885.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 282905.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195523.9604 EKtot = 50003.8410 EPtot = -245527.8014 BOND = 1447.2146 ANGLE = 3602.7008 DIHED = 5424.4644 1-4 NB = 1761.8060 1-4 EEL = 24448.4525 VDWAALS = 30023.2577 EELEC = -312235.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 282906.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195523.0639 EKtot = 49982.4594 EPtot = -245505.5233 BOND = 1364.6134 ANGLE = 3752.2041 DIHED = 5388.9795 1-4 NB = 1810.6474 1-4 EEL = 24470.1998 VDWAALS = 29629.7218 EELEC = -311921.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 282907.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195524.2211 EKtot = 49823.5418 EPtot = -245347.7628 BOND = 1447.6685 ANGLE = 3684.7122 DIHED = 5411.7430 1-4 NB = 1747.7249 1-4 EEL = 24368.6562 VDWAALS = 29944.8644 EELEC = -311953.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 282908.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195524.6623 EKtot = 49822.3889 EPtot = -245347.0512 BOND = 1390.8437 ANGLE = 3689.1088 DIHED = 5397.4792 1-4 NB = 1776.0014 1-4 EEL = 24428.7729 VDWAALS = 29684.3875 EELEC = -311713.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 282909.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195522.5385 EKtot = 49807.9911 EPtot = -245330.5295 BOND = 1394.7019 ANGLE = 3738.5859 DIHED = 5372.4656 1-4 NB = 1783.3136 1-4 EEL = 24365.7081 VDWAALS = 30041.7090 EELEC = -312027.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 282910.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195523.9600 EKtot = 49981.0452 EPtot = -245505.0051 BOND = 1354.3174 ANGLE = 3694.5428 DIHED = 5439.2861 1-4 NB = 1785.6628 1-4 EEL = 24407.4357 VDWAALS = 29753.6972 EELEC = -311939.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 282911.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195524.8213 EKtot = 49808.8674 EPtot = -245333.6887 BOND = 1419.4272 ANGLE = 3688.6335 DIHED = 5411.3583 1-4 NB = 1785.5741 1-4 EEL = 24414.9379 VDWAALS = 29838.0373 EELEC = -311891.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 282912.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195524.4664 EKtot = 49813.4476 EPtot = -245337.9141 BOND = 1391.7909 ANGLE = 3651.5060 DIHED = 5338.8978 1-4 NB = 1776.1852 1-4 EEL = 24424.3904 VDWAALS = 29883.2975 EELEC = -311803.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 282913.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195523.6476 EKtot = 50044.0319 EPtot = -245567.6795 BOND = 1383.8974 ANGLE = 3670.3760 DIHED = 5358.3507 1-4 NB = 1778.6660 1-4 EEL = 24415.3859 VDWAALS = 29783.4248 EELEC = -311957.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 282914.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195523.8034 EKtot = 49796.2746 EPtot = -245320.0780 BOND = 1372.6873 ANGLE = 3697.4307 DIHED = 5386.8029 1-4 NB = 1811.1167 1-4 EEL = 24478.0661 VDWAALS = 30089.6959 EELEC = -312155.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 282915.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195522.7940 EKtot = 49740.5060 EPtot = -245263.3000 BOND = 1411.4512 ANGLE = 3651.6586 DIHED = 5378.5441 1-4 NB = 1782.9590 1-4 EEL = 24443.7148 VDWAALS = 29630.9437 EELEC = -311562.5715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 282916.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195522.5429 EKtot = 50063.6765 EPtot = -245586.2194 BOND = 1398.8986 ANGLE = 3679.4279 DIHED = 5394.4568 1-4 NB = 1794.1517 1-4 EEL = 24416.9969 VDWAALS = 29537.4222 EELEC = -311807.5733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 282917.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195524.9071 EKtot = 50082.6410 EPtot = -245607.5481 BOND = 1419.0682 ANGLE = 3696.0543 DIHED = 5403.0759 1-4 NB = 1759.4290 1-4 EEL = 24378.6076 VDWAALS = 29824.9779 EELEC = -312088.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 282918.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195522.2199 EKtot = 49844.2513 EPtot = -245366.4712 BOND = 1390.1665 ANGLE = 3713.6065 DIHED = 5385.4195 1-4 NB = 1791.7614 1-4 EEL = 24434.5730 VDWAALS = 29760.7837 EELEC = -311842.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 282919.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195522.7678 EKtot = 50035.5870 EPtot = -245558.3548 BOND = 1328.6221 ANGLE = 3785.1415 DIHED = 5366.4667 1-4 NB = 1792.2060 1-4 EEL = 24391.2617 VDWAALS = 29934.0158 EELEC = -312156.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 282920.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195522.9086 EKtot = 49720.9335 EPtot = -245243.8421 BOND = 1403.4183 ANGLE = 3784.5121 DIHED = 5359.4981 1-4 NB = 1776.6217 1-4 EEL = 24343.6962 VDWAALS = 29449.2779 EELEC = -311360.8662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 282921.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195524.6905 EKtot = 50076.1122 EPtot = -245600.8027 BOND = 1384.4475 ANGLE = 3685.8068 DIHED = 5355.1621 1-4 NB = 1804.2142 1-4 EEL = 24387.4476 VDWAALS = 29823.5585 EELEC = -312041.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 282922.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195523.1472 EKtot = 49818.5286 EPtot = -245341.6758 BOND = 1370.8990 ANGLE = 3747.8452 DIHED = 5373.6804 1-4 NB = 1814.0657 1-4 EEL = 24386.1586 VDWAALS = 30184.4482 EELEC = -312218.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 282923.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195525.0127 EKtot = 50055.2760 EPtot = -245580.2887 BOND = 1377.3271 ANGLE = 3642.4459 DIHED = 5351.0708 1-4 NB = 1836.7460 1-4 EEL = 24451.5074 VDWAALS = 29568.2734 EELEC = -311807.6593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 282924.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195524.7087 EKtot = 49961.4324 EPtot = -245486.1411 BOND = 1382.9471 ANGLE = 3712.1310 DIHED = 5384.1157 1-4 NB = 1766.5496 1-4 EEL = 24370.2486 VDWAALS = 29710.3458 EELEC = -311812.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 282925.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195524.1670 EKtot = 49886.9595 EPtot = -245411.1264 BOND = 1392.0434 ANGLE = 3723.9790 DIHED = 5383.8174 1-4 NB = 1801.3006 1-4 EEL = 24428.4018 VDWAALS = 29674.4026 EELEC = -311815.0712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 282926.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195523.6573 EKtot = 49900.6108 EPtot = -245424.2681 BOND = 1435.2713 ANGLE = 3735.0027 DIHED = 5386.9464 1-4 NB = 1800.7548 1-4 EEL = 24418.1516 VDWAALS = 29955.2327 EELEC = -312155.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 282927.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195525.8280 EKtot = 49969.6424 EPtot = -245495.4704 BOND = 1380.1411 ANGLE = 3730.9075 DIHED = 5402.5360 1-4 NB = 1765.9270 1-4 EEL = 24377.0364 VDWAALS = 29739.0642 EELEC = -311891.0827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 282928.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195523.7906 EKtot = 49717.9189 EPtot = -245241.7095 BOND = 1344.1394 ANGLE = 3756.7634 DIHED = 5420.4837 1-4 NB = 1766.8518 1-4 EEL = 24347.2068 VDWAALS = 29655.8899 EELEC = -311533.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 282929.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195523.7589 EKtot = 49974.7511 EPtot = -245498.5101 BOND = 1380.0974 ANGLE = 3740.1586 DIHED = 5357.6032 1-4 NB = 1810.7761 1-4 EEL = 24383.7472 VDWAALS = 30244.5852 EELEC = -312415.4778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 282930.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195525.0289 EKtot = 49932.0314 EPtot = -245457.0602 BOND = 1391.4078 ANGLE = 3726.4711 DIHED = 5404.4508 1-4 NB = 1758.9983 1-4 EEL = 24384.8961 VDWAALS = 29880.2760 EELEC = -312003.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 282931.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195522.7170 EKtot = 49823.9760 EPtot = -245346.6931 BOND = 1351.8591 ANGLE = 3795.5411 DIHED = 5414.3015 1-4 NB = 1799.1402 1-4 EEL = 24392.1469 VDWAALS = 29646.5579 EELEC = -311746.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 282932.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -195523.9240 EKtot = 49678.8039 EPtot = -245202.7278 BOND = 1397.8776 ANGLE = 3636.3923 DIHED = 5406.8723 1-4 NB = 1794.3808 1-4 EEL = 24455.5410 VDWAALS = 29673.7919 EELEC = -311567.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 282933.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195524.7209 EKtot = 50047.9189 EPtot = -245572.6398 BOND = 1374.4672 ANGLE = 3718.3324 DIHED = 5393.5323 1-4 NB = 1793.8148 1-4 EEL = 24396.7105 VDWAALS = 29932.7864 EELEC = -312182.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 282934.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195523.2514 EKtot = 49897.2150 EPtot = -245420.4664 BOND = 1444.5459 ANGLE = 3697.2987 DIHED = 5379.8303 1-4 NB = 1771.7618 1-4 EEL = 24365.2207 VDWAALS = 29668.5319 EELEC = -311747.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 282935.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195522.5956 EKtot = 49891.6357 EPtot = -245414.2313 BOND = 1400.9534 ANGLE = 3739.3851 DIHED = 5387.3309 1-4 NB = 1808.3186 1-4 EEL = 24397.1781 VDWAALS = 30163.1697 EELEC = -312310.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 282936.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195525.3728 EKtot = 50044.4965 EPtot = -245569.8693 BOND = 1402.5940 ANGLE = 3682.4899 DIHED = 5379.5939 1-4 NB = 1763.2477 1-4 EEL = 24370.6536 VDWAALS = 29926.4547 EELEC = -312094.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 282937.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195525.6739 EKtot = 50089.4992 EPtot = -245615.1731 BOND = 1384.5639 ANGLE = 3679.5456 DIHED = 5372.3087 1-4 NB = 1809.4365 1-4 EEL = 24463.0339 VDWAALS = 29990.3125 EELEC = -312314.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 282938.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195525.2723 EKtot = 49773.2404 EPtot = -245298.5126 BOND = 1375.6554 ANGLE = 3637.8029 DIHED = 5373.2987 1-4 NB = 1790.8466 1-4 EEL = 24471.9968 VDWAALS = 30174.9102 EELEC = -312123.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 282939.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195524.0133 EKtot = 49816.6810 EPtot = -245340.6944 BOND = 1430.5779 ANGLE = 3665.7929 DIHED = 5361.9813 1-4 NB = 1809.8470 1-4 EEL = 24423.6535 VDWAALS = 29894.4411 EELEC = -311926.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 282940.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195524.7706 EKtot = 49899.3118 EPtot = -245424.0824 BOND = 1388.9746 ANGLE = 3651.4324 DIHED = 5395.1419 1-4 NB = 1811.0423 1-4 EEL = 24437.4104 VDWAALS = 30027.0172 EELEC = -312135.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 282941.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195523.2039 EKtot = 49844.5642 EPtot = -245367.7681 BOND = 1371.4721 ANGLE = 3767.0283 DIHED = 5423.1218 1-4 NB = 1789.4985 1-4 EEL = 24461.7303 VDWAALS = 29641.8530 EELEC = -311822.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 282942.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195523.6950 EKtot = 50009.9531 EPtot = -245533.6481 BOND = 1417.4532 ANGLE = 3711.7220 DIHED = 5392.3764 1-4 NB = 1782.4779 1-4 EEL = 24437.4913 VDWAALS = 29675.4184 EELEC = -311950.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 282943.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195522.0636 EKtot = 49762.0870 EPtot = -245284.1506 BOND = 1393.2957 ANGLE = 3779.5862 DIHED = 5394.1560 1-4 NB = 1758.4659 1-4 EEL = 24391.7700 VDWAALS = 29431.5727 EELEC = -311432.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 282944.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195524.1750 EKtot = 50001.4469 EPtot = -245525.6219 BOND = 1342.2656 ANGLE = 3710.3629 DIHED = 5398.9437 1-4 NB = 1768.2672 1-4 EEL = 24373.0347 VDWAALS = 29937.2597 EELEC = -312055.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 282945.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195523.0291 EKtot = 49872.0926 EPtot = -245395.1218 BOND = 1349.2123 ANGLE = 3680.5644 DIHED = 5441.9341 1-4 NB = 1791.9845 1-4 EEL = 24490.5931 VDWAALS = 30083.4069 EELEC = -312232.8170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 282946.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195523.9974 EKtot = 50010.8623 EPtot = -245534.8597 BOND = 1357.8337 ANGLE = 3691.3008 DIHED = 5394.4600 1-4 NB = 1789.3550 1-4 EEL = 24400.8133 VDWAALS = 30100.1144 EELEC = -312268.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 282947.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195523.6697 EKtot = 49712.5027 EPtot = -245236.1724 BOND = 1376.0241 ANGLE = 3650.9916 DIHED = 5369.3771 1-4 NB = 1782.8510 1-4 EEL = 24476.0902 VDWAALS = 30239.2632 EELEC = -312130.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 282948.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195522.6233 EKtot = 49810.7180 EPtot = -245333.3414 BOND = 1359.0581 ANGLE = 3724.7826 DIHED = 5375.0744 1-4 NB = 1786.0415 1-4 EEL = 24406.6759 VDWAALS = 30103.4588 EELEC = -312088.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 282949.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195522.3483 EKtot = 49773.9614 EPtot = -245296.3097 BOND = 1414.6470 ANGLE = 3676.4819 DIHED = 5387.5170 1-4 NB = 1780.8020 1-4 EEL = 24383.6948 VDWAALS = 29862.2865 EELEC = -311801.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 282950.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195523.6606 EKtot = 49954.2434 EPtot = -245477.9040 BOND = 1422.4535 ANGLE = 3685.1029 DIHED = 5414.2271 1-4 NB = 1784.0493 1-4 EEL = 24381.9981 VDWAALS = 29886.4329 EELEC = -312052.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 282951.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -195524.2260 EKtot = 49616.8811 EPtot = -245141.1072 BOND = 1422.6185 ANGLE = 3647.5605 DIHED = 5388.2003 1-4 NB = 1807.2043 1-4 EEL = 24459.0295 VDWAALS = 29594.6066 EELEC = -311460.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 282952.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195524.7962 EKtot = 49997.2946 EPtot = -245522.0908 BOND = 1399.8290 ANGLE = 3772.2442 DIHED = 5404.9052 1-4 NB = 1767.5543 1-4 EEL = 24386.2903 VDWAALS = 29778.4416 EELEC = -312031.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 282953.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195523.0128 EKtot = 49767.4030 EPtot = -245290.4158 BOND = 1380.9783 ANGLE = 3763.9064 DIHED = 5406.9733 1-4 NB = 1764.3832 1-4 EEL = 24360.8735 VDWAALS = 30110.6719 EELEC = -312078.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 282954.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195524.6764 EKtot = 50011.2490 EPtot = -245535.9254 BOND = 1379.0208 ANGLE = 3753.3173 DIHED = 5392.5485 1-4 NB = 1775.7826 1-4 EEL = 24469.6275 VDWAALS = 29844.8086 EELEC = -312151.0308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 282955.000 TEMP(K) = 304.86 PRESS = 0.0 Etot = -195524.2283 EKtot = 50270.7771 EPtot = -245795.0053 BOND = 1412.5722 ANGLE = 3706.2521 DIHED = 5373.2259 1-4 NB = 1762.3886 1-4 EEL = 24438.9287 VDWAALS = 30466.2454 EELEC = -312954.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 282956.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195523.7747 EKtot = 50180.2400 EPtot = -245704.0147 BOND = 1430.8640 ANGLE = 3754.6717 DIHED = 5410.7445 1-4 NB = 1770.7279 1-4 EEL = 24359.2746 VDWAALS = 29915.5872 EELEC = -312345.8846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 282957.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195523.7943 EKtot = 49808.2884 EPtot = -245332.0827 BOND = 1390.5141 ANGLE = 3720.4774 DIHED = 5401.0698 1-4 NB = 1820.3161 1-4 EEL = 24409.2065 VDWAALS = 30207.6252 EELEC = -312281.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 282958.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195525.5685 EKtot = 49763.1207 EPtot = -245288.6892 BOND = 1392.6936 ANGLE = 3724.9067 DIHED = 5413.7115 1-4 NB = 1760.0936 1-4 EEL = 24360.8652 VDWAALS = 29796.6099 EELEC = -311737.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 282959.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195524.6347 EKtot = 49903.6901 EPtot = -245428.3249 BOND = 1342.5079 ANGLE = 3695.9611 DIHED = 5414.9056 1-4 NB = 1821.4475 1-4 EEL = 24504.7812 VDWAALS = 30262.5124 EELEC = -312470.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 282960.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195523.6285 EKtot = 49767.5773 EPtot = -245291.2059 BOND = 1425.7932 ANGLE = 3766.2542 DIHED = 5403.4003 1-4 NB = 1785.1669 1-4 EEL = 24403.5015 VDWAALS = 29611.2143 EELEC = -311686.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 282961.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -195523.9521 EKtot = 50184.8250 EPtot = -245708.7772 BOND = 1418.3591 ANGLE = 3734.6441 DIHED = 5407.1834 1-4 NB = 1782.0139 1-4 EEL = 24366.4691 VDWAALS = 29938.7772 EELEC = -312356.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 282962.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195523.1753 EKtot = 49682.7021 EPtot = -245205.8774 BOND = 1444.6504 ANGLE = 3723.5406 DIHED = 5436.7366 1-4 NB = 1801.7808 1-4 EEL = 24437.3530 VDWAALS = 29662.8356 EELEC = -311712.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 282963.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195524.7730 EKtot = 50059.7514 EPtot = -245584.5244 BOND = 1434.2165 ANGLE = 3773.4971 DIHED = 5431.0429 1-4 NB = 1792.8899 1-4 EEL = 24399.8171 VDWAALS = 29969.4676 EELEC = -312385.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 282964.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195524.1732 EKtot = 49800.6234 EPtot = -245324.7966 BOND = 1361.4967 ANGLE = 3755.8792 DIHED = 5412.4358 1-4 NB = 1796.5567 1-4 EEL = 24405.6652 VDWAALS = 29650.4652 EELEC = -311707.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 282965.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195524.4638 EKtot = 49837.8310 EPtot = -245362.2948 BOND = 1436.4391 ANGLE = 3747.9738 DIHED = 5404.9125 1-4 NB = 1758.2197 1-4 EEL = 24387.9800 VDWAALS = 29961.0692 EELEC = -312058.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 282966.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195524.1355 EKtot = 49849.1757 EPtot = -245373.3112 BOND = 1397.8511 ANGLE = 3763.0216 DIHED = 5406.7445 1-4 NB = 1781.4192 1-4 EEL = 24411.6875 VDWAALS = 29619.4870 EELEC = -311753.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 282967.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195524.3150 EKtot = 50087.0612 EPtot = -245611.3761 BOND = 1392.2161 ANGLE = 3730.2659 DIHED = 5408.6766 1-4 NB = 1802.6071 1-4 EEL = 24429.6176 VDWAALS = 29794.9797 EELEC = -312169.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 282968.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195524.0941 EKtot = 50027.4686 EPtot = -245551.5628 BOND = 1434.4607 ANGLE = 3648.4335 DIHED = 5420.9765 1-4 NB = 1787.9803 1-4 EEL = 24395.1098 VDWAALS = 30124.1889 EELEC = -312362.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 282969.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195523.3658 EKtot = 49836.2297 EPtot = -245359.5955 BOND = 1422.3356 ANGLE = 3747.5955 DIHED = 5417.7327 1-4 NB = 1795.5208 1-4 EEL = 24417.3974 VDWAALS = 29882.6215 EELEC = -312042.7991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 282970.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195523.5011 EKtot = 49850.2649 EPtot = -245373.7660 BOND = 1421.1078 ANGLE = 3682.4452 DIHED = 5367.6007 1-4 NB = 1791.1391 1-4 EEL = 24446.2012 VDWAALS = 29666.9182 EELEC = -311749.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 282971.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195523.8127 EKtot = 50171.4484 EPtot = -245695.2611 BOND = 1381.2820 ANGLE = 3780.5557 DIHED = 5394.6680 1-4 NB = 1769.8431 1-4 EEL = 24363.7045 VDWAALS = 29784.2132 EELEC = -312169.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 282972.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195524.4138 EKtot = 49998.5185 EPtot = -245522.9324 BOND = 1423.3903 ANGLE = 3774.1565 DIHED = 5396.6878 1-4 NB = 1769.5290 1-4 EEL = 24429.6037 VDWAALS = 29710.1735 EELEC = -312026.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 282973.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195524.7224 EKtot = 49839.8678 EPtot = -245364.5902 BOND = 1400.3015 ANGLE = 3678.1727 DIHED = 5417.1067 1-4 NB = 1788.7356 1-4 EEL = 24386.7088 VDWAALS = 30030.5267 EELEC = -312066.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 282974.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195524.3204 EKtot = 49700.2397 EPtot = -245224.5601 BOND = 1435.7538 ANGLE = 3697.1847 DIHED = 5351.3221 1-4 NB = 1781.9182 1-4 EEL = 24433.0431 VDWAALS = 29935.5535 EELEC = -311859.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 282975.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195525.8540 EKtot = 50041.3869 EPtot = -245567.2410 BOND = 1400.0862 ANGLE = 3697.8725 DIHED = 5386.6299 1-4 NB = 1788.4122 1-4 EEL = 24400.6040 VDWAALS = 29650.1096 EELEC = -311890.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 282976.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195524.1708 EKtot = 50001.7874 EPtot = -245525.9582 BOND = 1435.5449 ANGLE = 3772.4058 DIHED = 5402.6453 1-4 NB = 1768.1281 1-4 EEL = 24430.4707 VDWAALS = 29839.5740 EELEC = -312174.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 282977.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195523.3813 EKtot = 49978.1952 EPtot = -245501.5764 BOND = 1472.6305 ANGLE = 3746.6645 DIHED = 5366.8771 1-4 NB = 1770.8904 1-4 EEL = 24405.7877 VDWAALS = 29937.3786 EELEC = -312201.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 282978.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195524.6578 EKtot = 50003.0523 EPtot = -245527.7101 BOND = 1390.9360 ANGLE = 3658.8316 DIHED = 5389.5617 1-4 NB = 1800.6628 1-4 EEL = 24477.5670 VDWAALS = 30022.4089 EELEC = -312267.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 282979.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195523.4523 EKtot = 49742.5115 EPtot = -245265.9638 BOND = 1381.8840 ANGLE = 3708.8348 DIHED = 5445.4728 1-4 NB = 1800.7281 1-4 EEL = 24462.6186 VDWAALS = 29927.4401 EELEC = -311992.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 282980.000 TEMP(K) = 304.64 PRESS = 0.0 Etot = -195524.7698 EKtot = 50234.3821 EPtot = -245759.1519 BOND = 1451.7257 ANGLE = 3665.0911 DIHED = 5406.8660 1-4 NB = 1775.2160 1-4 EEL = 24381.8812 VDWAALS = 29986.7759 EELEC = -312426.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 282981.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195524.0175 EKtot = 49808.0451 EPtot = -245332.0626 BOND = 1412.3178 ANGLE = 3687.1351 DIHED = 5368.5263 1-4 NB = 1825.3112 1-4 EEL = 24393.4444 VDWAALS = 30448.0188 EELEC = -312466.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 282982.000 TEMP(K) = 304.65 PRESS = 0.0 Etot = -195527.0097 EKtot = 50235.8891 EPtot = -245762.8987 BOND = 1382.1322 ANGLE = 3736.0051 DIHED = 5447.1299 1-4 NB = 1819.9829 1-4 EEL = 24431.6012 VDWAALS = 29681.3303 EELEC = -312261.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 282983.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -195524.4952 EKtot = 50118.9444 EPtot = -245643.4395 BOND = 1468.5311 ANGLE = 3744.4259 DIHED = 5390.9271 1-4 NB = 1755.9917 1-4 EEL = 24319.7700 VDWAALS = 30102.0125 EELEC = -312425.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 282984.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195522.6296 EKtot = 49969.1805 EPtot = -245491.8100 BOND = 1406.5467 ANGLE = 3818.9162 DIHED = 5396.1488 1-4 NB = 1798.5796 1-4 EEL = 24368.9193 VDWAALS = 29761.7380 EELEC = -312042.6586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 282985.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195524.3481 EKtot = 49851.7277 EPtot = -245376.0758 BOND = 1332.3678 ANGLE = 3774.6150 DIHED = 5396.1915 1-4 NB = 1785.6443 1-4 EEL = 24371.4706 VDWAALS = 29892.4495 EELEC = -311928.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 282986.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195522.6364 EKtot = 49971.4868 EPtot = -245494.1231 BOND = 1353.9552 ANGLE = 3757.4226 DIHED = 5412.1581 1-4 NB = 1795.8114 1-4 EEL = 24375.8570 VDWAALS = 30175.7038 EELEC = -312365.0313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 282987.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195522.8931 EKtot = 49719.9778 EPtot = -245242.8708 BOND = 1396.2742 ANGLE = 3740.4258 DIHED = 5418.8955 1-4 NB = 1758.1591 1-4 EEL = 24392.1323 VDWAALS = 29944.1965 EELEC = -311892.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 282988.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195525.0252 EKtot = 49923.8108 EPtot = -245448.8361 BOND = 1371.2504 ANGLE = 3859.6218 DIHED = 5411.1951 1-4 NB = 1791.6303 1-4 EEL = 24362.1159 VDWAALS = 30346.0120 EELEC = -312590.6617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 282989.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195525.0564 EKtot = 49662.3630 EPtot = -245187.4195 BOND = 1381.9914 ANGLE = 3744.8248 DIHED = 5389.1091 1-4 NB = 1806.1563 1-4 EEL = 24497.7837 VDWAALS = 29692.9517 EELEC = -311700.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 282990.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195524.1871 EKtot = 49910.7527 EPtot = -245434.9399 BOND = 1383.5041 ANGLE = 3711.9955 DIHED = 5422.5993 1-4 NB = 1794.7781 1-4 EEL = 24433.1252 VDWAALS = 29784.3058 EELEC = -311965.2479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 282991.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195525.2184 EKtot = 49725.4433 EPtot = -245250.6617 BOND = 1377.0635 ANGLE = 3644.1045 DIHED = 5415.9622 1-4 NB = 1777.5525 1-4 EEL = 24450.2120 VDWAALS = 29665.1039 EELEC = -311580.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 282992.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195524.3958 EKtot = 49847.3354 EPtot = -245371.7312 BOND = 1386.1821 ANGLE = 3688.6885 DIHED = 5427.2385 1-4 NB = 1832.5729 1-4 EEL = 24400.0733 VDWAALS = 29406.1717 EELEC = -311512.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 282993.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195522.8498 EKtot = 49787.8158 EPtot = -245310.6656 BOND = 1390.0476 ANGLE = 3710.7144 DIHED = 5372.1743 1-4 NB = 1786.6300 1-4 EEL = 24382.4296 VDWAALS = 29784.1519 EELEC = -311736.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 282994.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195524.6764 EKtot = 50053.2071 EPtot = -245577.8836 BOND = 1407.6897 ANGLE = 3754.9243 DIHED = 5378.8002 1-4 NB = 1766.8648 1-4 EEL = 24333.4055 VDWAALS = 29941.1996 EELEC = -312160.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 282995.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195524.8204 EKtot = 49885.8820 EPtot = -245410.7025 BOND = 1408.1018 ANGLE = 3760.2404 DIHED = 5389.3015 1-4 NB = 1824.7320 1-4 EEL = 24388.4240 VDWAALS = 29799.3877 EELEC = -311980.8898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 282996.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -195523.7322 EKtot = 50146.7891 EPtot = -245670.5213 BOND = 1369.0571 ANGLE = 3693.8009 DIHED = 5394.4597 1-4 NB = 1806.9592 1-4 EEL = 24452.0700 VDWAALS = 30245.6085 EELEC = -312632.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 282997.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195523.2911 EKtot = 49863.9094 EPtot = -245387.2005 BOND = 1399.3333 ANGLE = 3818.4617 DIHED = 5437.4535 1-4 NB = 1772.4164 1-4 EEL = 24328.0425 VDWAALS = 29715.6149 EELEC = -311858.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 282998.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195524.6847 EKtot = 49939.7915 EPtot = -245464.4762 BOND = 1426.0242 ANGLE = 3777.9012 DIHED = 5423.6928 1-4 NB = 1781.3744 1-4 EEL = 24428.6556 VDWAALS = 29884.4844 EELEC = -312186.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 282999.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195523.7723 EKtot = 49922.1721 EPtot = -245445.9444 BOND = 1447.5963 ANGLE = 3751.4708 DIHED = 5410.8575 1-4 NB = 1794.1719 1-4 EEL = 24436.5235 VDWAALS = 29825.8292 EELEC = -312112.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 283000.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195524.7908 EKtot = 49783.9642 EPtot = -245308.7549 BOND = 1382.1870 ANGLE = 3781.0734 DIHED = 5422.6141 1-4 NB = 1785.2107 1-4 EEL = 24407.2058 VDWAALS = 29930.1742 EELEC = -312017.2201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 283001.000 TEMP(K) = 305.41 PRESS = 0.0 Etot = -195524.7791 EKtot = 50361.5816 EPtot = -245886.3607 BOND = 1369.0998 ANGLE = 3723.4912 DIHED = 5401.1396 1-4 NB = 1806.6807 1-4 EEL = 24399.6519 VDWAALS = 29846.2014 EELEC = -312432.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 283002.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -195523.6229 EKtot = 49561.1641 EPtot = -245084.7870 BOND = 1412.2308 ANGLE = 3741.1752 DIHED = 5428.8061 1-4 NB = 1774.1716 1-4 EEL = 24467.1213 VDWAALS = 29696.0302 EELEC = -311604.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 283003.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195526.2508 EKtot = 50134.4243 EPtot = -245660.6751 BOND = 1378.1018 ANGLE = 3735.3850 DIHED = 5349.0244 1-4 NB = 1783.1476 1-4 EEL = 24406.3568 VDWAALS = 30007.7048 EELEC = -312320.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 283004.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195524.6106 EKtot = 49837.8363 EPtot = -245362.4470 BOND = 1362.2424 ANGLE = 3703.8649 DIHED = 5457.1201 1-4 NB = 1779.8175 1-4 EEL = 24415.1106 VDWAALS = 29725.0965 EELEC = -311805.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 283005.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195523.5634 EKtot = 49895.7681 EPtot = -245419.3315 BOND = 1422.3880 ANGLE = 3689.3232 DIHED = 5404.5512 1-4 NB = 1776.0505 1-4 EEL = 24379.2573 VDWAALS = 30200.3930 EELEC = -312291.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 283006.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195525.1328 EKtot = 49792.0153 EPtot = -245317.1482 BOND = 1374.0266 ANGLE = 3724.9503 DIHED = 5385.9741 1-4 NB = 1755.5074 1-4 EEL = 24449.8682 VDWAALS = 29625.8062 EELEC = -311633.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 283007.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195523.0340 EKtot = 49752.5302 EPtot = -245275.5641 BOND = 1417.5171 ANGLE = 3716.9296 DIHED = 5395.1751 1-4 NB = 1793.5777 1-4 EEL = 24408.4866 VDWAALS = 29511.7057 EELEC = -311518.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 283008.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195523.9927 EKtot = 49858.3898 EPtot = -245382.3825 BOND = 1396.3915 ANGLE = 3778.6244 DIHED = 5389.8492 1-4 NB = 1802.8193 1-4 EEL = 24465.4495 VDWAALS = 29978.9056 EELEC = -312194.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 283009.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195524.4891 EKtot = 49834.3423 EPtot = -245358.8314 BOND = 1396.8332 ANGLE = 3700.2417 DIHED = 5397.1808 1-4 NB = 1793.0564 1-4 EEL = 24405.0075 VDWAALS = 29814.0158 EELEC = -311865.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 283010.000 TEMP(K) = 305.35 PRESS = 0.0 Etot = -195525.3698 EKtot = 50350.5916 EPtot = -245875.9614 BOND = 1383.5942 ANGLE = 3626.5602 DIHED = 5360.0046 1-4 NB = 1776.2954 1-4 EEL = 24426.4375 VDWAALS = 30007.6648 EELEC = -312456.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 283011.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195521.0035 EKtot = 49685.0671 EPtot = -245206.0706 BOND = 1412.9246 ANGLE = 3750.7882 DIHED = 5380.0623 1-4 NB = 1772.8712 1-4 EEL = 24419.2223 VDWAALS = 30036.3824 EELEC = -311978.3216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 283012.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195523.5891 EKtot = 50007.6169 EPtot = -245531.2060 BOND = 1427.3340 ANGLE = 3664.9275 DIHED = 5382.3501 1-4 NB = 1759.5836 1-4 EEL = 24377.3910 VDWAALS = 29898.9448 EELEC = -312041.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 283013.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195524.9491 EKtot = 49940.3428 EPtot = -245465.2919 BOND = 1397.2970 ANGLE = 3706.8757 DIHED = 5459.4198 1-4 NB = 1763.7779 1-4 EEL = 24316.1357 VDWAALS = 29708.0705 EELEC = -311816.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 283014.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195524.3903 EKtot = 49973.8252 EPtot = -245498.2156 BOND = 1431.3469 ANGLE = 3656.6961 DIHED = 5399.9158 1-4 NB = 1799.0358 1-4 EEL = 24474.8989 VDWAALS = 29709.6339 EELEC = -311969.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 283015.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195523.1173 EKtot = 49832.5683 EPtot = -245355.6856 BOND = 1456.2889 ANGLE = 3715.9962 DIHED = 5397.1077 1-4 NB = 1790.1980 1-4 EEL = 24368.6149 VDWAALS = 29630.5540 EELEC = -311714.4452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 283016.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -195523.4316 EKtot = 49627.4636 EPtot = -245150.8952 BOND = 1416.7372 ANGLE = 3565.6732 DIHED = 5402.9066 1-4 NB = 1760.5600 1-4 EEL = 24434.4056 VDWAALS = 30089.4106 EELEC = -311820.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 283017.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195524.5802 EKtot = 50133.5980 EPtot = -245658.1782 BOND = 1367.8115 ANGLE = 3724.5431 DIHED = 5398.5544 1-4 NB = 1790.5094 1-4 EEL = 24419.8668 VDWAALS = 29993.3012 EELEC = -312352.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 283018.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195524.3230 EKtot = 49869.2642 EPtot = -245393.5872 BOND = 1370.6591 ANGLE = 3729.1041 DIHED = 5416.5221 1-4 NB = 1786.6789 1-4 EEL = 24348.6801 VDWAALS = 29683.0901 EELEC = -311728.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 283019.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195523.1960 EKtot = 49861.5236 EPtot = -245384.7196 BOND = 1422.1640 ANGLE = 3697.2709 DIHED = 5399.9448 1-4 NB = 1774.0471 1-4 EEL = 24353.8789 VDWAALS = 29557.8078 EELEC = -311589.8331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 283020.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195524.9935 EKtot = 49990.8414 EPtot = -245515.8348 BOND = 1415.6034 ANGLE = 3729.0026 DIHED = 5377.1590 1-4 NB = 1758.2879 1-4 EEL = 24345.6370 VDWAALS = 30103.3491 EELEC = -312244.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 283021.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195523.4843 EKtot = 49895.2130 EPtot = -245418.6973 BOND = 1407.6126 ANGLE = 3710.6714 DIHED = 5379.7816 1-4 NB = 1769.5540 1-4 EEL = 24458.6762 VDWAALS = 30305.6152 EELEC = -312450.6083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 283022.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195524.1632 EKtot = 49897.3426 EPtot = -245421.5058 BOND = 1380.8177 ANGLE = 3690.7096 DIHED = 5352.9211 1-4 NB = 1814.9333 1-4 EEL = 24464.2948 VDWAALS = 30056.8051 EELEC = -312181.9874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 283023.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195523.8292 EKtot = 49760.1086 EPtot = -245283.9378 BOND = 1380.3804 ANGLE = 3707.8748 DIHED = 5370.2996 1-4 NB = 1824.2080 1-4 EEL = 24408.0105 VDWAALS = 30090.7506 EELEC = -312065.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 283024.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195524.4811 EKtot = 50024.8996 EPtot = -245549.3807 BOND = 1422.5780 ANGLE = 3730.8452 DIHED = 5393.4004 1-4 NB = 1774.2959 1-4 EEL = 24335.6257 VDWAALS = 29610.5129 EELEC = -311816.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 283025.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195524.5527 EKtot = 49871.1347 EPtot = -245395.6874 BOND = 1435.1219 ANGLE = 3632.5487 DIHED = 5413.1210 1-4 NB = 1779.9109 1-4 EEL = 24456.6654 VDWAALS = 30052.1294 EELEC = -312165.1847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 283026.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195524.1699 EKtot = 49775.6468 EPtot = -245299.8167 BOND = 1379.2332 ANGLE = 3706.1200 DIHED = 5374.7435 1-4 NB = 1799.3696 1-4 EEL = 24434.6679 VDWAALS = 30478.0635 EELEC = -312472.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 283027.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195524.5462 EKtot = 49955.6632 EPtot = -245480.2094 BOND = 1419.1828 ANGLE = 3767.5740 DIHED = 5373.8893 1-4 NB = 1776.3011 1-4 EEL = 24409.4108 VDWAALS = 29658.6297 EELEC = -311885.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 283028.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195523.2239 EKtot = 49825.5799 EPtot = -245348.8039 BOND = 1404.3615 ANGLE = 3777.2823 DIHED = 5373.1173 1-4 NB = 1787.3829 1-4 EEL = 24329.4506 VDWAALS = 29472.2871 EELEC = -311492.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 283029.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195522.8762 EKtot = 49700.0321 EPtot = -245222.9084 BOND = 1431.4883 ANGLE = 3704.7747 DIHED = 5388.2733 1-4 NB = 1767.9845 1-4 EEL = 24319.8649 VDWAALS = 29631.9796 EELEC = -311467.2737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 283030.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195522.7585 EKtot = 49813.5437 EPtot = -245336.3022 BOND = 1436.0812 ANGLE = 3688.9927 DIHED = 5433.7444 1-4 NB = 1790.6790 1-4 EEL = 24354.1849 VDWAALS = 29540.0938 EELEC = -311580.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 283031.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195523.4515 EKtot = 49824.3446 EPtot = -245347.7961 BOND = 1380.5644 ANGLE = 3671.8249 DIHED = 5389.0280 1-4 NB = 1798.4994 1-4 EEL = 24448.9215 VDWAALS = 29436.7578 EELEC = -311473.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 283032.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195526.1473 EKtot = 49969.9221 EPtot = -245496.0694 BOND = 1401.1967 ANGLE = 3674.7443 DIHED = 5367.2592 1-4 NB = 1806.9474 1-4 EEL = 24423.9386 VDWAALS = 29485.3039 EELEC = -311655.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 283033.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195524.0638 EKtot = 50094.6402 EPtot = -245618.7040 BOND = 1365.5208 ANGLE = 3735.3532 DIHED = 5419.4529 1-4 NB = 1766.2728 1-4 EEL = 24377.3900 VDWAALS = 29323.6719 EELEC = -311606.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 283034.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195524.3285 EKtot = 49957.3695 EPtot = -245481.6980 BOND = 1445.8314 ANGLE = 3730.4763 DIHED = 5433.4608 1-4 NB = 1801.8430 1-4 EEL = 24409.6799 VDWAALS = 29995.1860 EELEC = -312298.1755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 283035.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195522.7733 EKtot = 49832.3267 EPtot = -245355.0999 BOND = 1454.7064 ANGLE = 3797.5087 DIHED = 5430.6920 1-4 NB = 1739.7556 1-4 EEL = 24367.2953 VDWAALS = 29564.4202 EELEC = -311709.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 283036.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195523.9661 EKtot = 50064.8291 EPtot = -245588.7951 BOND = 1401.4001 ANGLE = 3705.0906 DIHED = 5400.4736 1-4 NB = 1783.1248 1-4 EEL = 24342.8349 VDWAALS = 29927.3251 EELEC = -312149.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 283037.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195522.8828 EKtot = 49919.4778 EPtot = -245442.3606 BOND = 1406.5497 ANGLE = 3813.3948 DIHED = 5377.6628 1-4 NB = 1801.1794 1-4 EEL = 24361.1968 VDWAALS = 30580.8051 EELEC = -312783.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 283038.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195523.9730 EKtot = 49988.7332 EPtot = -245512.7062 BOND = 1392.8007 ANGLE = 3742.3488 DIHED = 5397.2205 1-4 NB = 1764.0149 1-4 EEL = 24376.1934 VDWAALS = 29848.8182 EELEC = -312034.1027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 283039.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195523.2697 EKtot = 49914.5895 EPtot = -245437.8592 BOND = 1439.7849 ANGLE = 3758.3008 DIHED = 5346.3561 1-4 NB = 1767.7734 1-4 EEL = 24386.9315 VDWAALS = 29755.3750 EELEC = -311892.3809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 283040.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195523.7710 EKtot = 49863.8606 EPtot = -245387.6315 BOND = 1377.0839 ANGLE = 3784.6067 DIHED = 5401.4637 1-4 NB = 1794.2860 1-4 EEL = 24400.8217 VDWAALS = 29822.8052 EELEC = -311968.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 283041.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195523.3705 EKtot = 49762.9118 EPtot = -245286.2824 BOND = 1433.5029 ANGLE = 3752.6211 DIHED = 5395.5995 1-4 NB = 1789.8938 1-4 EEL = 24417.6398 VDWAALS = 29673.7015 EELEC = -311749.2410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 283042.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195522.3551 EKtot = 49802.0950 EPtot = -245324.4502 BOND = 1434.4132 ANGLE = 3849.2881 DIHED = 5414.8137 1-4 NB = 1774.6203 1-4 EEL = 24303.0778 VDWAALS = 30370.9541 EELEC = -312471.6173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 283043.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195524.8779 EKtot = 49940.8012 EPtot = -245465.6791 BOND = 1406.4159 ANGLE = 3732.2534 DIHED = 5387.9301 1-4 NB = 1812.3520 1-4 EEL = 24373.9658 VDWAALS = 30486.3629 EELEC = -312664.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 283044.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195526.0880 EKtot = 50029.3681 EPtot = -245555.4561 BOND = 1389.3411 ANGLE = 3753.1197 DIHED = 5369.6302 1-4 NB = 1762.4120 1-4 EEL = 24405.3390 VDWAALS = 29480.6474 EELEC = -311715.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 283045.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195524.0480 EKtot = 49861.5132 EPtot = -245385.5611 BOND = 1383.4278 ANGLE = 3780.3754 DIHED = 5362.0399 1-4 NB = 1771.9204 1-4 EEL = 24432.1342 VDWAALS = 29592.1145 EELEC = -311707.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 283046.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195523.2153 EKtot = 49874.3499 EPtot = -245397.5652 BOND = 1443.1279 ANGLE = 3744.4533 DIHED = 5369.4618 1-4 NB = 1808.9933 1-4 EEL = 24392.6372 VDWAALS = 29759.7093 EELEC = -311915.9479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 283047.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195524.7054 EKtot = 49949.5277 EPtot = -245474.2330 BOND = 1425.5679 ANGLE = 3777.7463 DIHED = 5380.2421 1-4 NB = 1779.5892 1-4 EEL = 24378.0409 VDWAALS = 30142.0247 EELEC = -312357.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 283048.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195523.9561 EKtot = 50069.4019 EPtot = -245593.3580 BOND = 1422.8398 ANGLE = 3759.9466 DIHED = 5360.8399 1-4 NB = 1761.4932 1-4 EEL = 24288.7508 VDWAALS = 30006.4528 EELEC = -312193.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 283049.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195522.9350 EKtot = 49683.5081 EPtot = -245206.4431 BOND = 1413.5109 ANGLE = 3823.6170 DIHED = 5421.1214 1-4 NB = 1776.6663 1-4 EEL = 24325.0778 VDWAALS = 29763.3552 EELEC = -311729.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 283050.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195522.7437 EKtot = 49835.4386 EPtot = -245358.1823 BOND = 1469.0759 ANGLE = 3755.2802 DIHED = 5392.7174 1-4 NB = 1758.2370 1-4 EEL = 24363.7959 VDWAALS = 29636.0001 EELEC = -311733.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 283051.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195523.2654 EKtot = 49989.1402 EPtot = -245512.4056 BOND = 1456.8181 ANGLE = 3762.7167 DIHED = 5401.3900 1-4 NB = 1786.3308 1-4 EEL = 24405.1508 VDWAALS = 30381.5649 EELEC = -312706.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 283052.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195524.7670 EKtot = 50059.0048 EPtot = -245583.7718 BOND = 1439.8216 ANGLE = 3760.5081 DIHED = 5385.0791 1-4 NB = 1779.1141 1-4 EEL = 24347.8188 VDWAALS = 29528.8630 EELEC = -311824.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 283053.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195522.3631 EKtot = 49905.9732 EPtot = -245428.3364 BOND = 1399.3880 ANGLE = 3835.3860 DIHED = 5431.1296 1-4 NB = 1778.3178 1-4 EEL = 24321.9956 VDWAALS = 30176.0245 EELEC = -312370.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 283054.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195521.8923 EKtot = 49831.1616 EPtot = -245353.0540 BOND = 1417.0345 ANGLE = 3646.9348 DIHED = 5385.0401 1-4 NB = 1803.6354 1-4 EEL = 24423.9010 VDWAALS = 29510.5671 EELEC = -311540.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 283055.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195523.3423 EKtot = 49911.3465 EPtot = -245434.6889 BOND = 1398.7213 ANGLE = 3699.7177 DIHED = 5386.0884 1-4 NB = 1771.9341 1-4 EEL = 24390.2472 VDWAALS = 29938.2774 EELEC = -312019.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 283056.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195523.4976 EKtot = 50050.0174 EPtot = -245573.5150 BOND = 1395.8113 ANGLE = 3719.2321 DIHED = 5381.8068 1-4 NB = 1774.5008 1-4 EEL = 24354.0672 VDWAALS = 30500.2640 EELEC = -312699.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 283057.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195524.0488 EKtot = 49963.8083 EPtot = -245487.8572 BOND = 1383.2182 ANGLE = 3701.6056 DIHED = 5392.8941 1-4 NB = 1820.2688 1-4 EEL = 24473.2207 VDWAALS = 30231.2953 EELEC = -312490.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 283058.000 TEMP(K) = 304.48 PRESS = 0.0 Etot = -195523.6988 EKtot = 50207.9151 EPtot = -245731.6140 BOND = 1445.5361 ANGLE = 3700.5709 DIHED = 5355.0074 1-4 NB = 1766.2608 1-4 EEL = 24395.8745 VDWAALS = 30167.0598 EELEC = -312561.9236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 283059.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195523.7914 EKtot = 50083.7054 EPtot = -245607.4968 BOND = 1416.4314 ANGLE = 3724.2359 DIHED = 5424.4377 1-4 NB = 1788.2263 1-4 EEL = 24382.3383 VDWAALS = 30218.2742 EELEC = -312561.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 283060.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195522.5333 EKtot = 49933.8973 EPtot = -245456.4307 BOND = 1391.1981 ANGLE = 3740.9464 DIHED = 5424.7553 1-4 NB = 1789.3019 1-4 EEL = 24346.0096 VDWAALS = 30304.8139 EELEC = -312453.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 283061.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195523.4214 EKtot = 49897.7165 EPtot = -245421.1379 BOND = 1401.3657 ANGLE = 3792.2042 DIHED = 5395.5159 1-4 NB = 1758.1469 1-4 EEL = 24393.4265 VDWAALS = 29854.6804 EELEC = -312016.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 283062.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195521.6076 EKtot = 49915.6598 EPtot = -245437.2674 BOND = 1382.1053 ANGLE = 3743.9082 DIHED = 5397.8774 1-4 NB = 1772.0461 1-4 EEL = 24452.7382 VDWAALS = 29965.0042 EELEC = -312150.9469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 283063.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -195522.6614 EKtot = 49623.9344 EPtot = -245146.5958 BOND = 1420.1078 ANGLE = 3762.2371 DIHED = 5396.2449 1-4 NB = 1766.6170 1-4 EEL = 24370.1655 VDWAALS = 30120.3300 EELEC = -311982.2982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 283064.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195525.2412 EKtot = 49881.9147 EPtot = -245407.1558 BOND = 1394.3697 ANGLE = 3701.7322 DIHED = 5381.2241 1-4 NB = 1803.3776 1-4 EEL = 24385.8127 VDWAALS = 29934.9899 EELEC = -312008.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 283065.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -195521.5118 EKtot = 49477.5338 EPtot = -244999.0456 BOND = 1451.0088 ANGLE = 3685.4725 DIHED = 5411.9443 1-4 NB = 1790.8287 1-4 EEL = 24424.3973 VDWAALS = 29580.3832 EELEC = -311343.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 283066.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195523.1687 EKtot = 49712.4551 EPtot = -245235.6239 BOND = 1372.5894 ANGLE = 3702.8993 DIHED = 5376.8837 1-4 NB = 1809.2311 1-4 EEL = 24439.6677 VDWAALS = 29797.8667 EELEC = -311734.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 283067.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195521.6705 EKtot = 49774.3955 EPtot = -245296.0660 BOND = 1409.1044 ANGLE = 3680.2164 DIHED = 5379.4730 1-4 NB = 1789.1425 1-4 EEL = 24367.4276 VDWAALS = 29812.4966 EELEC = -311733.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 283068.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195522.3198 EKtot = 49825.3691 EPtot = -245347.6889 BOND = 1378.2319 ANGLE = 3720.6255 DIHED = 5439.8239 1-4 NB = 1800.5015 1-4 EEL = 24404.1903 VDWAALS = 29443.7879 EELEC = -311534.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 283069.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195524.7506 EKtot = 50052.7509 EPtot = -245577.5015 BOND = 1433.2302 ANGLE = 3676.2752 DIHED = 5402.1426 1-4 NB = 1808.9008 1-4 EEL = 24360.8026 VDWAALS = 29849.7118 EELEC = -312108.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 283070.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195523.7191 EKtot = 49972.6502 EPtot = -245496.3693 BOND = 1421.6479 ANGLE = 3673.7295 DIHED = 5386.3961 1-4 NB = 1785.2922 1-4 EEL = 24369.9342 VDWAALS = 29696.4544 EELEC = -311829.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 283071.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195524.0005 EKtot = 49991.7810 EPtot = -245515.7815 BOND = 1415.8866 ANGLE = 3694.0801 DIHED = 5389.0919 1-4 NB = 1744.8592 1-4 EEL = 24398.3149 VDWAALS = 29790.6425 EELEC = -311948.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 283072.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195523.7070 EKtot = 49784.9604 EPtot = -245308.6673 BOND = 1414.3538 ANGLE = 3723.0489 DIHED = 5425.9287 1-4 NB = 1799.3864 1-4 EEL = 24372.9171 VDWAALS = 30116.4898 EELEC = -312160.7919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 283073.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195522.8421 EKtot = 50059.3033 EPtot = -245582.1453 BOND = 1439.9584 ANGLE = 3705.3326 DIHED = 5369.0378 1-4 NB = 1777.9566 1-4 EEL = 24358.8459 VDWAALS = 29934.2377 EELEC = -312167.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 283074.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195523.7383 EKtot = 50026.1593 EPtot = -245549.8975 BOND = 1428.7670 ANGLE = 3696.2698 DIHED = 5321.6226 1-4 NB = 1804.3049 1-4 EEL = 24435.1157 VDWAALS = 30058.5725 EELEC = -312294.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 283075.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195523.1561 EKtot = 49969.1783 EPtot = -245492.3345 BOND = 1433.7695 ANGLE = 3710.0563 DIHED = 5412.8295 1-4 NB = 1811.4435 1-4 EEL = 24334.9518 VDWAALS = 30005.2056 EELEC = -312200.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 283076.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195523.0876 EKtot = 50022.5049 EPtot = -245545.5926 BOND = 1377.6636 ANGLE = 3748.3290 DIHED = 5427.1658 1-4 NB = 1786.6029 1-4 EEL = 24421.9880 VDWAALS = 29581.7995 EELEC = -311889.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 283077.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -195524.5268 EKtot = 50139.4136 EPtot = -245663.9404 BOND = 1418.7780 ANGLE = 3738.4712 DIHED = 5433.1221 1-4 NB = 1809.6081 1-4 EEL = 24370.6246 VDWAALS = 29321.1662 EELEC = -311755.7105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 283078.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195522.6866 EKtot = 49902.1497 EPtot = -245424.8363 BOND = 1444.6497 ANGLE = 3709.5023 DIHED = 5370.3644 1-4 NB = 1807.4306 1-4 EEL = 24391.3973 VDWAALS = 30265.2412 EELEC = -312413.4218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 283079.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -195523.3612 EKtot = 50117.8218 EPtot = -245641.1830 BOND = 1444.0004 ANGLE = 3672.9350 DIHED = 5409.9008 1-4 NB = 1783.8974 1-4 EEL = 24348.6219 VDWAALS = 30043.4444 EELEC = -312343.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 283080.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195523.4453 EKtot = 49855.2254 EPtot = -245378.6708 BOND = 1419.2013 ANGLE = 3729.1304 DIHED = 5426.2012 1-4 NB = 1791.8637 1-4 EEL = 24419.8849 VDWAALS = 29651.9229 EELEC = -311816.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 283081.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195522.4721 EKtot = 49750.0121 EPtot = -245272.4842 BOND = 1407.5498 ANGLE = 3700.3117 DIHED = 5422.0851 1-4 NB = 1801.7329 1-4 EEL = 24402.7147 VDWAALS = 29727.6627 EELEC = -311734.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 283082.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195522.3266 EKtot = 49813.7406 EPtot = -245336.0672 BOND = 1444.4434 ANGLE = 3739.2952 DIHED = 5364.7618 1-4 NB = 1774.5811 1-4 EEL = 24366.1876 VDWAALS = 30181.5403 EELEC = -312206.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 283083.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195523.1148 EKtot = 50045.6123 EPtot = -245568.7271 BOND = 1383.5799 ANGLE = 3712.2997 DIHED = 5424.6740 1-4 NB = 1765.4477 1-4 EEL = 24390.7676 VDWAALS = 30206.6060 EELEC = -312452.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 283084.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195522.6607 EKtot = 49987.9155 EPtot = -245510.5762 BOND = 1387.6736 ANGLE = 3814.9502 DIHED = 5392.7935 1-4 NB = 1762.6027 1-4 EEL = 24378.0501 VDWAALS = 29659.0622 EELEC = -311905.7085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 283085.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195523.2470 EKtot = 49820.3882 EPtot = -245343.6352 BOND = 1376.0355 ANGLE = 3668.7228 DIHED = 5428.5609 1-4 NB = 1778.3094 1-4 EEL = 24463.8235 VDWAALS = 29805.6129 EELEC = -311864.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 283086.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195523.3244 EKtot = 50039.2918 EPtot = -245562.6162 BOND = 1460.1533 ANGLE = 3739.5632 DIHED = 5380.9097 1-4 NB = 1796.1080 1-4 EEL = 24366.8526 VDWAALS = 29729.7725 EELEC = -312035.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 283087.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195524.7253 EKtot = 50078.4466 EPtot = -245603.1719 BOND = 1393.2832 ANGLE = 3668.5258 DIHED = 5414.1275 1-4 NB = 1792.6310 1-4 EEL = 24398.0087 VDWAALS = 30387.6255 EELEC = -312657.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 283088.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195522.9300 EKtot = 49854.9827 EPtot = -245377.9127 BOND = 1414.3169 ANGLE = 3728.6142 DIHED = 5394.8118 1-4 NB = 1776.1135 1-4 EEL = 24423.9578 VDWAALS = 30251.0000 EELEC = -312366.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 283089.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195523.0088 EKtot = 49800.1674 EPtot = -245323.1762 BOND = 1399.8097 ANGLE = 3744.5073 DIHED = 5391.4724 1-4 NB = 1765.6881 1-4 EEL = 24424.5866 VDWAALS = 29528.1573 EELEC = -311577.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 283090.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195522.5688 EKtot = 50109.3434 EPtot = -245631.9122 BOND = 1418.8421 ANGLE = 3713.1945 DIHED = 5412.0632 1-4 NB = 1808.4325 1-4 EEL = 24397.5213 VDWAALS = 29943.1742 EELEC = -312325.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 283091.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195524.4461 EKtot = 49876.9034 EPtot = -245401.3495 BOND = 1387.7109 ANGLE = 3744.3305 DIHED = 5424.2158 1-4 NB = 1810.3557 1-4 EEL = 24458.2706 VDWAALS = 29584.1142 EELEC = -311810.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 283092.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195524.6452 EKtot = 49842.5682 EPtot = -245367.2134 BOND = 1409.7662 ANGLE = 3688.8457 DIHED = 5386.1455 1-4 NB = 1823.7504 1-4 EEL = 24369.4400 VDWAALS = 29564.3986 EELEC = -311609.5598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 283093.000 TEMP(K) = 304.56 PRESS = 0.0 Etot = -195523.6199 EKtot = 50221.0808 EPtot = -245744.7007 BOND = 1419.2153 ANGLE = 3685.5177 DIHED = 5417.8770 1-4 NB = 1756.5706 1-4 EEL = 24404.4903 VDWAALS = 29920.9190 EELEC = -312349.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 283094.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195524.2293 EKtot = 49876.4564 EPtot = -245400.6856 BOND = 1426.5710 ANGLE = 3729.1737 DIHED = 5376.1172 1-4 NB = 1758.7991 1-4 EEL = 24378.9318 VDWAALS = 29651.4033 EELEC = -311721.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 283095.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195522.8319 EKtot = 49979.1813 EPtot = -245502.0132 BOND = 1399.6113 ANGLE = 3678.4293 DIHED = 5409.4232 1-4 NB = 1787.0055 1-4 EEL = 24431.3330 VDWAALS = 30156.4779 EELEC = -312364.2935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 283096.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195523.1967 EKtot = 49594.8000 EPtot = -245117.9966 BOND = 1421.2773 ANGLE = 3715.7648 DIHED = 5398.0360 1-4 NB = 1789.2158 1-4 EEL = 24407.5916 VDWAALS = 29766.6302 EELEC = -311616.5123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 283097.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195524.1783 EKtot = 50073.4933 EPtot = -245597.6716 BOND = 1419.3629 ANGLE = 3762.4791 DIHED = 5385.8802 1-4 NB = 1753.7953 1-4 EEL = 24354.8614 VDWAALS = 29812.3714 EELEC = -312086.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 283098.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195524.5619 EKtot = 50010.9877 EPtot = -245535.5496 BOND = 1372.9240 ANGLE = 3712.5640 DIHED = 5397.5135 1-4 NB = 1765.9573 1-4 EEL = 24362.6235 VDWAALS = 30032.4715 EELEC = -312179.6034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 283099.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195523.0676 EKtot = 49668.2709 EPtot = -245191.3385 BOND = 1389.3493 ANGLE = 3675.4482 DIHED = 5388.4709 1-4 NB = 1772.2991 1-4 EEL = 24414.5971 VDWAALS = 29973.7404 EELEC = -311805.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 283100.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195522.6015 EKtot = 49717.6569 EPtot = -245240.2585 BOND = 1400.7928 ANGLE = 3721.4973 DIHED = 5452.6408 1-4 NB = 1771.6359 1-4 EEL = 24400.2974 VDWAALS = 29822.1900 EELEC = -311809.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 283101.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195524.4168 EKtot = 49731.1563 EPtot = -245255.5731 BOND = 1337.4237 ANGLE = 3660.5478 DIHED = 5403.1817 1-4 NB = 1814.5896 1-4 EEL = 24415.8342 VDWAALS = 30114.4504 EELEC = -312001.6006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 283102.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195522.7928 EKtot = 49871.0626 EPtot = -245393.8554 BOND = 1435.8412 ANGLE = 3707.9825 DIHED = 5426.3255 1-4 NB = 1780.5391 1-4 EEL = 24364.7987 VDWAALS = 30029.0410 EELEC = -312138.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 283103.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195522.7360 EKtot = 49797.6891 EPtot = -245320.4251 BOND = 1422.7421 ANGLE = 3722.0969 DIHED = 5407.2931 1-4 NB = 1811.6264 1-4 EEL = 24393.2512 VDWAALS = 29955.5942 EELEC = -312033.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 283104.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195524.9209 EKtot = 49911.8015 EPtot = -245436.7224 BOND = 1383.0155 ANGLE = 3731.9476 DIHED = 5405.2962 1-4 NB = 1791.6651 1-4 EEL = 24430.6124 VDWAALS = 29958.3438 EELEC = -312137.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 283105.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195523.5050 EKtot = 49968.8662 EPtot = -245492.3711 BOND = 1416.8518 ANGLE = 3760.2990 DIHED = 5353.3238 1-4 NB = 1770.3089 1-4 EEL = 24372.1664 VDWAALS = 29894.9608 EELEC = -312060.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 283106.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195523.9444 EKtot = 49899.1006 EPtot = -245423.0450 BOND = 1426.8789 ANGLE = 3651.6990 DIHED = 5426.2138 1-4 NB = 1798.7300 1-4 EEL = 24371.9513 VDWAALS = 30081.5170 EELEC = -312180.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 283107.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195523.9126 EKtot = 49995.1505 EPtot = -245519.0631 BOND = 1340.3295 ANGLE = 3710.1869 DIHED = 5409.4262 1-4 NB = 1776.6575 1-4 EEL = 24355.4207 VDWAALS = 29847.2593 EELEC = -311958.3433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 283108.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195524.6730 EKtot = 49832.5859 EPtot = -245357.2589 BOND = 1394.5810 ANGLE = 3696.1190 DIHED = 5416.9002 1-4 NB = 1777.0924 1-4 EEL = 24369.1753 VDWAALS = 29799.8026 EELEC = -311810.9294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 283109.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195524.8036 EKtot = 49951.9866 EPtot = -245476.7902 BOND = 1428.1495 ANGLE = 3724.5696 DIHED = 5418.2533 1-4 NB = 1777.7485 1-4 EEL = 24469.8892 VDWAALS = 29762.5546 EELEC = -312057.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 283110.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195525.3665 EKtot = 49947.3631 EPtot = -245472.7296 BOND = 1461.5789 ANGLE = 3660.4578 DIHED = 5424.0731 1-4 NB = 1760.9568 1-4 EEL = 24370.7049 VDWAALS = 30038.4264 EELEC = -312188.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 283111.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195523.2480 EKtot = 50062.7379 EPtot = -245585.9860 BOND = 1457.0735 ANGLE = 3775.9042 DIHED = 5453.1614 1-4 NB = 1763.9574 1-4 EEL = 24342.9862 VDWAALS = 30045.5568 EELEC = -312424.6256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 283112.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195524.6317 EKtot = 49997.4726 EPtot = -245522.1043 BOND = 1408.7529 ANGLE = 3674.3233 DIHED = 5389.7708 1-4 NB = 1792.0768 1-4 EEL = 24394.2667 VDWAALS = 29707.7969 EELEC = -311889.0916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 283113.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195524.8658 EKtot = 49933.0946 EPtot = -245457.9604 BOND = 1405.9949 ANGLE = 3760.8359 DIHED = 5390.7492 1-4 NB = 1823.2209 1-4 EEL = 24433.1576 VDWAALS = 29345.7054 EELEC = -311617.6244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 283114.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195523.2988 EKtot = 49956.8387 EPtot = -245480.1376 BOND = 1418.7353 ANGLE = 3645.3543 DIHED = 5414.4239 1-4 NB = 1774.1887 1-4 EEL = 24370.3052 VDWAALS = 29736.4571 EELEC = -311839.6021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 283115.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195524.6687 EKtot = 49958.3654 EPtot = -245483.0341 BOND = 1345.8238 ANGLE = 3691.8295 DIHED = 5361.0538 1-4 NB = 1806.1998 1-4 EEL = 24448.0879 VDWAALS = 29930.8332 EELEC = -312066.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 283116.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -195523.8159 EKtot = 49652.1870 EPtot = -245176.0029 BOND = 1364.4511 ANGLE = 3697.2698 DIHED = 5445.4702 1-4 NB = 1783.1782 1-4 EEL = 24388.1761 VDWAALS = 29894.2636 EELEC = -311748.8120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 283117.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195524.3394 EKtot = 50002.8147 EPtot = -245527.1541 BOND = 1356.9273 ANGLE = 3686.7011 DIHED = 5380.3821 1-4 NB = 1817.0414 1-4 EEL = 24443.0053 VDWAALS = 29912.6735 EELEC = -312123.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 283118.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195522.5426 EKtot = 50011.9494 EPtot = -245534.4920 BOND = 1427.0965 ANGLE = 3698.0747 DIHED = 5372.4560 1-4 NB = 1813.7056 1-4 EEL = 24396.5093 VDWAALS = 30082.6554 EELEC = -312324.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 283119.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195525.9152 EKtot = 49948.7481 EPtot = -245474.6632 BOND = 1423.4044 ANGLE = 3632.0450 DIHED = 5386.7626 1-4 NB = 1778.7951 1-4 EEL = 24365.7203 VDWAALS = 30208.1772 EELEC = -312269.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 283120.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -195523.3888 EKtot = 50194.9801 EPtot = -245718.3689 BOND = 1376.2767 ANGLE = 3690.9409 DIHED = 5389.4198 1-4 NB = 1742.5106 1-4 EEL = 24355.9383 VDWAALS = 29961.8675 EELEC = -312235.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 283121.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195524.2213 EKtot = 49942.5905 EPtot = -245466.8117 BOND = 1366.9023 ANGLE = 3686.6138 DIHED = 5407.2011 1-4 NB = 1771.1323 1-4 EEL = 24384.0487 VDWAALS = 30291.6936 EELEC = -312374.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 283122.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195524.3578 EKtot = 49873.7583 EPtot = -245398.1161 BOND = 1417.3101 ANGLE = 3722.8534 DIHED = 5387.8709 1-4 NB = 1782.4593 1-4 EEL = 24372.0293 VDWAALS = 29854.8008 EELEC = -311935.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 283123.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195522.7492 EKtot = 49844.1536 EPtot = -245366.9028 BOND = 1373.7469 ANGLE = 3719.0550 DIHED = 5372.9941 1-4 NB = 1827.6639 1-4 EEL = 24440.7055 VDWAALS = 29783.4376 EELEC = -311884.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 283124.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195523.6880 EKtot = 49915.9614 EPtot = -245439.6494 BOND = 1415.0311 ANGLE = 3701.4513 DIHED = 5451.2394 1-4 NB = 1756.0158 1-4 EEL = 24351.2576 VDWAALS = 29456.7036 EELEC = -311571.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 283125.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195522.7255 EKtot = 50138.7756 EPtot = -245661.5011 BOND = 1403.6121 ANGLE = 3677.2057 DIHED = 5410.2068 1-4 NB = 1758.0688 1-4 EEL = 24399.8941 VDWAALS = 30036.0066 EELEC = -312346.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 283126.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195522.4249 EKtot = 49739.8794 EPtot = -245262.3042 BOND = 1436.3035 ANGLE = 3667.8336 DIHED = 5448.2972 1-4 NB = 1781.7911 1-4 EEL = 24385.5824 VDWAALS = 29851.9260 EELEC = -311834.0380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 283127.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195524.3902 EKtot = 50087.4451 EPtot = -245611.8353 BOND = 1443.2911 ANGLE = 3700.8027 DIHED = 5409.3040 1-4 NB = 1774.8371 1-4 EEL = 24301.8284 VDWAALS = 29665.9540 EELEC = -311907.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 283128.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195523.1156 EKtot = 49759.4637 EPtot = -245282.5793 BOND = 1371.8712 ANGLE = 3697.8818 DIHED = 5400.2165 1-4 NB = 1775.1452 1-4 EEL = 24424.4626 VDWAALS = 29885.0568 EELEC = -311837.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 283129.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195522.8561 EKtot = 49792.3630 EPtot = -245315.2191 BOND = 1381.8090 ANGLE = 3742.1210 DIHED = 5396.4018 1-4 NB = 1791.0035 1-4 EEL = 24433.5426 VDWAALS = 29818.2055 EELEC = -311878.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 283130.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195524.2679 EKtot = 50165.0571 EPtot = -245689.3250 BOND = 1401.0333 ANGLE = 3746.8959 DIHED = 5420.7166 1-4 NB = 1748.8053 1-4 EEL = 24286.0007 VDWAALS = 30499.9778 EELEC = -312792.7546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 283131.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195523.7816 EKtot = 50005.8479 EPtot = -245529.6295 BOND = 1392.5826 ANGLE = 3735.8500 DIHED = 5410.4059 1-4 NB = 1758.2553 1-4 EEL = 24394.6904 VDWAALS = 30339.5333 EELEC = -312560.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 283132.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195523.8075 EKtot = 49762.7433 EPtot = -245286.5508 BOND = 1432.3733 ANGLE = 3728.7839 DIHED = 5403.9677 1-4 NB = 1792.1947 1-4 EEL = 24309.6997 VDWAALS = 30031.3060 EELEC = -311984.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 283133.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195522.2064 EKtot = 49965.2753 EPtot = -245487.4816 BOND = 1396.6324 ANGLE = 3839.1690 DIHED = 5385.3565 1-4 NB = 1762.5632 1-4 EEL = 24368.3225 VDWAALS = 29902.7775 EELEC = -312142.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 283134.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195523.4427 EKtot = 49891.5247 EPtot = -245414.9674 BOND = 1399.7190 ANGLE = 3770.6022 DIHED = 5380.1755 1-4 NB = 1770.4020 1-4 EEL = 24403.0989 VDWAALS = 29436.2798 EELEC = -311575.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 283135.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195523.4235 EKtot = 49738.1310 EPtot = -245261.5544 BOND = 1384.4948 ANGLE = 3779.7115 DIHED = 5410.9714 1-4 NB = 1749.3406 1-4 EEL = 24392.5150 VDWAALS = 29898.2153 EELEC = -311876.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 283136.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -195525.4069 EKtot = 50158.2289 EPtot = -245683.6358 BOND = 1387.1885 ANGLE = 3728.5755 DIHED = 5368.2801 1-4 NB = 1792.0592 1-4 EEL = 24446.7947 VDWAALS = 29727.5149 EELEC = -312134.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 283137.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195523.4229 EKtot = 49823.6581 EPtot = -245347.0810 BOND = 1419.0027 ANGLE = 3810.1229 DIHED = 5382.2562 1-4 NB = 1782.6110 1-4 EEL = 24422.6797 VDWAALS = 29602.9360 EELEC = -311766.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 283138.000 TEMP(K) = 304.29 PRESS = 0.0 Etot = -195525.1140 EKtot = 50175.6968 EPtot = -245700.8108 BOND = 1472.9119 ANGLE = 3714.2329 DIHED = 5402.4916 1-4 NB = 1753.5811 1-4 EEL = 24331.1881 VDWAALS = 29771.2102 EELEC = -312146.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 283139.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195524.7710 EKtot = 49834.0337 EPtot = -245358.8047 BOND = 1373.7298 ANGLE = 3732.2707 DIHED = 5427.5895 1-4 NB = 1818.1941 1-4 EEL = 24394.9748 VDWAALS = 29766.5724 EELEC = -311872.1360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 283140.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195524.9011 EKtot = 49800.1145 EPtot = -245325.0157 BOND = 1454.6898 ANGLE = 3764.3156 DIHED = 5418.5744 1-4 NB = 1769.7471 1-4 EEL = 24399.1844 VDWAALS = 29845.6965 EELEC = -311977.2234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 283141.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195523.7386 EKtot = 49931.2284 EPtot = -245454.9670 BOND = 1398.5105 ANGLE = 3771.0818 DIHED = 5389.0090 1-4 NB = 1750.9150 1-4 EEL = 24380.0870 VDWAALS = 29622.4257 EELEC = -311766.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 283142.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195524.0614 EKtot = 49753.8135 EPtot = -245277.8749 BOND = 1415.6359 ANGLE = 3729.4296 DIHED = 5408.2439 1-4 NB = 1770.4438 1-4 EEL = 24414.3941 VDWAALS = 29832.7098 EELEC = -311848.7320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 283143.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195524.4906 EKtot = 49694.2563 EPtot = -245218.7468 BOND = 1413.3774 ANGLE = 3655.0810 DIHED = 5443.1751 1-4 NB = 1769.7716 1-4 EEL = 24377.3842 VDWAALS = 30011.6300 EELEC = -311889.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 283144.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195524.3315 EKtot = 49997.1560 EPtot = -245521.4875 BOND = 1413.7787 ANGLE = 3746.4035 DIHED = 5416.6538 1-4 NB = 1791.1805 1-4 EEL = 24362.0259 VDWAALS = 29977.8977 EELEC = -312229.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 283145.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195524.5830 EKtot = 49965.3780 EPtot = -245489.9610 BOND = 1384.7301 ANGLE = 3786.5233 DIHED = 5420.2516 1-4 NB = 1774.9900 1-4 EEL = 24372.7324 VDWAALS = 29655.9336 EELEC = -311885.1219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 283146.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195524.0660 EKtot = 50023.0889 EPtot = -245547.1548 BOND = 1399.3863 ANGLE = 3746.4124 DIHED = 5393.4251 1-4 NB = 1807.7079 1-4 EEL = 24383.4737 VDWAALS = 30026.3029 EELEC = -312303.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 283147.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195524.3413 EKtot = 50051.5740 EPtot = -245575.9153 BOND = 1345.8635 ANGLE = 3731.5964 DIHED = 5418.1525 1-4 NB = 1795.8062 1-4 EEL = 24387.0263 VDWAALS = 30272.2464 EELEC = -312526.6066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 283148.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195522.5108 EKtot = 50073.1119 EPtot = -245595.6226 BOND = 1412.6437 ANGLE = 3720.7713 DIHED = 5377.1868 1-4 NB = 1753.3627 1-4 EEL = 24381.5850 VDWAALS = 29957.0578 EELEC = -312198.2300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 283149.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195524.1043 EKtot = 49916.6496 EPtot = -245440.7539 BOND = 1421.3313 ANGLE = 3695.0781 DIHED = 5385.5943 1-4 NB = 1773.0109 1-4 EEL = 24353.9832 VDWAALS = 30004.7402 EELEC = -312074.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 283150.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195523.2486 EKtot = 49783.4404 EPtot = -245306.6890 BOND = 1388.2641 ANGLE = 3783.9276 DIHED = 5378.3199 1-4 NB = 1770.2722 1-4 EEL = 24360.8693 VDWAALS = 29712.2300 EELEC = -311700.5722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 283151.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195523.7470 EKtot = 49747.4766 EPtot = -245271.2236 BOND = 1434.3469 ANGLE = 3651.0306 DIHED = 5361.7538 1-4 NB = 1806.6197 1-4 EEL = 24382.3534 VDWAALS = 29799.3988 EELEC = -311706.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 283152.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195523.0557 EKtot = 50090.2567 EPtot = -245613.3124 BOND = 1438.9925 ANGLE = 3657.7723 DIHED = 5434.4307 1-4 NB = 1783.8803 1-4 EEL = 24398.2777 VDWAALS = 29924.6051 EELEC = -312251.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 283153.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195523.1914 EKtot = 50124.4743 EPtot = -245647.6656 BOND = 1377.5097 ANGLE = 3801.3254 DIHED = 5391.9750 1-4 NB = 1782.9864 1-4 EEL = 24291.8546 VDWAALS = 29567.6458 EELEC = -311860.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 283154.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195524.2929 EKtot = 49733.8660 EPtot = -245258.1589 BOND = 1485.7428 ANGLE = 3690.8608 DIHED = 5386.8516 1-4 NB = 1781.6142 1-4 EEL = 24320.4415 VDWAALS = 29665.2055 EELEC = -311588.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 283155.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195523.1472 EKtot = 49951.6474 EPtot = -245474.7946 BOND = 1407.6352 ANGLE = 3712.1713 DIHED = 5371.5616 1-4 NB = 1803.5981 1-4 EEL = 24470.0323 VDWAALS = 30018.1503 EELEC = -312257.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 283156.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -195522.8263 EKtot = 49654.1371 EPtot = -245176.9634 BOND = 1428.2242 ANGLE = 3704.5677 DIHED = 5366.1366 1-4 NB = 1802.2419 1-4 EEL = 24355.7263 VDWAALS = 29599.4346 EELEC = -311433.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 283157.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195523.3704 EKtot = 49791.9171 EPtot = -245315.2876 BOND = 1415.7745 ANGLE = 3751.4853 DIHED = 5386.3579 1-4 NB = 1767.8827 1-4 EEL = 24428.7229 VDWAALS = 29452.5105 EELEC = -311518.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 283158.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195523.5806 EKtot = 49850.7114 EPtot = -245374.2920 BOND = 1415.6387 ANGLE = 3692.3159 DIHED = 5414.4857 1-4 NB = 1780.4724 1-4 EEL = 24366.6868 VDWAALS = 30092.7870 EELEC = -312136.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 283159.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195524.1650 EKtot = 49974.5388 EPtot = -245498.7038 BOND = 1388.3280 ANGLE = 3737.4617 DIHED = 5418.2426 1-4 NB = 1776.9643 1-4 EEL = 24386.8524 VDWAALS = 29591.2685 EELEC = -311797.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 283160.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195523.4825 EKtot = 49976.7380 EPtot = -245500.2205 BOND = 1427.2394 ANGLE = 3730.0893 DIHED = 5378.5217 1-4 NB = 1791.1391 1-4 EEL = 24432.7313 VDWAALS = 30165.0059 EELEC = -312424.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 283161.000 TEMP(K) = 304.96 PRESS = 0.0 Etot = -195525.2476 EKtot = 50286.4494 EPtot = -245811.6970 BOND = 1383.5813 ANGLE = 3668.6942 DIHED = 5380.1968 1-4 NB = 1765.5474 1-4 EEL = 24447.8231 VDWAALS = 29782.4860 EELEC = -312240.0258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 283162.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -195525.1743 EKtot = 50147.2928 EPtot = -245672.4671 BOND = 1402.9804 ANGLE = 3650.8057 DIHED = 5374.1603 1-4 NB = 1828.8826 1-4 EEL = 24425.9578 VDWAALS = 29675.9390 EELEC = -312031.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 283163.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195522.5015 EKtot = 50014.0118 EPtot = -245536.5133 BOND = 1443.5608 ANGLE = 3759.2085 DIHED = 5385.9907 1-4 NB = 1781.8807 1-4 EEL = 24346.3174 VDWAALS = 30080.1825 EELEC = -312333.6540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 283164.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195524.1319 EKtot = 49933.3050 EPtot = -245457.4370 BOND = 1406.2005 ANGLE = 3770.5667 DIHED = 5406.2508 1-4 NB = 1784.1948 1-4 EEL = 24345.2702 VDWAALS = 29822.5730 EELEC = -311992.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 283165.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195524.8964 EKtot = 49943.9737 EPtot = -245468.8700 BOND = 1456.7475 ANGLE = 3680.2845 DIHED = 5425.3276 1-4 NB = 1793.9795 1-4 EEL = 24431.1214 VDWAALS = 29886.7949 EELEC = -312143.1254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 283166.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -195524.7531 EKtot = 50191.3852 EPtot = -245716.1382 BOND = 1408.2274 ANGLE = 3695.0663 DIHED = 5405.9913 1-4 NB = 1803.1373 1-4 EEL = 24443.9047 VDWAALS = 30390.2738 EELEC = -312862.7390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 283167.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195522.2064 EKtot = 49820.5732 EPtot = -245342.7796 BOND = 1459.6991 ANGLE = 3776.0070 DIHED = 5353.8181 1-4 NB = 1756.7734 1-4 EEL = 24361.7776 VDWAALS = 30118.9913 EELEC = -312169.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 283168.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195526.0222 EKtot = 50045.6627 EPtot = -245571.6849 BOND = 1400.1045 ANGLE = 3643.4135 DIHED = 5396.7764 1-4 NB = 1784.3795 1-4 EEL = 24465.8343 VDWAALS = 30118.0634 EELEC = -312380.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 283169.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195524.0126 EKtot = 50067.3734 EPtot = -245591.3860 BOND = 1407.1307 ANGLE = 3760.4510 DIHED = 5392.8987 1-4 NB = 1794.6337 1-4 EEL = 24353.3524 VDWAALS = 30096.4861 EELEC = -312396.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 283170.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195524.4649 EKtot = 49894.8546 EPtot = -245419.3195 BOND = 1408.9407 ANGLE = 3665.0349 DIHED = 5364.9255 1-4 NB = 1806.0167 1-4 EEL = 24462.4293 VDWAALS = 29614.5564 EELEC = -311741.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 283171.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195522.9585 EKtot = 49981.1119 EPtot = -245504.0704 BOND = 1438.2974 ANGLE = 3704.7292 DIHED = 5379.3557 1-4 NB = 1778.7991 1-4 EEL = 24383.3697 VDWAALS = 30501.9360 EELEC = -312690.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 283172.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195523.6010 EKtot = 50064.5489 EPtot = -245588.1500 BOND = 1364.7840 ANGLE = 3696.6922 DIHED = 5362.3902 1-4 NB = 1802.5950 1-4 EEL = 24482.2330 VDWAALS = 29815.9642 EELEC = -312112.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 283173.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195523.9995 EKtot = 49950.2353 EPtot = -245474.2347 BOND = 1370.5606 ANGLE = 3707.9732 DIHED = 5392.3661 1-4 NB = 1785.3307 1-4 EEL = 24355.3202 VDWAALS = 29704.5686 EELEC = -311790.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 283174.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195524.4401 EKtot = 49909.8938 EPtot = -245434.3339 BOND = 1395.2835 ANGLE = 3743.1744 DIHED = 5372.1480 1-4 NB = 1785.1606 1-4 EEL = 24403.4983 VDWAALS = 29653.1605 EELEC = -311786.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 283175.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195524.3678 EKtot = 49885.0376 EPtot = -245409.4054 BOND = 1433.5601 ANGLE = 3733.8958 DIHED = 5405.1054 1-4 NB = 1781.1574 1-4 EEL = 24465.7147 VDWAALS = 29765.4586 EELEC = -311994.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 283176.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195521.9333 EKtot = 49729.6483 EPtot = -245251.5816 BOND = 1411.9859 ANGLE = 3817.6598 DIHED = 5419.4227 1-4 NB = 1743.2219 1-4 EEL = 24378.4309 VDWAALS = 29715.6157 EELEC = -311737.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 283177.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -195525.1115 EKtot = 50160.0562 EPtot = -245685.1676 BOND = 1445.2103 ANGLE = 3688.7328 DIHED = 5369.8377 1-4 NB = 1769.5178 1-4 EEL = 24390.0580 VDWAALS = 29961.5588 EELEC = -312310.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 283178.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195523.6637 EKtot = 49958.7135 EPtot = -245482.3771 BOND = 1404.3869 ANGLE = 3679.9798 DIHED = 5396.6328 1-4 NB = 1825.4472 1-4 EEL = 24521.9435 VDWAALS = 29644.6484 EELEC = -311955.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 283179.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -195524.5311 EKtot = 50131.1965 EPtot = -245655.7276 BOND = 1395.9481 ANGLE = 3709.7387 DIHED = 5381.5495 1-4 NB = 1794.9027 1-4 EEL = 24416.7324 VDWAALS = 29797.4099 EELEC = -312152.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 283180.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195524.5381 EKtot = 49943.7670 EPtot = -245468.3052 BOND = 1404.3143 ANGLE = 3753.2389 DIHED = 5393.5888 1-4 NB = 1751.7638 1-4 EEL = 24430.5806 VDWAALS = 29830.4067 EELEC = -312032.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 283181.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195522.3622 EKtot = 49872.1318 EPtot = -245394.4939 BOND = 1404.9440 ANGLE = 3709.3268 DIHED = 5428.2096 1-4 NB = 1777.2922 1-4 EEL = 24411.1522 VDWAALS = 29748.5538 EELEC = -311873.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 283182.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195523.7012 EKtot = 50007.7269 EPtot = -245531.4281 BOND = 1417.0534 ANGLE = 3768.4832 DIHED = 5359.2610 1-4 NB = 1770.6968 1-4 EEL = 24461.6212 VDWAALS = 30054.0169 EELEC = -312362.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 283183.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -195524.6286 EKtot = 50184.3579 EPtot = -245708.9865 BOND = 1408.0916 ANGLE = 3701.0861 DIHED = 5416.9827 1-4 NB = 1803.2504 1-4 EEL = 24468.1032 VDWAALS = 29901.7265 EELEC = -312408.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 283184.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195525.0761 EKtot = 50075.2996 EPtot = -245600.3757 BOND = 1350.3481 ANGLE = 3720.6046 DIHED = 5376.4450 1-4 NB = 1828.7068 1-4 EEL = 24432.2640 VDWAALS = 29732.1500 EELEC = -312040.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 283185.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195523.9607 EKtot = 49907.3055 EPtot = -245431.2663 BOND = 1477.6726 ANGLE = 3790.6875 DIHED = 5420.9035 1-4 NB = 1784.0737 1-4 EEL = 24282.0954 VDWAALS = 30113.4135 EELEC = -312300.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 283186.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195524.3038 EKtot = 49877.0141 EPtot = -245401.3179 BOND = 1437.0163 ANGLE = 3730.5190 DIHED = 5356.1895 1-4 NB = 1780.8514 1-4 EEL = 24404.2011 VDWAALS = 29810.9915 EELEC = -311921.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 283187.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195523.3130 EKtot = 49841.5243 EPtot = -245364.8373 BOND = 1437.6629 ANGLE = 3717.4197 DIHED = 5364.9314 1-4 NB = 1792.1372 1-4 EEL = 24373.1134 VDWAALS = 30096.8888 EELEC = -312146.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 283188.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195523.3235 EKtot = 49988.7867 EPtot = -245512.1102 BOND = 1467.2964 ANGLE = 3693.3692 DIHED = 5400.7320 1-4 NB = 1785.9919 1-4 EEL = 24434.0118 VDWAALS = 30026.8995 EELEC = -312320.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 283189.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195524.6157 EKtot = 49738.9549 EPtot = -245263.5706 BOND = 1388.7741 ANGLE = 3699.2477 DIHED = 5366.3163 1-4 NB = 1805.2223 1-4 EEL = 24405.9981 VDWAALS = 30364.5484 EELEC = -312293.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 283190.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195522.3212 EKtot = 49787.4138 EPtot = -245309.7350 BOND = 1390.5315 ANGLE = 3827.0707 DIHED = 5385.0668 1-4 NB = 1774.7614 1-4 EEL = 24449.3832 VDWAALS = 30173.1435 EELEC = -312309.6922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 283191.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195523.8149 EKtot = 50025.6372 EPtot = -245549.4522 BOND = 1405.6478 ANGLE = 3676.9780 DIHED = 5409.3888 1-4 NB = 1775.1307 1-4 EEL = 24422.4419 VDWAALS = 30258.1221 EELEC = -312497.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 283192.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195524.3336 EKtot = 49923.8043 EPtot = -245448.1380 BOND = 1416.5414 ANGLE = 3772.1358 DIHED = 5403.9878 1-4 NB = 1775.9234 1-4 EEL = 24378.0971 VDWAALS = 29710.8832 EELEC = -311905.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 283193.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195523.8580 EKtot = 49752.2094 EPtot = -245276.0675 BOND = 1399.6704 ANGLE = 3742.6740 DIHED = 5373.8143 1-4 NB = 1763.0585 1-4 EEL = 24404.3612 VDWAALS = 29789.4761 EELEC = -311749.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 283194.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195525.3165 EKtot = 50170.7119 EPtot = -245696.0284 BOND = 1377.1837 ANGLE = 3729.9497 DIHED = 5361.8812 1-4 NB = 1786.2481 1-4 EEL = 24449.6916 VDWAALS = 29803.2737 EELEC = -312204.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 283195.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195523.3181 EKtot = 49955.2623 EPtot = -245478.5804 BOND = 1399.7999 ANGLE = 3718.2017 DIHED = 5347.0806 1-4 NB = 1808.9813 1-4 EEL = 24425.7342 VDWAALS = 29813.3398 EELEC = -311991.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 283196.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195524.0388 EKtot = 49875.6995 EPtot = -245399.7383 BOND = 1439.7139 ANGLE = 3684.4717 DIHED = 5394.2918 1-4 NB = 1816.9688 1-4 EEL = 24411.5494 VDWAALS = 29868.6516 EELEC = -312015.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 283197.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195524.4639 EKtot = 50116.4767 EPtot = -245640.9406 BOND = 1397.9842 ANGLE = 3790.3700 DIHED = 5352.6799 1-4 NB = 1821.0717 1-4 EEL = 24477.8999 VDWAALS = 29869.8667 EELEC = -312350.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 283198.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195524.5919 EKtot = 49967.0520 EPtot = -245491.6439 BOND = 1420.4657 ANGLE = 3747.8988 DIHED = 5425.2264 1-4 NB = 1786.5457 1-4 EEL = 24447.8307 VDWAALS = 30093.9996 EELEC = -312413.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 283199.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195523.7033 EKtot = 49951.8635 EPtot = -245475.5668 BOND = 1369.1361 ANGLE = 3739.8362 DIHED = 5377.8344 1-4 NB = 1779.0570 1-4 EEL = 24495.0470 VDWAALS = 29725.7202 EELEC = -311962.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 283200.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195523.4727 EKtot = 50002.2292 EPtot = -245525.7019 BOND = 1425.6184 ANGLE = 3693.7503 DIHED = 5393.9670 1-4 NB = 1772.1459 1-4 EEL = 24394.5814 VDWAALS = 30070.9418 EELEC = -312276.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 283201.000 TEMP(K) = 305.24 PRESS = 0.0 Etot = -195524.6781 EKtot = 50332.9121 EPtot = -245857.5902 BOND = 1383.0907 ANGLE = 3646.5721 DIHED = 5349.9773 1-4 NB = 1772.0041 1-4 EEL = 24425.1885 VDWAALS = 30138.1064 EELEC = -312572.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 283202.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195523.3879 EKtot = 49858.1880 EPtot = -245381.5760 BOND = 1392.0809 ANGLE = 3725.3895 DIHED = 5349.2918 1-4 NB = 1796.5791 1-4 EEL = 24366.0345 VDWAALS = 29647.9190 EELEC = -311658.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 283203.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195523.7376 EKtot = 49976.9108 EPtot = -245500.6484 BOND = 1395.9870 ANGLE = 3748.9754 DIHED = 5397.1352 1-4 NB = 1770.2008 1-4 EEL = 24394.0548 VDWAALS = 29530.4490 EELEC = -311737.4506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 283204.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195523.6033 EKtot = 49881.1541 EPtot = -245404.7574 BOND = 1381.4922 ANGLE = 3647.6749 DIHED = 5400.8828 1-4 NB = 1807.2783 1-4 EEL = 24465.0131 VDWAALS = 29350.2545 EELEC = -311457.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 283205.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195523.4210 EKtot = 49901.7672 EPtot = -245425.1882 BOND = 1372.0818 ANGLE = 3685.5156 DIHED = 5383.2203 1-4 NB = 1779.5591 1-4 EEL = 24418.8989 VDWAALS = 29950.1057 EELEC = -312014.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 283206.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195522.9537 EKtot = 49921.6121 EPtot = -245444.5659 BOND = 1432.5076 ANGLE = 3709.2395 DIHED = 5388.1722 1-4 NB = 1791.2799 1-4 EEL = 24389.1201 VDWAALS = 29691.1718 EELEC = -311846.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 283207.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195523.0869 EKtot = 50135.0066 EPtot = -245658.0936 BOND = 1401.1039 ANGLE = 3689.9401 DIHED = 5396.1359 1-4 NB = 1792.8682 1-4 EEL = 24397.4135 VDWAALS = 29561.2696 EELEC = -311896.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 283208.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195523.5147 EKtot = 50059.5565 EPtot = -245583.0713 BOND = 1399.5725 ANGLE = 3683.7634 DIHED = 5414.3910 1-4 NB = 1816.1662 1-4 EEL = 24441.3067 VDWAALS = 29758.4400 EELEC = -312096.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 283209.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195523.5188 EKtot = 49850.2756 EPtot = -245373.7944 BOND = 1325.5865 ANGLE = 3702.5761 DIHED = 5395.1269 1-4 NB = 1812.7137 1-4 EEL = 24358.6430 VDWAALS = 30041.9625 EELEC = -312010.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 283210.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195523.6472 EKtot = 49776.0331 EPtot = -245299.6803 BOND = 1397.5881 ANGLE = 3707.4519 DIHED = 5381.7466 1-4 NB = 1742.0785 1-4 EEL = 24429.5584 VDWAALS = 29782.1080 EELEC = -311740.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 283211.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195524.7654 EKtot = 49862.5649 EPtot = -245387.3304 BOND = 1420.2880 ANGLE = 3754.5155 DIHED = 5399.6719 1-4 NB = 1744.0238 1-4 EEL = 24381.1698 VDWAALS = 30226.4058 EELEC = -312313.4052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 283212.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195522.9857 EKtot = 50062.0331 EPtot = -245585.0187 BOND = 1430.2874 ANGLE = 3645.4568 DIHED = 5391.6636 1-4 NB = 1766.9496 1-4 EEL = 24407.1440 VDWAALS = 29882.9802 EELEC = -312109.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 283213.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195522.9053 EKtot = 49786.4819 EPtot = -245309.3872 BOND = 1401.9564 ANGLE = 3689.0571 DIHED = 5375.4484 1-4 NB = 1823.5311 1-4 EEL = 24400.5158 VDWAALS = 29901.5416 EELEC = -311901.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 283214.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195523.2192 EKtot = 49751.4336 EPtot = -245274.6528 BOND = 1447.7446 ANGLE = 3662.6252 DIHED = 5373.3813 1-4 NB = 1777.1102 1-4 EEL = 24411.9949 VDWAALS = 29901.3410 EELEC = -311848.8500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 283215.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195523.3374 EKtot = 49979.0114 EPtot = -245502.3487 BOND = 1358.1937 ANGLE = 3652.3608 DIHED = 5394.9269 1-4 NB = 1786.1539 1-4 EEL = 24406.2178 VDWAALS = 29835.0146 EELEC = -311935.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 283216.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195523.6921 EKtot = 49928.8030 EPtot = -245452.4952 BOND = 1400.8237 ANGLE = 3653.3276 DIHED = 5393.1721 1-4 NB = 1772.3206 1-4 EEL = 24361.7351 VDWAALS = 29753.8966 EELEC = -311787.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 283217.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195523.3572 EKtot = 49907.6563 EPtot = -245431.0135 BOND = 1436.2374 ANGLE = 3681.6019 DIHED = 5357.2193 1-4 NB = 1773.7423 1-4 EEL = 24371.5752 VDWAALS = 29295.5334 EELEC = -311346.9230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 283218.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195522.5625 EKtot = 49880.9844 EPtot = -245403.5469 BOND = 1446.0231 ANGLE = 3709.9058 DIHED = 5403.9166 1-4 NB = 1768.5097 1-4 EEL = 24386.1572 VDWAALS = 30460.9796 EELEC = -312579.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 283219.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195524.2425 EKtot = 49891.8907 EPtot = -245416.1332 BOND = 1368.2384 ANGLE = 3697.2929 DIHED = 5399.6393 1-4 NB = 1793.4122 1-4 EEL = 24394.0926 VDWAALS = 29903.6138 EELEC = -311972.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 283220.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195525.4686 EKtot = 50000.3721 EPtot = -245525.8407 BOND = 1408.0364 ANGLE = 3744.4881 DIHED = 5395.3070 1-4 NB = 1801.5151 1-4 EEL = 24409.1728 VDWAALS = 30079.0251 EELEC = -312363.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 283221.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195522.0318 EKtot = 49711.1164 EPtot = -245233.1481 BOND = 1413.2087 ANGLE = 3690.4736 DIHED = 5342.8813 1-4 NB = 1801.8190 1-4 EEL = 24334.1490 VDWAALS = 29308.2396 EELEC = -311123.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 283222.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195524.2965 EKtot = 49917.7572 EPtot = -245442.0537 BOND = 1387.8316 ANGLE = 3712.2690 DIHED = 5390.8335 1-4 NB = 1784.0000 1-4 EEL = 24427.4929 VDWAALS = 30160.5901 EELEC = -312305.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 283223.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195523.2277 EKtot = 49920.1142 EPtot = -245443.3419 BOND = 1391.2702 ANGLE = 3753.4599 DIHED = 5400.8336 1-4 NB = 1769.7556 1-4 EEL = 24384.5951 VDWAALS = 29752.0201 EELEC = -311895.2764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 283224.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195523.3170 EKtot = 49797.4954 EPtot = -245320.8124 BOND = 1386.9623 ANGLE = 3736.7522 DIHED = 5415.2631 1-4 NB = 1777.9689 1-4 EEL = 24381.1120 VDWAALS = 29950.9996 EELEC = -311969.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 283225.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195524.4402 EKtot = 49942.7799 EPtot = -245467.2201 BOND = 1358.0589 ANGLE = 3728.4453 DIHED = 5390.8596 1-4 NB = 1779.6359 1-4 EEL = 24443.5305 VDWAALS = 30149.5709 EELEC = -312317.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 283226.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195523.3981 EKtot = 50078.6475 EPtot = -245602.0456 BOND = 1345.0390 ANGLE = 3671.3514 DIHED = 5433.6324 1-4 NB = 1796.5860 1-4 EEL = 24424.4552 VDWAALS = 29348.0358 EELEC = -311621.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 283227.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195524.2617 EKtot = 49807.4134 EPtot = -245331.6751 BOND = 1373.8340 ANGLE = 3731.5655 DIHED = 5389.4016 1-4 NB = 1803.2464 1-4 EEL = 24429.7575 VDWAALS = 30402.4689 EELEC = -312461.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 283228.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195524.9902 EKtot = 49720.3815 EPtot = -245245.3717 BOND = 1387.6945 ANGLE = 3675.4004 DIHED = 5416.8696 1-4 NB = 1767.2277 1-4 EEL = 24314.2849 VDWAALS = 29502.5603 EELEC = -311309.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 283229.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195523.4777 EKtot = 49939.1517 EPtot = -245462.6294 BOND = 1448.4717 ANGLE = 3680.0287 DIHED = 5468.0893 1-4 NB = 1757.6628 1-4 EEL = 24314.5464 VDWAALS = 30042.2404 EELEC = -312173.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 283230.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195524.3124 EKtot = 49874.6205 EPtot = -245398.9328 BOND = 1382.6253 ANGLE = 3769.2399 DIHED = 5380.9362 1-4 NB = 1783.2893 1-4 EEL = 24394.8198 VDWAALS = 29843.4037 EELEC = -311953.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 283231.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195522.7799 EKtot = 49700.7288 EPtot = -245223.5087 BOND = 1388.6568 ANGLE = 3684.0291 DIHED = 5406.1936 1-4 NB = 1799.6762 1-4 EEL = 24418.2415 VDWAALS = 29666.4083 EELEC = -311586.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 283232.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195523.6060 EKtot = 49948.6338 EPtot = -245472.2399 BOND = 1371.8589 ANGLE = 3731.3413 DIHED = 5342.5564 1-4 NB = 1789.6069 1-4 EEL = 24401.3390 VDWAALS = 29978.5133 EELEC = -312087.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 283233.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195523.6366 EKtot = 49663.8245 EPtot = -245187.4611 BOND = 1374.9390 ANGLE = 3701.9415 DIHED = 5394.4160 1-4 NB = 1807.4640 1-4 EEL = 24399.8515 VDWAALS = 29971.6735 EELEC = -311837.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 283234.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195524.5094 EKtot = 49917.0420 EPtot = -245441.5513 BOND = 1379.0761 ANGLE = 3673.2452 DIHED = 5367.6041 1-4 NB = 1801.9344 1-4 EEL = 24369.7402 VDWAALS = 29697.7273 EELEC = -311730.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 283235.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195523.7159 EKtot = 49758.9098 EPtot = -245282.6257 BOND = 1408.7776 ANGLE = 3668.6300 DIHED = 5399.0397 1-4 NB = 1790.0228 1-4 EEL = 24460.4008 VDWAALS = 30057.7781 EELEC = -312067.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 283236.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195523.6477 EKtot = 49825.1961 EPtot = -245348.8439 BOND = 1383.8218 ANGLE = 3717.4612 DIHED = 5352.4691 1-4 NB = 1777.1136 1-4 EEL = 24395.5397 VDWAALS = 29880.1240 EELEC = -311855.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 283237.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195523.6161 EKtot = 49883.1268 EPtot = -245406.7429 BOND = 1392.8640 ANGLE = 3743.0618 DIHED = 5386.7868 1-4 NB = 1785.2960 1-4 EEL = 24413.7517 VDWAALS = 30022.5658 EELEC = -312151.0691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 283238.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195523.0570 EKtot = 49957.4924 EPtot = -245480.5494 BOND = 1353.3633 ANGLE = 3786.9668 DIHED = 5392.9335 1-4 NB = 1836.9840 1-4 EEL = 24432.4060 VDWAALS = 29563.0010 EELEC = -311846.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 283239.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195523.5252 EKtot = 49682.1209 EPtot = -245205.6461 BOND = 1420.4778 ANGLE = 3768.2645 DIHED = 5405.5464 1-4 NB = 1789.3000 1-4 EEL = 24391.0031 VDWAALS = 29624.2773 EELEC = -311604.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 283240.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195523.6581 EKtot = 49928.7217 EPtot = -245452.3798 BOND = 1406.5299 ANGLE = 3769.3515 DIHED = 5389.4388 1-4 NB = 1767.6872 1-4 EEL = 24399.2420 VDWAALS = 29903.0567 EELEC = -312087.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 283241.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195523.8847 EKtot = 49822.0447 EPtot = -245345.9294 BOND = 1434.0128 ANGLE = 3691.0728 DIHED = 5352.8169 1-4 NB = 1793.1968 1-4 EEL = 24410.1616 VDWAALS = 29715.5592 EELEC = -311742.7495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 283242.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195523.1979 EKtot = 49805.6698 EPtot = -245328.8677 BOND = 1419.4755 ANGLE = 3684.0093 DIHED = 5421.7371 1-4 NB = 1799.9800 1-4 EEL = 24384.0400 VDWAALS = 30236.0031 EELEC = -312274.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 283243.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195524.5593 EKtot = 50168.3066 EPtot = -245692.8659 BOND = 1390.2454 ANGLE = 3817.3842 DIHED = 5390.2691 1-4 NB = 1781.2410 1-4 EEL = 24423.3258 VDWAALS = 29916.2155 EELEC = -312411.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 283244.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -195524.0757 EKtot = 50196.8545 EPtot = -245720.9303 BOND = 1435.6344 ANGLE = 3780.2478 DIHED = 5379.4322 1-4 NB = 1742.7583 1-4 EEL = 24317.1358 VDWAALS = 29786.2276 EELEC = -312162.3664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 283245.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195523.1271 EKtot = 49843.4868 EPtot = -245366.6139 BOND = 1394.6535 ANGLE = 3738.8163 DIHED = 5367.7925 1-4 NB = 1806.8272 1-4 EEL = 24485.1831 VDWAALS = 30030.8429 EELEC = -312190.7293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 283246.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195521.7226 EKtot = 49714.4959 EPtot = -245236.2185 BOND = 1442.6694 ANGLE = 3818.1316 DIHED = 5372.0564 1-4 NB = 1773.3781 1-4 EEL = 24301.0850 VDWAALS = 29964.2165 EELEC = -311907.7555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 283247.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195523.2322 EKtot = 49928.0609 EPtot = -245451.2931 BOND = 1406.4913 ANGLE = 3717.6489 DIHED = 5396.6262 1-4 NB = 1783.9563 1-4 EEL = 24406.7133 VDWAALS = 30006.1237 EELEC = -312168.8527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 283248.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195525.1734 EKtot = 49985.9416 EPtot = -245511.1150 BOND = 1343.6338 ANGLE = 3783.4875 DIHED = 5382.7399 1-4 NB = 1809.2384 1-4 EEL = 24531.2259 VDWAALS = 29820.7500 EELEC = -312182.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 283249.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195523.1336 EKtot = 49932.7163 EPtot = -245455.8498 BOND = 1422.1373 ANGLE = 3820.9269 DIHED = 5397.2383 1-4 NB = 1774.0547 1-4 EEL = 24385.8711 VDWAALS = 29981.3828 EELEC = -312237.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 283250.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195524.2738 EKtot = 49955.4548 EPtot = -245479.7286 BOND = 1353.9403 ANGLE = 3801.1011 DIHED = 5392.0066 1-4 NB = 1799.7209 1-4 EEL = 24440.4641 VDWAALS = 29888.5349 EELEC = -312155.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 283251.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195524.0402 EKtot = 49743.8545 EPtot = -245267.8947 BOND = 1424.5978 ANGLE = 3816.9380 DIHED = 5384.3677 1-4 NB = 1783.1153 1-4 EEL = 24440.2913 VDWAALS = 30072.2700 EELEC = -312189.4748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 283252.000 TEMP(K) = 304.52 PRESS = 0.0 Etot = -195523.3542 EKtot = 50213.5775 EPtot = -245736.9316 BOND = 1413.2789 ANGLE = 3684.3456 DIHED = 5378.8330 1-4 NB = 1801.8286 1-4 EEL = 24397.7132 VDWAALS = 29894.0582 EELEC = -312306.9891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 283253.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195522.1679 EKtot = 49809.4227 EPtot = -245331.5906 BOND = 1415.3202 ANGLE = 3726.8673 DIHED = 5382.0348 1-4 NB = 1807.4496 1-4 EEL = 24443.7555 VDWAALS = 30041.6413 EELEC = -312148.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 283254.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -195523.5821 EKtot = 50169.9568 EPtot = -245693.5388 BOND = 1413.6135 ANGLE = 3814.4257 DIHED = 5393.2565 1-4 NB = 1818.1564 1-4 EEL = 24452.8938 VDWAALS = 29738.0826 EELEC = -312323.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 283255.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195522.4753 EKtot = 50043.4471 EPtot = -245565.9224 BOND = 1404.8626 ANGLE = 3830.5698 DIHED = 5401.0741 1-4 NB = 1796.9708 1-4 EEL = 24450.0921 VDWAALS = 30172.1061 EELEC = -312621.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 283256.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195523.6470 EKtot = 50042.1221 EPtot = -245565.7691 BOND = 1437.7391 ANGLE = 3807.6917 DIHED = 5382.4296 1-4 NB = 1775.0854 1-4 EEL = 24430.1324 VDWAALS = 30226.6503 EELEC = -312625.4977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 283257.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195523.7549 EKtot = 49997.1273 EPtot = -245520.8822 BOND = 1376.1478 ANGLE = 3762.8051 DIHED = 5373.5261 1-4 NB = 1769.2539 1-4 EEL = 24397.8103 VDWAALS = 29684.5902 EELEC = -311885.0157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 283258.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195524.3670 EKtot = 50036.7221 EPtot = -245561.0891 BOND = 1414.1092 ANGLE = 3712.4669 DIHED = 5430.1793 1-4 NB = 1784.9539 1-4 EEL = 24485.9853 VDWAALS = 29476.6135 EELEC = -311865.3972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 283259.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195522.7653 EKtot = 49955.7044 EPtot = -245478.4696 BOND = 1409.8224 ANGLE = 3781.6033 DIHED = 5354.3351 1-4 NB = 1791.7942 1-4 EEL = 24421.4637 VDWAALS = 29753.0089 EELEC = -311990.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 283260.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195524.6924 EKtot = 50021.0469 EPtot = -245545.7393 BOND = 1429.4987 ANGLE = 3699.4289 DIHED = 5392.6143 1-4 NB = 1801.1465 1-4 EEL = 24473.2835 VDWAALS = 30157.4928 EELEC = -312499.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 283261.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195523.2875 EKtot = 49695.5740 EPtot = -245218.8614 BOND = 1421.9324 ANGLE = 3717.1939 DIHED = 5396.7405 1-4 NB = 1792.3032 1-4 EEL = 24421.7829 VDWAALS = 29978.0317 EELEC = -311946.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 283262.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195523.3268 EKtot = 49838.6879 EPtot = -245362.0146 BOND = 1426.3802 ANGLE = 3768.8028 DIHED = 5386.5574 1-4 NB = 1776.1984 1-4 EEL = 24453.7859 VDWAALS = 30232.9291 EELEC = -312406.6685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 283263.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195523.7735 EKtot = 49818.6212 EPtot = -245342.3947 BOND = 1443.5502 ANGLE = 3728.1133 DIHED = 5402.5841 1-4 NB = 1800.0226 1-4 EEL = 24491.5332 VDWAALS = 30124.4766 EELEC = -312332.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 283264.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195524.3809 EKtot = 49886.2148 EPtot = -245410.5957 BOND = 1424.6812 ANGLE = 3779.6150 DIHED = 5410.6922 1-4 NB = 1791.0942 1-4 EEL = 24465.8920 VDWAALS = 29392.1288 EELEC = -311674.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 283265.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195523.7248 EKtot = 49931.3842 EPtot = -245455.1090 BOND = 1419.5253 ANGLE = 3762.1600 DIHED = 5404.9681 1-4 NB = 1790.8307 1-4 EEL = 24415.8191 VDWAALS = 29712.5000 EELEC = -311960.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 283266.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195524.0491 EKtot = 49890.8197 EPtot = -245414.8688 BOND = 1397.2780 ANGLE = 3740.3378 DIHED = 5410.2340 1-4 NB = 1788.0609 1-4 EEL = 24414.9934 VDWAALS = 29649.6829 EELEC = -311815.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 283267.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195523.5528 EKtot = 50082.9303 EPtot = -245606.4831 BOND = 1419.1464 ANGLE = 3702.6229 DIHED = 5427.6668 1-4 NB = 1789.1781 1-4 EEL = 24411.2638 VDWAALS = 30140.4448 EELEC = -312496.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 283268.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195525.0439 EKtot = 49955.0832 EPtot = -245480.1272 BOND = 1419.7455 ANGLE = 3711.7470 DIHED = 5449.3251 1-4 NB = 1819.1107 1-4 EEL = 24453.0837 VDWAALS = 29543.7470 EELEC = -311876.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 283269.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195524.6937 EKtot = 49819.9547 EPtot = -245344.6484 BOND = 1387.4536 ANGLE = 3707.5769 DIHED = 5418.0781 1-4 NB = 1763.9806 1-4 EEL = 24434.6612 VDWAALS = 30000.8705 EELEC = -312057.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 283270.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195523.6371 EKtot = 50112.9934 EPtot = -245636.6305 BOND = 1389.5710 ANGLE = 3769.1524 DIHED = 5423.7633 1-4 NB = 1785.9114 1-4 EEL = 24429.5906 VDWAALS = 29555.3122 EELEC = -311989.9313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 283271.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195524.9689 EKtot = 49844.1654 EPtot = -245369.1343 BOND = 1425.4746 ANGLE = 3764.0231 DIHED = 5425.4662 1-4 NB = 1779.0829 1-4 EEL = 24420.0797 VDWAALS = 30538.8518 EELEC = -312722.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 283272.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -195523.6832 EKtot = 49573.4233 EPtot = -245097.1065 BOND = 1382.4360 ANGLE = 3709.3827 DIHED = 5407.0273 1-4 NB = 1786.0705 1-4 EEL = 24408.3585 VDWAALS = 29734.9033 EELEC = -311525.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 283273.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -195522.8558 EKtot = 49654.4811 EPtot = -245177.3370 BOND = 1428.4613 ANGLE = 3828.6404 DIHED = 5379.0229 1-4 NB = 1740.2744 1-4 EEL = 24411.5108 VDWAALS = 29785.4992 EELEC = -311750.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 283274.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195526.3732 EKtot = 49986.7960 EPtot = -245513.1693 BOND = 1369.1329 ANGLE = 3682.6333 DIHED = 5454.5310 1-4 NB = 1788.2455 1-4 EEL = 24356.7623 VDWAALS = 29277.4260 EELEC = -311441.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 283275.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195524.2362 EKtot = 49884.5164 EPtot = -245408.7526 BOND = 1438.1993 ANGLE = 3692.0878 DIHED = 5350.5034 1-4 NB = 1783.4612 1-4 EEL = 24442.2838 VDWAALS = 29573.4924 EELEC = -311688.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 283276.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195523.6573 EKtot = 49876.8808 EPtot = -245400.5381 BOND = 1395.2388 ANGLE = 3734.6591 DIHED = 5361.7095 1-4 NB = 1803.0337 1-4 EEL = 24437.7952 VDWAALS = 29879.2652 EELEC = -312012.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 283277.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195524.1930 EKtot = 49838.1407 EPtot = -245362.3338 BOND = 1414.0066 ANGLE = 3719.8944 DIHED = 5361.9696 1-4 NB = 1824.1572 1-4 EEL = 24494.1463 VDWAALS = 30069.3685 EELEC = -312245.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 283278.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195524.4225 EKtot = 50054.8521 EPtot = -245579.2746 BOND = 1437.3554 ANGLE = 3773.8646 DIHED = 5414.2723 1-4 NB = 1749.9329 1-4 EEL = 24350.5022 VDWAALS = 30095.2299 EELEC = -312400.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 283279.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195524.5488 EKtot = 50120.0609 EPtot = -245644.6097 BOND = 1459.7095 ANGLE = 3710.4893 DIHED = 5366.5510 1-4 NB = 1755.1518 1-4 EEL = 24360.8730 VDWAALS = 29445.4515 EELEC = -311742.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 283280.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195523.8364 EKtot = 49900.6267 EPtot = -245424.4631 BOND = 1400.5849 ANGLE = 3793.3645 DIHED = 5370.3766 1-4 NB = 1757.3015 1-4 EEL = 24399.0849 VDWAALS = 29624.6001 EELEC = -311769.7756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 283281.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195524.9167 EKtot = 49987.5911 EPtot = -245512.5078 BOND = 1380.3194 ANGLE = 3761.4382 DIHED = 5442.1262 1-4 NB = 1775.1602 1-4 EEL = 24396.1962 VDWAALS = 29966.8710 EELEC = -312234.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 283282.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195524.3347 EKtot = 49931.8683 EPtot = -245456.2030 BOND = 1362.1524 ANGLE = 3751.7454 DIHED = 5397.4684 1-4 NB = 1779.1013 1-4 EEL = 24443.7615 VDWAALS = 29709.1376 EELEC = -311899.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 283283.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195525.1453 EKtot = 49901.9435 EPtot = -245427.0888 BOND = 1401.0475 ANGLE = 3777.8020 DIHED = 5391.9259 1-4 NB = 1815.1949 1-4 EEL = 24478.2879 VDWAALS = 30217.4572 EELEC = -312508.8043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 283284.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195524.1482 EKtot = 49812.1397 EPtot = -245336.2879 BOND = 1421.2989 ANGLE = 3720.3957 DIHED = 5388.9085 1-4 NB = 1801.6583 1-4 EEL = 24467.9426 VDWAALS = 30124.6883 EELEC = -312261.1802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 283285.000 TEMP(K) = 304.37 PRESS = 0.0 Etot = -195524.6017 EKtot = 50188.8919 EPtot = -245713.4936 BOND = 1379.3104 ANGLE = 3722.6038 DIHED = 5388.1737 1-4 NB = 1806.3716 1-4 EEL = 24404.5286 VDWAALS = 30185.3271 EELEC = -312599.8088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 283286.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195522.5524 EKtot = 49818.8924 EPtot = -245341.4448 BOND = 1382.8287 ANGLE = 3720.3040 DIHED = 5409.8479 1-4 NB = 1783.8829 1-4 EEL = 24461.3114 VDWAALS = 30193.3794 EELEC = -312292.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 283287.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195524.4331 EKtot = 50077.8979 EPtot = -245602.3310 BOND = 1435.1864 ANGLE = 3661.7696 DIHED = 5405.1424 1-4 NB = 1753.0924 1-4 EEL = 24376.4077 VDWAALS = 29960.4596 EELEC = -312194.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 283288.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195524.1988 EKtot = 49926.0919 EPtot = -245450.2907 BOND = 1444.8863 ANGLE = 3654.3130 DIHED = 5418.1508 1-4 NB = 1777.0988 1-4 EEL = 24429.2355 VDWAALS = 29711.7438 EELEC = -311885.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 283289.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195525.9754 EKtot = 49953.4880 EPtot = -245479.4633 BOND = 1383.2825 ANGLE = 3719.6137 DIHED = 5415.9596 1-4 NB = 1767.5024 1-4 EEL = 24382.2355 VDWAALS = 30077.5782 EELEC = -312225.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 283290.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195524.4112 EKtot = 50113.3187 EPtot = -245637.7299 BOND = 1442.2536 ANGLE = 3703.0239 DIHED = 5405.9917 1-4 NB = 1738.4350 1-4 EEL = 24369.4769 VDWAALS = 29445.2205 EELEC = -311742.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 283291.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195524.3166 EKtot = 50066.1279 EPtot = -245590.4445 BOND = 1445.5796 ANGLE = 3717.0315 DIHED = 5367.3258 1-4 NB = 1777.4653 1-4 EEL = 24466.7763 VDWAALS = 29905.1810 EELEC = -312269.8039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 283292.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195524.6641 EKtot = 50048.4682 EPtot = -245573.1323 BOND = 1457.7683 ANGLE = 3726.7612 DIHED = 5393.6286 1-4 NB = 1778.4896 1-4 EEL = 24461.5360 VDWAALS = 30544.6466 EELEC = -312935.9625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 283293.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195522.3984 EKtot = 50015.9272 EPtot = -245538.3257 BOND = 1413.0285 ANGLE = 3713.6129 DIHED = 5374.5078 1-4 NB = 1791.1441 1-4 EEL = 24377.7386 VDWAALS = 29940.3796 EELEC = -312148.7372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 283294.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195522.5352 EKtot = 49805.8421 EPtot = -245328.3773 BOND = 1413.1490 ANGLE = 3728.3473 DIHED = 5371.7944 1-4 NB = 1791.6788 1-4 EEL = 24477.8544 VDWAALS = 29981.0428 EELEC = -312092.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 283295.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195523.3434 EKtot = 49845.3807 EPtot = -245368.7242 BOND = 1350.1863 ANGLE = 3759.7998 DIHED = 5373.1409 1-4 NB = 1789.9082 1-4 EEL = 24397.5269 VDWAALS = 30115.6994 EELEC = -312154.9856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 283296.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195525.2118 EKtot = 49915.6424 EPtot = -245440.8542 BOND = 1441.4564 ANGLE = 3736.4628 DIHED = 5361.2268 1-4 NB = 1729.1387 1-4 EEL = 24363.3078 VDWAALS = 29415.4852 EELEC = -311487.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 283297.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195524.2077 EKtot = 49784.7155 EPtot = -245308.9231 BOND = 1398.2167 ANGLE = 3694.9884 DIHED = 5390.3484 1-4 NB = 1784.4274 1-4 EEL = 24380.7042 VDWAALS = 29667.0027 EELEC = -311624.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 283298.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195522.3161 EKtot = 49712.3261 EPtot = -245234.6422 BOND = 1401.4039 ANGLE = 3767.4754 DIHED = 5416.3617 1-4 NB = 1757.5663 1-4 EEL = 24349.7326 VDWAALS = 29545.2825 EELEC = -311472.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 283299.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -195524.3462 EKtot = 50161.5756 EPtot = -245685.9218 BOND = 1401.3603 ANGLE = 3744.5216 DIHED = 5362.1367 1-4 NB = 1781.8723 1-4 EEL = 24385.1939 VDWAALS = 29813.3690 EELEC = -312174.3757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 283300.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195523.5796 EKtot = 49845.5536 EPtot = -245369.1333 BOND = 1463.2263 ANGLE = 3727.9260 DIHED = 5362.0265 1-4 NB = 1782.2311 1-4 EEL = 24368.4267 VDWAALS = 29528.9322 EELEC = -311601.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 283301.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195522.3667 EKtot = 49856.9951 EPtot = -245379.3618 BOND = 1423.8631 ANGLE = 3683.6714 DIHED = 5409.8616 1-4 NB = 1784.5991 1-4 EEL = 24422.5841 VDWAALS = 29742.4163 EELEC = -311846.3573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 283302.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195522.1624 EKtot = 49986.3230 EPtot = -245508.4854 BOND = 1380.7395 ANGLE = 3682.1680 DIHED = 5404.9663 1-4 NB = 1776.8643 1-4 EEL = 24400.6748 VDWAALS = 30090.8450 EELEC = -312244.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 283303.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195523.9963 EKtot = 50023.6962 EPtot = -245547.6925 BOND = 1464.3660 ANGLE = 3743.1866 DIHED = 5358.7516 1-4 NB = 1770.3483 1-4 EEL = 24411.6537 VDWAALS = 30279.7477 EELEC = -312575.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 283304.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195522.0619 EKtot = 49934.3452 EPtot = -245456.4071 BOND = 1454.3816 ANGLE = 3708.3595 DIHED = 5407.1227 1-4 NB = 1792.9345 1-4 EEL = 24447.0273 VDWAALS = 30133.6027 EELEC = -312399.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 283305.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195522.1163 EKtot = 50123.4972 EPtot = -245645.6135 BOND = 1346.2565 ANGLE = 3769.9866 DIHED = 5405.0240 1-4 NB = 1828.2608 1-4 EEL = 24396.6074 VDWAALS = 29733.6814 EELEC = -312125.4301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 283306.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195522.9922 EKtot = 49968.4582 EPtot = -245491.4503 BOND = 1404.8307 ANGLE = 3799.0938 DIHED = 5429.7131 1-4 NB = 1764.0868 1-4 EEL = 24414.3119 VDWAALS = 30543.6337 EELEC = -312847.1202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 283307.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195523.8637 EKtot = 49850.8300 EPtot = -245374.6937 BOND = 1399.7613 ANGLE = 3733.1233 DIHED = 5378.2157 1-4 NB = 1768.0505 1-4 EEL = 24378.5688 VDWAALS = 29657.9294 EELEC = -311690.3426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 283308.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195522.4584 EKtot = 49949.9805 EPtot = -245472.4389 BOND = 1444.6347 ANGLE = 3760.5177 DIHED = 5358.5937 1-4 NB = 1790.0798 1-4 EEL = 24433.2062 VDWAALS = 29939.8487 EELEC = -312199.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 283309.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195523.1154 EKtot = 50072.7883 EPtot = -245595.9037 BOND = 1429.8741 ANGLE = 3714.4737 DIHED = 5411.6806 1-4 NB = 1753.8258 1-4 EEL = 24363.9683 VDWAALS = 29897.2394 EELEC = -312166.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 283310.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195523.1442 EKtot = 50007.5920 EPtot = -245530.7362 BOND = 1342.7920 ANGLE = 3687.3858 DIHED = 5373.1769 1-4 NB = 1814.3285 1-4 EEL = 24513.0013 VDWAALS = 29743.8081 EELEC = -312005.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 283311.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -195522.9168 EKtot = 49677.2367 EPtot = -245200.1534 BOND = 1343.1877 ANGLE = 3722.4021 DIHED = 5384.8119 1-4 NB = 1802.0212 1-4 EEL = 24350.2723 VDWAALS = 29378.3245 EELEC = -311181.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 283312.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195525.2928 EKtot = 50171.3500 EPtot = -245696.6428 BOND = 1415.0461 ANGLE = 3674.4988 DIHED = 5426.8175 1-4 NB = 1781.6770 1-4 EEL = 24402.3258 VDWAALS = 29770.6566 EELEC = -312167.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 283313.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195523.2986 EKtot = 50001.6535 EPtot = -245524.9521 BOND = 1363.4071 ANGLE = 3758.3255 DIHED = 5436.0223 1-4 NB = 1762.1007 1-4 EEL = 24401.1165 VDWAALS = 29656.9099 EELEC = -311902.8341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 283314.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195523.0633 EKtot = 49858.9597 EPtot = -245382.0230 BOND = 1381.7770 ANGLE = 3775.5590 DIHED = 5409.4205 1-4 NB = 1790.8187 1-4 EEL = 24478.3366 VDWAALS = 29749.2907 EELEC = -311967.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 283315.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195522.8831 EKtot = 49900.7558 EPtot = -245423.6389 BOND = 1382.7582 ANGLE = 3738.0566 DIHED = 5390.7486 1-4 NB = 1766.3367 1-4 EEL = 24479.5639 VDWAALS = 30179.4151 EELEC = -312360.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 283316.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195523.3413 EKtot = 49847.4318 EPtot = -245370.7731 BOND = 1399.8577 ANGLE = 3692.5879 DIHED = 5363.4042 1-4 NB = 1801.2932 1-4 EEL = 24403.0299 VDWAALS = 29710.3833 EELEC = -311741.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 283317.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195523.4717 EKtot = 49907.2294 EPtot = -245430.7010 BOND = 1415.3934 ANGLE = 3749.6450 DIHED = 5418.6604 1-4 NB = 1763.7223 1-4 EEL = 24433.8013 VDWAALS = 29807.2881 EELEC = -312019.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 283318.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195523.5003 EKtot = 49869.9753 EPtot = -245393.4756 BOND = 1404.2485 ANGLE = 3755.1976 DIHED = 5365.1513 1-4 NB = 1808.7733 1-4 EEL = 24432.2430 VDWAALS = 30066.9958 EELEC = -312226.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 283319.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195520.8562 EKtot = 50020.4209 EPtot = -245541.2771 BOND = 1397.5694 ANGLE = 3756.2253 DIHED = 5331.5015 1-4 NB = 1764.0673 1-4 EEL = 24444.8612 VDWAALS = 29573.9279 EELEC = -311809.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 283320.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195523.5994 EKtot = 49955.6658 EPtot = -245479.2652 BOND = 1426.8512 ANGLE = 3713.0019 DIHED = 5384.6665 1-4 NB = 1778.2703 1-4 EEL = 24347.4543 VDWAALS = 30018.0425 EELEC = -312147.5519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 283321.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195523.5631 EKtot = 49856.8980 EPtot = -245380.4612 BOND = 1382.8147 ANGLE = 3708.2066 DIHED = 5376.1107 1-4 NB = 1771.8323 1-4 EEL = 24396.2841 VDWAALS = 29670.9432 EELEC = -311686.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 283322.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195524.7367 EKtot = 49807.9048 EPtot = -245332.6415 BOND = 1402.8289 ANGLE = 3682.2786 DIHED = 5381.1274 1-4 NB = 1771.7520 1-4 EEL = 24365.2500 VDWAALS = 30081.7500 EELEC = -312017.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 283323.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195521.4248 EKtot = 49794.3337 EPtot = -245315.7585 BOND = 1377.3675 ANGLE = 3764.8258 DIHED = 5420.4097 1-4 NB = 1787.6998 1-4 EEL = 24410.2024 VDWAALS = 29666.4906 EELEC = -311742.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 283324.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195524.3653 EKtot = 50141.8066 EPtot = -245666.1719 BOND = 1413.9923 ANGLE = 3656.0595 DIHED = 5390.9193 1-4 NB = 1776.8741 1-4 EEL = 24385.3553 VDWAALS = 30282.1478 EELEC = -312571.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 283325.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195522.7353 EKtot = 50006.9089 EPtot = -245529.6441 BOND = 1414.1525 ANGLE = 3731.0804 DIHED = 5412.2769 1-4 NB = 1782.3765 1-4 EEL = 24412.3076 VDWAALS = 29890.2857 EELEC = -312172.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 283326.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195522.9575 EKtot = 49808.8084 EPtot = -245331.7659 BOND = 1352.1542 ANGLE = 3718.8979 DIHED = 5406.4962 1-4 NB = 1774.2353 1-4 EEL = 24389.2285 VDWAALS = 29715.0850 EELEC = -311687.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 283327.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195523.4025 EKtot = 50018.4947 EPtot = -245541.8972 BOND = 1395.6232 ANGLE = 3720.5872 DIHED = 5424.8772 1-4 NB = 1791.5961 1-4 EEL = 24407.3754 VDWAALS = 29711.7760 EELEC = -311993.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 283328.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195523.9077 EKtot = 49977.4966 EPtot = -245501.4044 BOND = 1407.3764 ANGLE = 3750.2375 DIHED = 5388.2172 1-4 NB = 1779.5191 1-4 EEL = 24381.1379 VDWAALS = 29978.5691 EELEC = -312186.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 283329.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195523.2683 EKtot = 49811.4104 EPtot = -245334.6787 BOND = 1389.8134 ANGLE = 3715.9946 DIHED = 5390.2538 1-4 NB = 1779.7600 1-4 EEL = 24395.8229 VDWAALS = 30032.9075 EELEC = -312039.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 283330.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195522.8037 EKtot = 49921.2889 EPtot = -245444.0926 BOND = 1404.2329 ANGLE = 3739.0851 DIHED = 5405.5793 1-4 NB = 1752.4972 1-4 EEL = 24366.5207 VDWAALS = 30091.2609 EELEC = -312203.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 283331.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195524.2917 EKtot = 49800.8545 EPtot = -245325.1461 BOND = 1349.0754 ANGLE = 3706.4461 DIHED = 5399.4440 1-4 NB = 1777.0587 1-4 EEL = 24401.3902 VDWAALS = 29690.4623 EELEC = -311649.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 283332.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195524.3116 EKtot = 50034.4715 EPtot = -245558.7831 BOND = 1444.4794 ANGLE = 3667.2875 DIHED = 5367.6372 1-4 NB = 1791.1174 1-4 EEL = 24431.6540 VDWAALS = 29807.0862 EELEC = -312068.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 283333.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195522.6660 EKtot = 49809.2653 EPtot = -245331.9313 BOND = 1404.7227 ANGLE = 3751.6292 DIHED = 5393.0990 1-4 NB = 1772.7200 1-4 EEL = 24383.7590 VDWAALS = 29790.7709 EELEC = -311828.6320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 283334.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195522.3499 EKtot = 49922.9642 EPtot = -245445.3141 BOND = 1357.2050 ANGLE = 3753.4486 DIHED = 5354.2605 1-4 NB = 1782.3476 1-4 EEL = 24398.4669 VDWAALS = 30104.1089 EELEC = -312195.1516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 283335.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195525.1735 EKtot = 50079.0275 EPtot = -245604.2011 BOND = 1338.8459 ANGLE = 3719.4030 DIHED = 5412.0996 1-4 NB = 1800.0999 1-4 EEL = 24394.8827 VDWAALS = 30502.6612 EELEC = -312772.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 283336.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195521.8431 EKtot = 49758.3498 EPtot = -245280.1929 BOND = 1394.5361 ANGLE = 3757.0930 DIHED = 5405.6905 1-4 NB = 1780.7118 1-4 EEL = 24454.2695 VDWAALS = 29795.7411 EELEC = -311868.2349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 283337.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195523.0260 EKtot = 49715.9540 EPtot = -245238.9799 BOND = 1403.7140 ANGLE = 3725.6069 DIHED = 5374.3965 1-4 NB = 1804.8802 1-4 EEL = 24437.5193 VDWAALS = 30284.0713 EELEC = -312269.1682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 283338.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195524.2883 EKtot = 49937.1269 EPtot = -245461.4152 BOND = 1418.6128 ANGLE = 3656.0271 DIHED = 5401.8363 1-4 NB = 1782.7052 1-4 EEL = 24408.7172 VDWAALS = 29749.3114 EELEC = -311878.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 283339.000 TEMP(K) = 304.50 PRESS = 0.0 Etot = -195522.6297 EKtot = 50210.5006 EPtot = -245733.1303 BOND = 1382.3299 ANGLE = 3812.6823 DIHED = 5373.5654 1-4 NB = 1761.1522 1-4 EEL = 24343.8343 VDWAALS = 29902.9167 EELEC = -312309.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 283340.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195523.1973 EKtot = 49985.8997 EPtot = -245509.0970 BOND = 1427.5590 ANGLE = 3672.6767 DIHED = 5371.6419 1-4 NB = 1773.4747 1-4 EEL = 24336.8425 VDWAALS = 30147.3392 EELEC = -312238.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 283341.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195523.1276 EKtot = 49843.9331 EPtot = -245367.0607 BOND = 1408.3904 ANGLE = 3761.9519 DIHED = 5381.5832 1-4 NB = 1800.0281 1-4 EEL = 24372.6010 VDWAALS = 30042.6054 EELEC = -312134.2208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 283342.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195524.6139 EKtot = 49884.9236 EPtot = -245409.5375 BOND = 1360.6483 ANGLE = 3779.8171 DIHED = 5430.7671 1-4 NB = 1801.2252 1-4 EEL = 24430.4144 VDWAALS = 29558.7527 EELEC = -311771.1623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 283343.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -195525.0005 EKtot = 50185.5267 EPtot = -245710.5272 BOND = 1390.9931 ANGLE = 3638.7331 DIHED = 5356.1960 1-4 NB = 1780.4035 1-4 EEL = 24382.5602 VDWAALS = 30073.6690 EELEC = -312333.0822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 283344.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195524.3149 EKtot = 49904.6978 EPtot = -245429.0127 BOND = 1393.9691 ANGLE = 3698.8033 DIHED = 5366.2446 1-4 NB = 1799.4115 1-4 EEL = 24343.4484 VDWAALS = 29952.7936 EELEC = -311983.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 283345.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195524.5033 EKtot = 49947.1617 EPtot = -245471.6650 BOND = 1381.2130 ANGLE = 3708.6753 DIHED = 5375.1895 1-4 NB = 1808.9596 1-4 EEL = 24426.2667 VDWAALS = 29761.3191 EELEC = -311933.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 283346.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195523.2281 EKtot = 49919.6575 EPtot = -245442.8856 BOND = 1417.0435 ANGLE = 3790.2858 DIHED = 5376.2463 1-4 NB = 1781.6591 1-4 EEL = 24386.9102 VDWAALS = 29712.8626 EELEC = -311907.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 283347.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195524.2600 EKtot = 49937.3824 EPtot = -245461.6424 BOND = 1394.5001 ANGLE = 3736.2845 DIHED = 5370.8345 1-4 NB = 1746.7116 1-4 EEL = 24318.5077 VDWAALS = 29785.6188 EELEC = -311814.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 283348.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195522.7355 EKtot = 49957.6884 EPtot = -245480.4239 BOND = 1401.7002 ANGLE = 3806.6360 DIHED = 5411.4443 1-4 NB = 1767.8918 1-4 EEL = 24316.1135 VDWAALS = 29920.6534 EELEC = -312104.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 283349.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -195525.2243 EKtot = 50173.8248 EPtot = -245699.0491 BOND = 1443.3603 ANGLE = 3727.3494 DIHED = 5403.4919 1-4 NB = 1756.7513 1-4 EEL = 24296.5147 VDWAALS = 30044.7080 EELEC = -312371.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 283350.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195524.6849 EKtot = 49902.0247 EPtot = -245426.7096 BOND = 1400.3220 ANGLE = 3704.0205 DIHED = 5385.7326 1-4 NB = 1807.3734 1-4 EEL = 24412.1056 VDWAALS = 30412.9383 EELEC = -312549.2021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 283351.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195524.3147 EKtot = 49929.2153 EPtot = -245453.5299 BOND = 1372.6226 ANGLE = 3677.4437 DIHED = 5374.2619 1-4 NB = 1804.3365 1-4 EEL = 24447.5940 VDWAALS = 29697.1035 EELEC = -311826.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 283352.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195524.2861 EKtot = 49894.5756 EPtot = -245418.8617 BOND = 1388.3116 ANGLE = 3681.3075 DIHED = 5355.8322 1-4 NB = 1746.1626 1-4 EEL = 24357.0542 VDWAALS = 29391.4493 EELEC = -311338.9791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 283353.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195524.9237 EKtot = 50013.3019 EPtot = -245538.2257 BOND = 1373.1280 ANGLE = 3759.2421 DIHED = 5386.2973 1-4 NB = 1780.7609 1-4 EEL = 24359.6440 VDWAALS = 30029.0144 EELEC = -312226.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 283354.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195523.2390 EKtot = 49873.0419 EPtot = -245396.2809 BOND = 1423.6142 ANGLE = 3656.0338 DIHED = 5390.1163 1-4 NB = 1786.9029 1-4 EEL = 24432.5295 VDWAALS = 29656.1628 EELEC = -311741.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 283355.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195524.9310 EKtot = 50046.3389 EPtot = -245571.2699 BOND = 1426.9711 ANGLE = 3722.0912 DIHED = 5390.1137 1-4 NB = 1780.5592 1-4 EEL = 24331.0135 VDWAALS = 29963.5048 EELEC = -312185.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 283356.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195522.1682 EKtot = 49789.5708 EPtot = -245311.7390 BOND = 1367.1849 ANGLE = 3717.7562 DIHED = 5428.7704 1-4 NB = 1810.3179 1-4 EEL = 24456.0963 VDWAALS = 29745.5656 EELEC = -311837.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 283357.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195522.4369 EKtot = 49849.6232 EPtot = -245372.0600 BOND = 1404.0065 ANGLE = 3713.8312 DIHED = 5352.6481 1-4 NB = 1786.0278 1-4 EEL = 24309.8566 VDWAALS = 29862.2132 EELEC = -311800.6434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 283358.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195523.8576 EKtot = 49679.6801 EPtot = -245203.5378 BOND = 1359.0906 ANGLE = 3715.8461 DIHED = 5403.3004 1-4 NB = 1788.3154 1-4 EEL = 24407.5327 VDWAALS = 29880.2496 EELEC = -311757.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 283359.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195523.6057 EKtot = 50095.5882 EPtot = -245619.1939 BOND = 1381.3180 ANGLE = 3691.9634 DIHED = 5424.2914 1-4 NB = 1754.7989 1-4 EEL = 24397.7728 VDWAALS = 29705.7075 EELEC = -311975.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 283360.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195523.8232 EKtot = 49710.3520 EPtot = -245234.1752 BOND = 1352.3964 ANGLE = 3736.4540 DIHED = 5362.5086 1-4 NB = 1807.9702 1-4 EEL = 24466.4613 VDWAALS = 29761.3636 EELEC = -311721.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 283361.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195522.9134 EKtot = 49970.3644 EPtot = -245493.2778 BOND = 1410.7628 ANGLE = 3738.1574 DIHED = 5427.4647 1-4 NB = 1765.1762 1-4 EEL = 24379.5940 VDWAALS = 29969.0241 EELEC = -312183.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 283362.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195525.2810 EKtot = 49992.4348 EPtot = -245517.7158 BOND = 1402.7451 ANGLE = 3757.8267 DIHED = 5368.6402 1-4 NB = 1779.1031 1-4 EEL = 24371.5565 VDWAALS = 30037.5126 EELEC = -312235.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 283363.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195523.7445 EKtot = 49992.8509 EPtot = -245516.5954 BOND = 1418.0782 ANGLE = 3731.8448 DIHED = 5378.4948 1-4 NB = 1786.4942 1-4 EEL = 24379.4013 VDWAALS = 29745.5859 EELEC = -311956.4945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 283364.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195524.0333 EKtot = 49877.7274 EPtot = -245401.7607 BOND = 1379.1058 ANGLE = 3686.8432 DIHED = 5382.8593 1-4 NB = 1811.9706 1-4 EEL = 24390.4779 VDWAALS = 29532.8129 EELEC = -311585.8304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 283365.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195521.8246 EKtot = 49949.7864 EPtot = -245471.6110 BOND = 1416.7212 ANGLE = 3710.4491 DIHED = 5435.5785 1-4 NB = 1802.6578 1-4 EEL = 24373.5944 VDWAALS = 29770.5433 EELEC = -311981.1551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 283366.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195524.8911 EKtot = 49964.7053 EPtot = -245489.5963 BOND = 1374.9359 ANGLE = 3741.5585 DIHED = 5397.9470 1-4 NB = 1787.3925 1-4 EEL = 24390.0614 VDWAALS = 29891.5292 EELEC = -312073.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 283367.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195522.8931 EKtot = 49884.2090 EPtot = -245407.1022 BOND = 1437.4476 ANGLE = 3758.7978 DIHED = 5340.2693 1-4 NB = 1764.3155 1-4 EEL = 24398.8155 VDWAALS = 29292.2827 EELEC = -311399.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 283368.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195524.1645 EKtot = 49851.2469 EPtot = -245375.4114 BOND = 1391.6222 ANGLE = 3704.2429 DIHED = 5399.8308 1-4 NB = 1792.2484 1-4 EEL = 24383.1459 VDWAALS = 29512.2660 EELEC = -311558.7676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 283369.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195523.8144 EKtot = 50022.1412 EPtot = -245545.9556 BOND = 1408.5680 ANGLE = 3696.0121 DIHED = 5418.8089 1-4 NB = 1779.7690 1-4 EEL = 24369.4664 VDWAALS = 29865.5375 EELEC = -312084.1175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 283370.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195524.2403 EKtot = 49906.9670 EPtot = -245431.2073 BOND = 1378.1383 ANGLE = 3709.6976 DIHED = 5390.9824 1-4 NB = 1822.2136 1-4 EEL = 24492.3320 VDWAALS = 30143.7344 EELEC = -312368.3056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 283371.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195523.8933 EKtot = 49846.7945 EPtot = -245370.6877 BOND = 1418.6260 ANGLE = 3760.5278 DIHED = 5351.9618 1-4 NB = 1776.0927 1-4 EEL = 24370.2696 VDWAALS = 30012.2402 EELEC = -312060.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 283372.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195523.9942 EKtot = 49990.3289 EPtot = -245514.3232 BOND = 1363.7642 ANGLE = 3742.2463 DIHED = 5371.9557 1-4 NB = 1775.4252 1-4 EEL = 24410.7123 VDWAALS = 29716.3583 EELEC = -311894.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 283373.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195524.0060 EKtot = 49904.5639 EPtot = -245428.5699 BOND = 1436.1754 ANGLE = 3700.1353 DIHED = 5386.8287 1-4 NB = 1806.7978 1-4 EEL = 24429.4291 VDWAALS = 29926.4383 EELEC = -312114.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 283374.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195524.6638 EKtot = 50101.7935 EPtot = -245626.4572 BOND = 1418.0577 ANGLE = 3679.6711 DIHED = 5417.5901 1-4 NB = 1798.0678 1-4 EEL = 24377.0710 VDWAALS = 29911.4893 EELEC = -312228.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 283375.000 TEMP(K) = 304.57 PRESS = 0.0 Etot = -195524.0042 EKtot = 50222.1519 EPtot = -245746.1561 BOND = 1318.6433 ANGLE = 3789.0939 DIHED = 5420.7191 1-4 NB = 1803.4514 1-4 EEL = 24420.8699 VDWAALS = 29583.5293 EELEC = -312082.4631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 283376.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195523.2158 EKtot = 50003.1626 EPtot = -245526.3784 BOND = 1367.5444 ANGLE = 3776.2230 DIHED = 5440.9340 1-4 NB = 1798.9976 1-4 EEL = 24366.3823 VDWAALS = 29769.7101 EELEC = -312046.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 283377.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195522.9322 EKtot = 49922.7719 EPtot = -245445.7041 BOND = 1400.7539 ANGLE = 3691.5714 DIHED = 5353.6370 1-4 NB = 1804.2570 1-4 EEL = 24367.0143 VDWAALS = 30256.0611 EELEC = -312318.9988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 283378.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195524.0966 EKtot = 49881.7898 EPtot = -245405.8863 BOND = 1365.9816 ANGLE = 3749.6797 DIHED = 5415.4478 1-4 NB = 1762.2624 1-4 EEL = 24365.1365 VDWAALS = 30076.6000 EELEC = -312140.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 283379.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195524.6856 EKtot = 49842.4376 EPtot = -245367.1232 BOND = 1419.0208 ANGLE = 3699.4182 DIHED = 5368.3771 1-4 NB = 1785.0338 1-4 EEL = 24401.8484 VDWAALS = 29301.1739 EELEC = -311341.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 283380.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195523.1189 EKtot = 49776.8042 EPtot = -245299.9232 BOND = 1466.1390 ANGLE = 3738.5672 DIHED = 5406.8956 1-4 NB = 1788.1862 1-4 EEL = 24363.1020 VDWAALS = 29858.5897 EELEC = -311921.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 283381.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195524.2275 EKtot = 49853.9262 EPtot = -245378.1537 BOND = 1370.6316 ANGLE = 3679.0878 DIHED = 5407.1995 1-4 NB = 1788.1468 1-4 EEL = 24400.8701 VDWAALS = 29739.4023 EELEC = -311763.4919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 283382.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195524.9411 EKtot = 49782.3187 EPtot = -245307.2598 BOND = 1351.9071 ANGLE = 3693.3654 DIHED = 5406.2066 1-4 NB = 1791.0239 1-4 EEL = 24323.9865 VDWAALS = 29621.2296 EELEC = -311494.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 283383.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -195523.4989 EKtot = 49598.1170 EPtot = -245121.6159 BOND = 1459.2315 ANGLE = 3634.7124 DIHED = 5442.0650 1-4 NB = 1774.5790 1-4 EEL = 24366.1271 VDWAALS = 29745.3155 EELEC = -311543.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 283384.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195524.0209 EKtot = 49863.6154 EPtot = -245387.6363 BOND = 1370.1145 ANGLE = 3719.7010 DIHED = 5392.8168 1-4 NB = 1804.7296 1-4 EEL = 24353.8326 VDWAALS = 29674.8478 EELEC = -311703.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 283385.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195523.5534 EKtot = 49954.9487 EPtot = -245478.5021 BOND = 1409.9149 ANGLE = 3747.0498 DIHED = 5392.3073 1-4 NB = 1786.3751 1-4 EEL = 24357.8735 VDWAALS = 29929.3844 EELEC = -312101.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 283386.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195523.7463 EKtot = 49922.5449 EPtot = -245446.2912 BOND = 1408.8578 ANGLE = 3719.7060 DIHED = 5441.4130 1-4 NB = 1810.1643 1-4 EEL = 24443.6841 VDWAALS = 29750.2486 EELEC = -312020.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 283387.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195523.6056 EKtot = 49850.1137 EPtot = -245373.7193 BOND = 1453.9830 ANGLE = 3720.3022 DIHED = 5377.4071 1-4 NB = 1776.3660 1-4 EEL = 24392.8062 VDWAALS = 30436.8560 EELEC = -312531.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 283388.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195523.7947 EKtot = 49959.5187 EPtot = -245483.3134 BOND = 1406.0613 ANGLE = 3683.3627 DIHED = 5429.0377 1-4 NB = 1798.7975 1-4 EEL = 24491.3027 VDWAALS = 30103.4669 EELEC = -312395.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 283389.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195522.9140 EKtot = 50050.0167 EPtot = -245572.9307 BOND = 1419.3719 ANGLE = 3761.9533 DIHED = 5421.0567 1-4 NB = 1802.0831 1-4 EEL = 24404.1310 VDWAALS = 29584.4196 EELEC = -311965.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 283390.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195523.7543 EKtot = 49853.0230 EPtot = -245376.7774 BOND = 1457.4025 ANGLE = 3741.6006 DIHED = 5390.8496 1-4 NB = 1762.7514 1-4 EEL = 24394.5014 VDWAALS = 30141.3618 EELEC = -312265.2447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 283391.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195522.7798 EKtot = 49954.2470 EPtot = -245477.0268 BOND = 1470.1602 ANGLE = 3676.9067 DIHED = 5415.1146 1-4 NB = 1750.4546 1-4 EEL = 24374.5690 VDWAALS = 30124.6902 EELEC = -312288.9221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 283392.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195523.3412 EKtot = 49870.0412 EPtot = -245393.3824 BOND = 1387.9245 ANGLE = 3708.8173 DIHED = 5379.1666 1-4 NB = 1781.4224 1-4 EEL = 24441.5705 VDWAALS = 29768.4478 EELEC = -311860.7314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 283393.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195523.4483 EKtot = 49939.0712 EPtot = -245462.5195 BOND = 1349.1379 ANGLE = 3727.4420 DIHED = 5418.7846 1-4 NB = 1794.8590 1-4 EEL = 24471.1659 VDWAALS = 29640.1487 EELEC = -311864.0575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 283394.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -195523.4776 EKtot = 50131.1268 EPtot = -245654.6043 BOND = 1424.2925 ANGLE = 3677.8848 DIHED = 5377.6779 1-4 NB = 1833.2681 1-4 EEL = 24492.6602 VDWAALS = 30100.3116 EELEC = -312560.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 283395.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195522.7696 EKtot = 49772.5215 EPtot = -245295.2911 BOND = 1405.5557 ANGLE = 3713.7456 DIHED = 5387.3222 1-4 NB = 1788.0186 1-4 EEL = 24433.0738 VDWAALS = 29860.3672 EELEC = -311883.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 283396.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195523.8514 EKtot = 49994.8073 EPtot = -245518.6587 BOND = 1444.5749 ANGLE = 3666.2973 DIHED = 5388.0096 1-4 NB = 1774.0243 1-4 EEL = 24316.2264 VDWAALS = 29935.1686 EELEC = -312042.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 283397.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195522.3187 EKtot = 50137.1786 EPtot = -245659.4973 BOND = 1398.0778 ANGLE = 3739.9829 DIHED = 5374.3390 1-4 NB = 1780.3530 1-4 EEL = 24377.1008 VDWAALS = 29930.1251 EELEC = -312259.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 283398.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195522.4184 EKtot = 49903.1359 EPtot = -245425.5544 BOND = 1396.2784 ANGLE = 3772.1806 DIHED = 5417.1099 1-4 NB = 1773.2390 1-4 EEL = 24408.0455 VDWAALS = 29947.2262 EELEC = -312139.6339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 283399.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195523.4111 EKtot = 49734.4403 EPtot = -245257.8514 BOND = 1408.3185 ANGLE = 3735.4114 DIHED = 5378.1041 1-4 NB = 1820.0838 1-4 EEL = 24466.9689 VDWAALS = 30049.8048 EELEC = -312116.5430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 283400.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195524.4617 EKtot = 49842.7406 EPtot = -245367.2023 BOND = 1394.1333 ANGLE = 3729.6218 DIHED = 5326.2293 1-4 NB = 1812.7822 1-4 EEL = 24412.8008 VDWAALS = 29847.7392 EELEC = -311890.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 283400.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195523.8515 EKtot = 49918.2694 EPtot = -245442.1209 BOND = 1401.4092 ANGLE = 3720.7711 DIHED = 5393.5318 1-4 NB = 1785.8680 1-4 EEL = 24397.7172 VDWAALS = 29866.4023 EELEC = -312007.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 283400.000 TEMP(K) = 0.84 PRESS = 0.0 Etot = 0.9146 EKtot = 138.5047 EPtot = 138.8027 BOND = 29.7620 ANGLE = 44.6483 DIHED = 24.2158 1-4 NB = 18.5776 1-4 EEL = 42.5741 VDWAALS = 245.7289 EELEC = 304.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 0.9648 Ewald error estimate: 0.5787E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 6856.04 33.54 | Nonbond 13071.31 63.94 | Bond 3.44 0.02 | Angle 32.65 0.16 | Dihedral 128.25 0.63 | Shake 114.75 0.56 | RunMD 235.14 1.15 | Other 1.08 0.01 | ------------------------------ | Total 20442.67 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 482.70 2.36 | Build List 572.82 2.80 | --------------------------------- | Total 1055.52 5.16 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7319.13 35.80 | Exclude Masked 162.38 0.79 | Other 773.31 3.78 | --------------------------------- | Total 8254.82 40.38 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 209.15 1.02 | Grid Charges 198.79 0.97 | Scalar Sum 964.08 4.72 | Gradient Sum 298.14 1.46 | FFT 2057.49 10.06 | --------------------------------- | Total 3727.64 18.23 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.39 0.13 | Image Reassign 6.45 0.03 | FFT Reassign 0.03 0.00 | ------------------------------------ | Total 32.87 0.16 | Master Setup CPU time: 0.69 seconds | Master NonSetup CPU time: 21526.93 seconds | Master Total CPU time: 21527.62 seconds 5.98 hours | Master Setup wall time: 0 seconds | Master NonSetup wall time: 21626 seconds | Master Total wall time: 21626 seconds 6.01 hours