------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 05/02/2009 at 11:47:51 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod289.out | INPCRD: 121_1XCK_chainA_apo_prod288.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod289.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod289.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 =284400.000 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) = 284401.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195523.3739 EKtot = 50002.3977 EPtot = -245525.7716 BOND = 1439.5739 ANGLE = 3663.6881 DIHED = 5321.9589 1-4 NB = 1800.7244 1-4 EEL = 24452.9927 VDWAALS = 29983.1584 EELEC = -312187.8681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 284402.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195523.2245 EKtot = 49907.8722 EPtot = -245431.0968 BOND = 1417.0104 ANGLE = 3764.6140 DIHED = 5338.7021 1-4 NB = 1727.5303 1-4 EEL = 24363.2271 VDWAALS = 29956.4066 EELEC = -311998.5873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 284403.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195523.6484 EKtot = 49844.3267 EPtot = -245367.9752 BOND = 1414.3752 ANGLE = 3758.4850 DIHED = 5423.4142 1-4 NB = 1802.0667 1-4 EEL = 24383.8627 VDWAALS = 30211.1754 EELEC = -312361.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 284404.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195521.9993 EKtot = 49991.4419 EPtot = -245513.4412 BOND = 1353.9494 ANGLE = 3760.2807 DIHED = 5386.0820 1-4 NB = 1783.8612 1-4 EEL = 24470.6028 VDWAALS = 29380.4018 EELEC = -311648.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 284405.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -195522.8876 EKtot = 50195.6704 EPtot = -245718.5580 BOND = 1423.6277 ANGLE = 3760.4248 DIHED = 5381.4261 1-4 NB = 1769.1100 1-4 EEL = 24448.8929 VDWAALS = 29642.9038 EELEC = -312144.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 284406.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195524.5820 EKtot = 50078.8692 EPtot = -245603.4513 BOND = 1429.2524 ANGLE = 3696.6107 DIHED = 5408.4439 1-4 NB = 1782.6347 1-4 EEL = 24377.8263 VDWAALS = 30024.6725 EELEC = -312322.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 284407.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195523.3737 EKtot = 49909.3974 EPtot = -245432.7712 BOND = 1420.5116 ANGLE = 3783.8906 DIHED = 5354.7098 1-4 NB = 1794.6141 1-4 EEL = 24378.9923 VDWAALS = 29965.6116 EELEC = -312131.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 284408.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195521.5478 EKtot = 49845.4433 EPtot = -245366.9911 BOND = 1423.4151 ANGLE = 3767.8460 DIHED = 5399.3806 1-4 NB = 1769.1966 1-4 EEL = 24406.2232 VDWAALS = 29691.0339 EELEC = -311824.0865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 284409.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195523.8202 EKtot = 49930.0889 EPtot = -245453.9091 BOND = 1435.9161 ANGLE = 3762.4561 DIHED = 5430.6329 1-4 NB = 1756.0790 1-4 EEL = 24345.0260 VDWAALS = 29798.5931 EELEC = -311982.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 284410.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -195521.5264 EKtot = 49526.7229 EPtot = -245048.2493 BOND = 1394.5038 ANGLE = 3692.0994 DIHED = 5386.9596 1-4 NB = 1849.9823 1-4 EEL = 24489.3677 VDWAALS = 29729.2490 EELEC = -311590.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 284411.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195522.6847 EKtot = 49926.1174 EPtot = -245448.8021 BOND = 1390.0982 ANGLE = 3799.7069 DIHED = 5386.6596 1-4 NB = 1786.8790 1-4 EEL = 24409.3834 VDWAALS = 29394.5445 EELEC = -311616.0737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 284412.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195523.4316 EKtot = 49883.2516 EPtot = -245406.6831 BOND = 1378.8503 ANGLE = 3739.7979 DIHED = 5426.6727 1-4 NB = 1798.0809 1-4 EEL = 24403.1309 VDWAALS = 30037.9962 EELEC = -312191.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 284413.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195523.5770 EKtot = 49863.7671 EPtot = -245387.3442 BOND = 1467.8539 ANGLE = 3668.3795 DIHED = 5386.4945 1-4 NB = 1760.5075 1-4 EEL = 24334.7550 VDWAALS = 29657.7511 EELEC = -311663.0858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 284414.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195521.8686 EKtot = 49715.1613 EPtot = -245237.0300 BOND = 1412.4026 ANGLE = 3781.8885 DIHED = 5374.7353 1-4 NB = 1812.7235 1-4 EEL = 24467.5981 VDWAALS = 29660.9429 EELEC = -311747.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 284415.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195524.3242 EKtot = 50038.3510 EPtot = -245562.6752 BOND = 1416.0043 ANGLE = 3663.9167 DIHED = 5416.4412 1-4 NB = 1770.4797 1-4 EEL = 24385.5887 VDWAALS = 29928.1634 EELEC = -312143.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 284416.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195522.5983 EKtot = 49940.7499 EPtot = -245463.3482 BOND = 1393.6928 ANGLE = 3740.9449 DIHED = 5393.3024 1-4 NB = 1764.8272 1-4 EEL = 24400.7501 VDWAALS = 29790.5205 EELEC = -311947.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 284417.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195523.7422 EKtot = 49945.7488 EPtot = -245469.4910 BOND = 1410.7405 ANGLE = 3750.7652 DIHED = 5393.1496 1-4 NB = 1780.1522 1-4 EEL = 24372.7250 VDWAALS = 29858.5218 EELEC = -312035.5452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 284418.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195522.7701 EKtot = 49974.6356 EPtot = -245497.4057 BOND = 1361.4715 ANGLE = 3723.3906 DIHED = 5414.9757 1-4 NB = 1817.2437 1-4 EEL = 24470.7034 VDWAALS = 30161.4628 EELEC = -312446.6534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 284419.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195521.8769 EKtot = 49912.7434 EPtot = -245434.6203 BOND = 1437.8879 ANGLE = 3702.7571 DIHED = 5413.5238 1-4 NB = 1766.3538 1-4 EEL = 24353.0887 VDWAALS = 29999.9699 EELEC = -312108.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 284420.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195523.7054 EKtot = 49965.4363 EPtot = -245489.1416 BOND = 1395.2914 ANGLE = 3694.5932 DIHED = 5418.0605 1-4 NB = 1788.1890 1-4 EEL = 24333.3900 VDWAALS = 30144.0744 EELEC = -312262.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 284421.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195522.6332 EKtot = 49839.8784 EPtot = -245362.5116 BOND = 1416.6682 ANGLE = 3725.6544 DIHED = 5368.6739 1-4 NB = 1767.1428 1-4 EEL = 24415.1237 VDWAALS = 29738.7416 EELEC = -311794.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 284422.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195522.1714 EKtot = 50014.3176 EPtot = -245536.4890 BOND = 1444.7734 ANGLE = 3770.1091 DIHED = 5334.3289 1-4 NB = 1764.5772 1-4 EEL = 24390.3274 VDWAALS = 29661.4358 EELEC = -311902.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 284423.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195522.4287 EKtot = 49949.6791 EPtot = -245472.1078 BOND = 1412.5767 ANGLE = 3758.2556 DIHED = 5362.7717 1-4 NB = 1749.0706 1-4 EEL = 24357.7382 VDWAALS = 29576.6175 EELEC = -311689.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 284424.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195522.0916 EKtot = 49771.1156 EPtot = -245293.2071 BOND = 1415.2307 ANGLE = 3709.6652 DIHED = 5441.2948 1-4 NB = 1788.1658 1-4 EEL = 24404.1817 VDWAALS = 29665.5622 EELEC = -311717.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 284425.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195522.2059 EKtot = 50030.4247 EPtot = -245552.6306 BOND = 1419.3893 ANGLE = 3667.2710 DIHED = 5373.9763 1-4 NB = 1760.3290 1-4 EEL = 24413.5278 VDWAALS = 30313.2195 EELEC = -312500.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 284426.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195521.6967 EKtot = 50018.1892 EPtot = -245539.8859 BOND = 1389.0572 ANGLE = 3699.9351 DIHED = 5323.6852 1-4 NB = 1783.2784 1-4 EEL = 24445.7436 VDWAALS = 29892.9485 EELEC = -312074.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 284427.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195523.4772 EKtot = 49962.4759 EPtot = -245485.9531 BOND = 1430.8319 ANGLE = 3675.5871 DIHED = 5365.7838 1-4 NB = 1773.5805 1-4 EEL = 24432.4873 VDWAALS = 29794.9439 EELEC = -311959.1676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 284428.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195523.1933 EKtot = 50047.1981 EPtot = -245570.3913 BOND = 1406.6155 ANGLE = 3742.7995 DIHED = 5366.5865 1-4 NB = 1762.0125 1-4 EEL = 24373.8526 VDWAALS = 29563.0592 EELEC = -311785.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 284429.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195523.1530 EKtot = 49934.7503 EPtot = -245457.9032 BOND = 1403.2589 ANGLE = 3672.1204 DIHED = 5390.1471 1-4 NB = 1796.9213 1-4 EEL = 24397.3512 VDWAALS = 29730.8023 EELEC = -311848.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 284430.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195521.8273 EKtot = 49764.6704 EPtot = -245286.4976 BOND = 1411.2205 ANGLE = 3699.6252 DIHED = 5412.1972 1-4 NB = 1761.5895 1-4 EEL = 24464.7547 VDWAALS = 29913.1337 EELEC = -311949.0185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 284431.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195521.7082 EKtot = 49925.9107 EPtot = -245447.6189 BOND = 1386.6338 ANGLE = 3655.4738 DIHED = 5388.4890 1-4 NB = 1784.6460 1-4 EEL = 24413.4460 VDWAALS = 29724.8261 EELEC = -311801.1335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 284432.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195522.2297 EKtot = 49898.4325 EPtot = -245420.6622 BOND = 1371.4574 ANGLE = 3711.3805 DIHED = 5378.7321 1-4 NB = 1761.2858 1-4 EEL = 24411.2027 VDWAALS = 29912.4910 EELEC = -311967.2117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 284433.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195521.5924 EKtot = 49962.8501 EPtot = -245484.4425 BOND = 1385.8306 ANGLE = 3706.7631 DIHED = 5425.9483 1-4 NB = 1764.6883 1-4 EEL = 24419.3346 VDWAALS = 29368.6581 EELEC = -311555.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 284434.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195520.7807 EKtot = 49879.7990 EPtot = -245400.5797 BOND = 1415.2097 ANGLE = 3690.0766 DIHED = 5395.8886 1-4 NB = 1782.5414 1-4 EEL = 24384.9378 VDWAALS = 29834.1763 EELEC = -311903.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 284435.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195522.6826 EKtot = 50018.7779 EPtot = -245541.4605 BOND = 1413.2131 ANGLE = 3687.3169 DIHED = 5413.3505 1-4 NB = 1779.2969 1-4 EEL = 24381.3040 VDWAALS = 29924.8701 EELEC = -312140.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 284436.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195521.3585 EKtot = 49944.3103 EPtot = -245465.6688 BOND = 1404.5116 ANGLE = 3679.3773 DIHED = 5391.1078 1-4 NB = 1782.1798 1-4 EEL = 24376.9569 VDWAALS = 29879.4076 EELEC = -311979.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 284437.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195521.6418 EKtot = 49823.0077 EPtot = -245344.6494 BOND = 1381.2555 ANGLE = 3653.5720 DIHED = 5403.5973 1-4 NB = 1744.8344 1-4 EEL = 24428.4837 VDWAALS = 29628.5832 EELEC = -311584.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 284438.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195522.3238 EKtot = 49818.2806 EPtot = -245340.6044 BOND = 1370.0049 ANGLE = 3628.5508 DIHED = 5384.4625 1-4 NB = 1768.7488 1-4 EEL = 24409.3122 VDWAALS = 30337.2571 EELEC = -312238.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 284439.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195519.6997 EKtot = 50060.3717 EPtot = -245580.0715 BOND = 1383.9439 ANGLE = 3712.7038 DIHED = 5412.0530 1-4 NB = 1768.7864 1-4 EEL = 24360.3477 VDWAALS = 29655.8909 EELEC = -311873.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 284440.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -195520.5106 EKtot = 49515.5557 EPtot = -245036.0663 BOND = 1365.2599 ANGLE = 3706.2413 DIHED = 5421.2504 1-4 NB = 1763.5833 1-4 EEL = 24415.1626 VDWAALS = 29416.0697 EELEC = -311123.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 284441.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195521.9066 EKtot = 49889.9819 EPtot = -245411.8886 BOND = 1406.9335 ANGLE = 3715.3900 DIHED = 5418.4581 1-4 NB = 1760.5861 1-4 EEL = 24425.4742 VDWAALS = 30151.8916 EELEC = -312290.6221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 284442.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195521.9148 EKtot = 49808.8721 EPtot = -245330.7870 BOND = 1336.3308 ANGLE = 3651.2425 DIHED = 5407.3265 1-4 NB = 1788.1746 1-4 EEL = 24433.5861 VDWAALS = 30170.5687 EELEC = -312118.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 284443.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195521.3926 EKtot = 49931.2855 EPtot = -245452.6781 BOND = 1403.0901 ANGLE = 3686.2336 DIHED = 5418.1839 1-4 NB = 1768.6421 1-4 EEL = 24356.7043 VDWAALS = 29680.1519 EELEC = -311765.6840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 284444.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195520.4848 EKtot = 49821.8641 EPtot = -245342.3490 BOND = 1384.8783 ANGLE = 3721.0938 DIHED = 5349.7487 1-4 NB = 1809.0067 1-4 EEL = 24503.9727 VDWAALS = 29705.4664 EELEC = -311816.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 284445.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195522.1577 EKtot = 49793.3009 EPtot = -245315.4586 BOND = 1368.4739 ANGLE = 3702.9530 DIHED = 5359.4587 1-4 NB = 1780.5791 1-4 EEL = 24458.6568 VDWAALS = 30067.7152 EELEC = -312053.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 284446.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195522.7634 EKtot = 49883.4762 EPtot = -245406.2396 BOND = 1394.3090 ANGLE = 3647.8713 DIHED = 5418.8136 1-4 NB = 1782.2639 1-4 EEL = 24448.5077 VDWAALS = 30213.1965 EELEC = -312311.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 284447.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195521.0063 EKtot = 49834.4159 EPtot = -245355.4223 BOND = 1408.1755 ANGLE = 3749.9273 DIHED = 5347.6941 1-4 NB = 1788.4194 1-4 EEL = 24375.6709 VDWAALS = 29559.8213 EELEC = -311585.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 284448.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -195521.8198 EKtot = 49590.8926 EPtot = -245112.7124 BOND = 1417.4087 ANGLE = 3708.8061 DIHED = 5388.0175 1-4 NB = 1789.3063 1-4 EEL = 24371.1035 VDWAALS = 29521.6700 EELEC = -311309.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 284449.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195522.4745 EKtot = 49868.5260 EPtot = -245391.0005 BOND = 1387.6409 ANGLE = 3725.0361 DIHED = 5358.2988 1-4 NB = 1770.6464 1-4 EEL = 24440.6398 VDWAALS = 30011.8560 EELEC = -312085.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 284450.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195522.2204 EKtot = 49991.4860 EPtot = -245513.7064 BOND = 1376.7816 ANGLE = 3768.8277 DIHED = 5346.3858 1-4 NB = 1746.5555 1-4 EEL = 24439.9626 VDWAALS = 29880.3078 EELEC = -312072.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 284451.000 TEMP(K) = 304.67 PRESS = 0.0 Etot = -195523.2405 EKtot = 50239.3653 EPtot = -245762.6058 BOND = 1394.1800 ANGLE = 3754.9088 DIHED = 5358.9102 1-4 NB = 1794.0051 1-4 EEL = 24473.1133 VDWAALS = 29782.6438 EELEC = -312320.3670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 284452.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195521.9762 EKtot = 49907.1151 EPtot = -245429.0913 BOND = 1403.0501 ANGLE = 3704.1855 DIHED = 5365.8838 1-4 NB = 1765.8342 1-4 EEL = 24330.3743 VDWAALS = 29800.0005 EELEC = -311798.4197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 284453.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195521.9970 EKtot = 49797.9131 EPtot = -245319.9101 BOND = 1364.4808 ANGLE = 3687.1832 DIHED = 5388.4221 1-4 NB = 1801.3898 1-4 EEL = 24466.8487 VDWAALS = 29734.0189 EELEC = -311762.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 284454.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195521.8222 EKtot = 49750.9023 EPtot = -245272.7245 BOND = 1375.2409 ANGLE = 3759.0322 DIHED = 5394.3620 1-4 NB = 1781.8775 1-4 EEL = 24402.6534 VDWAALS = 29970.8643 EELEC = -311956.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 284455.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195522.1087 EKtot = 49983.4296 EPtot = -245505.5383 BOND = 1385.9912 ANGLE = 3765.7326 DIHED = 5344.3394 1-4 NB = 1775.6179 1-4 EEL = 24518.0722 VDWAALS = 30121.3885 EELEC = -312416.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 284456.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195521.6207 EKtot = 49918.2186 EPtot = -245439.8393 BOND = 1410.9719 ANGLE = 3711.9324 DIHED = 5404.3398 1-4 NB = 1797.0302 1-4 EEL = 24438.7659 VDWAALS = 30178.2507 EELEC = -312381.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 284457.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195523.2343 EKtot = 50180.4367 EPtot = -245703.6709 BOND = 1372.1234 ANGLE = 3716.6739 DIHED = 5402.7006 1-4 NB = 1797.3013 1-4 EEL = 24472.4948 VDWAALS = 30052.2090 EELEC = -312517.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 284458.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195522.3404 EKtot = 50054.9157 EPtot = -245577.2561 BOND = 1374.5573 ANGLE = 3655.2549 DIHED = 5383.5629 1-4 NB = 1812.9671 1-4 EEL = 24489.1940 VDWAALS = 29684.3260 EELEC = -311977.1183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 284459.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195521.7613 EKtot = 50021.3719 EPtot = -245543.1332 BOND = 1380.1768 ANGLE = 3749.7309 DIHED = 5408.0192 1-4 NB = 1825.0667 1-4 EEL = 24449.6193 VDWAALS = 29772.4161 EELEC = -312128.1623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 284460.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -195521.4740 EKtot = 50118.4756 EPtot = -245639.9496 BOND = 1368.6158 ANGLE = 3750.5040 DIHED = 5383.6129 1-4 NB = 1775.5462 1-4 EEL = 24482.1113 VDWAALS = 29855.4312 EELEC = -312255.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 284461.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195522.9783 EKtot = 49859.6356 EPtot = -245382.6139 BOND = 1408.4624 ANGLE = 3765.9769 DIHED = 5424.5580 1-4 NB = 1802.0313 1-4 EEL = 24426.4882 VDWAALS = 30027.7071 EELEC = -312237.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 284462.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -195522.1748 EKtot = 50148.2492 EPtot = -245670.4241 BOND = 1414.8898 ANGLE = 3683.8236 DIHED = 5410.9605 1-4 NB = 1810.5754 1-4 EEL = 24414.6665 VDWAALS = 29654.8195 EELEC = -312060.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 284463.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195522.6862 EKtot = 50079.6163 EPtot = -245602.3024 BOND = 1416.7660 ANGLE = 3683.5505 DIHED = 5408.6361 1-4 NB = 1747.7043 1-4 EEL = 24367.2470 VDWAALS = 29930.0584 EELEC = -312156.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 284464.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195520.7934 EKtot = 49881.5789 EPtot = -245402.3723 BOND = 1407.5171 ANGLE = 3699.9375 DIHED = 5349.0534 1-4 NB = 1834.4718 1-4 EEL = 24490.0614 VDWAALS = 29748.7436 EELEC = -311932.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 284465.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195521.4257 EKtot = 49889.3506 EPtot = -245410.7763 BOND = 1441.4986 ANGLE = 3707.3395 DIHED = 5433.9956 1-4 NB = 1763.4988 1-4 EEL = 24351.3560 VDWAALS = 29953.3476 EELEC = -312061.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 284466.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195522.6419 EKtot = 49687.7432 EPtot = -245210.3851 BOND = 1431.2127 ANGLE = 3714.4045 DIHED = 5376.9163 1-4 NB = 1780.4676 1-4 EEL = 24400.9139 VDWAALS = 29784.6734 EELEC = -311698.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 284467.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195523.0721 EKtot = 49760.0067 EPtot = -245283.0788 BOND = 1434.2100 ANGLE = 3723.1501 DIHED = 5414.1887 1-4 NB = 1771.0542 1-4 EEL = 24384.2701 VDWAALS = 30063.4432 EELEC = -312073.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 284468.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195522.5291 EKtot = 49996.5525 EPtot = -245519.0816 BOND = 1412.3020 ANGLE = 3767.1473 DIHED = 5370.8440 1-4 NB = 1791.7720 1-4 EEL = 24448.8805 VDWAALS = 29623.7852 EELEC = -311933.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 284469.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195522.3771 EKtot = 49648.9480 EPtot = -245171.3251 BOND = 1448.2610 ANGLE = 3745.2636 DIHED = 5367.6079 1-4 NB = 1775.1942 1-4 EEL = 24463.8741 VDWAALS = 29676.5536 EELEC = -311648.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 284470.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195522.0244 EKtot = 49857.0886 EPtot = -245379.1130 BOND = 1427.0497 ANGLE = 3667.2088 DIHED = 5407.9598 1-4 NB = 1774.4668 1-4 EEL = 24426.1915 VDWAALS = 29834.6401 EELEC = -311916.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 284471.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195521.0404 EKtot = 49698.3417 EPtot = -245219.3820 BOND = 1424.1976 ANGLE = 3744.2699 DIHED = 5384.8759 1-4 NB = 1771.1407 1-4 EEL = 24401.8107 VDWAALS = 29718.0052 EELEC = -311663.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 284472.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195522.0581 EKtot = 49883.1938 EPtot = -245405.2519 BOND = 1425.3282 ANGLE = 3745.9792 DIHED = 5392.1121 1-4 NB = 1787.0069 1-4 EEL = 24387.5317 VDWAALS = 30226.9848 EELEC = -312370.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 284473.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195522.3320 EKtot = 49937.1178 EPtot = -245459.4499 BOND = 1360.4214 ANGLE = 3801.7524 DIHED = 5357.5416 1-4 NB = 1761.4684 1-4 EEL = 24375.4690 VDWAALS = 29782.1441 EELEC = -311898.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 284474.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195522.9936 EKtot = 50022.2314 EPtot = -245545.2251 BOND = 1397.1171 ANGLE = 3602.2949 DIHED = 5413.7390 1-4 NB = 1810.3476 1-4 EEL = 24458.3081 VDWAALS = 30016.4916 EELEC = -312243.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 284475.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195522.1378 EKtot = 49871.4604 EPtot = -245393.5982 BOND = 1386.8259 ANGLE = 3666.8880 DIHED = 5404.7599 1-4 NB = 1782.6716 1-4 EEL = 24444.5543 VDWAALS = 29880.2219 EELEC = -311959.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 284476.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195524.5266 EKtot = 50079.3751 EPtot = -245603.9017 BOND = 1339.8522 ANGLE = 3655.5492 DIHED = 5410.9013 1-4 NB = 1802.1152 1-4 EEL = 24464.0442 VDWAALS = 30439.1291 EELEC = -312715.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 284477.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195522.6075 EKtot = 49791.2413 EPtot = -245313.8488 BOND = 1344.2584 ANGLE = 3757.5325 DIHED = 5383.3198 1-4 NB = 1791.9302 1-4 EEL = 24442.4143 VDWAALS = 30140.1800 EELEC = -312173.4839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 284478.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195522.7861 EKtot = 49878.7363 EPtot = -245401.5224 BOND = 1392.0306 ANGLE = 3718.5138 DIHED = 5392.4818 1-4 NB = 1755.5928 1-4 EEL = 24447.9297 VDWAALS = 29834.0303 EELEC = -311942.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 284479.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195523.0053 EKtot = 50064.9887 EPtot = -245587.9940 BOND = 1407.5315 ANGLE = 3672.1582 DIHED = 5315.8885 1-4 NB = 1746.8718 1-4 EEL = 24447.1888 VDWAALS = 29587.0093 EELEC = -311764.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 284480.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195522.7452 EKtot = 49818.3526 EPtot = -245341.0978 BOND = 1384.6664 ANGLE = 3732.3182 DIHED = 5424.5179 1-4 NB = 1776.0240 1-4 EEL = 24388.8827 VDWAALS = 29698.0341 EELEC = -311745.5412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 284481.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195521.7691 EKtot = 50021.8862 EPtot = -245543.6554 BOND = 1402.9525 ANGLE = 3689.8835 DIHED = 5373.5431 1-4 NB = 1796.8575 1-4 EEL = 24481.2861 VDWAALS = 29940.6225 EELEC = -312228.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 284482.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195521.7078 EKtot = 50156.7621 EPtot = -245678.4699 BOND = 1401.9072 ANGLE = 3717.6067 DIHED = 5383.7046 1-4 NB = 1784.6752 1-4 EEL = 24375.4763 VDWAALS = 30324.9906 EELEC = -312666.8305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 284483.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195522.5528 EKtot = 49859.8832 EPtot = -245382.4361 BOND = 1393.6667 ANGLE = 3648.6067 DIHED = 5382.8328 1-4 NB = 1792.3218 1-4 EEL = 24469.2713 VDWAALS = 29495.5652 EELEC = -311564.7005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 284484.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195523.2440 EKtot = 49876.0065 EPtot = -245399.2505 BOND = 1389.4716 ANGLE = 3595.8120 DIHED = 5355.3778 1-4 NB = 1810.1969 1-4 EEL = 24452.9904 VDWAALS = 29949.2258 EELEC = -311952.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 284485.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195522.2405 EKtot = 50019.2845 EPtot = -245541.5250 BOND = 1338.7398 ANGLE = 3655.6080 DIHED = 5360.5089 1-4 NB = 1753.7106 1-4 EEL = 24422.6365 VDWAALS = 29739.1943 EELEC = -311811.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 284486.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195522.9296 EKtot = 49953.4300 EPtot = -245476.3596 BOND = 1329.3357 ANGLE = 3666.7853 DIHED = 5417.6459 1-4 NB = 1770.5845 1-4 EEL = 24468.5764 VDWAALS = 29795.3063 EELEC = -311924.5937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 284487.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195522.1662 EKtot = 49820.7737 EPtot = -245342.9398 BOND = 1400.6516 ANGLE = 3610.5617 DIHED = 5370.5988 1-4 NB = 1793.3830 1-4 EEL = 24420.3520 VDWAALS = 29684.1813 EELEC = -311622.6682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 284488.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195523.9007 EKtot = 49845.1119 EPtot = -245369.0125 BOND = 1400.5186 ANGLE = 3680.0885 DIHED = 5362.9015 1-4 NB = 1757.4621 1-4 EEL = 24384.2543 VDWAALS = 29741.4159 EELEC = -311695.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 284489.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195522.9916 EKtot = 49761.9808 EPtot = -245284.9724 BOND = 1376.0544 ANGLE = 3730.8174 DIHED = 5440.9310 1-4 NB = 1762.6152 1-4 EEL = 24275.6049 VDWAALS = 29484.0141 EELEC = -311355.0094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 284490.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195520.7127 EKtot = 49893.7593 EPtot = -245414.4720 BOND = 1432.5865 ANGLE = 3656.5649 DIHED = 5411.6496 1-4 NB = 1741.4892 1-4 EEL = 24298.4309 VDWAALS = 29751.9620 EELEC = -311707.1551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 284491.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195522.6051 EKtot = 49830.8656 EPtot = -245353.4708 BOND = 1390.2159 ANGLE = 3748.7951 DIHED = 5374.2060 1-4 NB = 1760.6179 1-4 EEL = 24380.6716 VDWAALS = 29801.7406 EELEC = -311809.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 284492.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195522.0568 EKtot = 50024.7774 EPtot = -245546.8342 BOND = 1341.1590 ANGLE = 3715.2404 DIHED = 5392.1656 1-4 NB = 1798.7197 1-4 EEL = 24424.3838 VDWAALS = 29481.2901 EELEC = -311699.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 284493.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195522.4786 EKtot = 49911.8332 EPtot = -245434.3118 BOND = 1321.6118 ANGLE = 3734.5269 DIHED = 5451.8995 1-4 NB = 1791.0327 1-4 EEL = 24501.1723 VDWAALS = 30044.0320 EELEC = -312278.5871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 284494.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195522.4796 EKtot = 50020.4793 EPtot = -245542.9589 BOND = 1462.1475 ANGLE = 3686.2691 DIHED = 5444.1169 1-4 NB = 1753.5489 1-4 EEL = 24416.5684 VDWAALS = 29879.2504 EELEC = -312184.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 284495.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195521.3117 EKtot = 49727.9521 EPtot = -245249.2638 BOND = 1397.0699 ANGLE = 3824.4967 DIHED = 5393.0502 1-4 NB = 1763.0295 1-4 EEL = 24366.5656 VDWAALS = 30110.1754 EELEC = -312103.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 284496.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195522.1432 EKtot = 49763.6299 EPtot = -245285.7731 BOND = 1432.1284 ANGLE = 3769.2935 DIHED = 5408.6349 1-4 NB = 1769.4306 1-4 EEL = 24384.4065 VDWAALS = 30175.3304 EELEC = -312224.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 284497.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195522.1407 EKtot = 49838.3829 EPtot = -245360.5236 BOND = 1449.4036 ANGLE = 3728.9758 DIHED = 5406.1573 1-4 NB = 1763.6907 1-4 EEL = 24411.7337 VDWAALS = 30079.2075 EELEC = -312199.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 284498.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195523.0486 EKtot = 49690.0304 EPtot = -245213.0790 BOND = 1413.0635 ANGLE = 3760.1341 DIHED = 5381.1030 1-4 NB = 1788.1295 1-4 EEL = 24402.7022 VDWAALS = 29737.7107 EELEC = -311695.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 284499.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195523.2774 EKtot = 50082.8920 EPtot = -245606.1694 BOND = 1387.8270 ANGLE = 3731.0568 DIHED = 5385.6172 1-4 NB = 1769.2797 1-4 EEL = 24433.2440 VDWAALS = 29811.1202 EELEC = -312124.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 284500.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195522.6145 EKtot = 49741.0638 EPtot = -245263.6782 BOND = 1386.9513 ANGLE = 3751.9118 DIHED = 5388.6625 1-4 NB = 1795.6427 1-4 EEL = 24453.8137 VDWAALS = 29581.3057 EELEC = -311621.9660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 284501.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -195523.7092 EKtot = 50208.6857 EPtot = -245732.3949 BOND = 1412.0266 ANGLE = 3753.9853 DIHED = 5360.7904 1-4 NB = 1785.5214 1-4 EEL = 24406.0567 VDWAALS = 30098.1045 EELEC = -312548.8797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 284502.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -195522.5069 EKtot = 50147.7691 EPtot = -245670.2760 BOND = 1366.8114 ANGLE = 3711.6024 DIHED = 5375.8688 1-4 NB = 1795.2012 1-4 EEL = 24443.9620 VDWAALS = 30206.8698 EELEC = -312570.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 284503.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195521.5936 EKtot = 49907.0088 EPtot = -245428.6024 BOND = 1463.3522 ANGLE = 3688.7984 DIHED = 5368.5672 1-4 NB = 1764.3924 1-4 EEL = 24330.5984 VDWAALS = 29873.2333 EELEC = -311917.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 284504.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -195521.5563 EKtot = 49560.2043 EPtot = -245081.7606 BOND = 1364.7351 ANGLE = 3774.6441 DIHED = 5401.1356 1-4 NB = 1777.1771 1-4 EEL = 24401.6985 VDWAALS = 29938.3419 EELEC = -311739.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 284505.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195522.4812 EKtot = 50043.5532 EPtot = -245566.0344 BOND = 1429.4117 ANGLE = 3694.4690 DIHED = 5399.7249 1-4 NB = 1784.0632 1-4 EEL = 24394.5279 VDWAALS = 29834.4093 EELEC = -312102.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 284506.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195520.9337 EKtot = 49963.9787 EPtot = -245484.9123 BOND = 1417.7932 ANGLE = 3766.3705 DIHED = 5402.8874 1-4 NB = 1780.0228 1-4 EEL = 24411.8927 VDWAALS = 29948.6090 EELEC = -312212.4879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 284507.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195521.4286 EKtot = 49817.1252 EPtot = -245338.5538 BOND = 1458.1436 ANGLE = 3719.9466 DIHED = 5368.4604 1-4 NB = 1728.8952 1-4 EEL = 24342.0120 VDWAALS = 30169.1481 EELEC = -312125.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 284508.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195523.8570 EKtot = 50084.5235 EPtot = -245608.3806 BOND = 1416.0035 ANGLE = 3709.3890 DIHED = 5398.5321 1-4 NB = 1794.0032 1-4 EEL = 24415.3610 VDWAALS = 30348.4539 EELEC = -312690.1234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 284509.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195522.2336 EKtot = 49867.7247 EPtot = -245389.9583 BOND = 1379.8496 ANGLE = 3749.1631 DIHED = 5350.9409 1-4 NB = 1765.8164 1-4 EEL = 24406.6638 VDWAALS = 29578.2598 EELEC = -311620.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 284510.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195522.2747 EKtot = 49827.5240 EPtot = -245349.7987 BOND = 1347.2558 ANGLE = 3801.0726 DIHED = 5398.6442 1-4 NB = 1786.8458 1-4 EEL = 24404.1540 VDWAALS = 29322.5965 EELEC = -311410.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 284511.000 TEMP(K) = 304.68 PRESS = 0.0 Etot = -195522.3330 EKtot = 50240.7029 EPtot = -245763.0359 BOND = 1391.0646 ANGLE = 3730.6197 DIHED = 5424.8329 1-4 NB = 1783.2063 1-4 EEL = 24407.4210 VDWAALS = 30216.2167 EELEC = -312716.3972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 284512.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195522.5408 EKtot = 49742.6194 EPtot = -245265.1602 BOND = 1441.3804 ANGLE = 3722.2146 DIHED = 5424.2376 1-4 NB = 1787.9762 1-4 EEL = 24484.9032 VDWAALS = 29936.4081 EELEC = -312062.2802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 284513.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195522.7951 EKtot = 49828.2276 EPtot = -245351.0227 BOND = 1379.5866 ANGLE = 3684.2171 DIHED = 5410.0500 1-4 NB = 1812.5517 1-4 EEL = 24469.0265 VDWAALS = 30029.1623 EELEC = -312135.6170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 284514.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195523.7429 EKtot = 50071.4661 EPtot = -245595.2090 BOND = 1375.6587 ANGLE = 3704.7547 DIHED = 5388.0895 1-4 NB = 1791.2306 1-4 EEL = 24415.6305 VDWAALS = 29956.8083 EELEC = -312227.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 284515.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195521.8168 EKtot = 49851.4838 EPtot = -245373.3006 BOND = 1378.2570 ANGLE = 3770.4352 DIHED = 5382.7856 1-4 NB = 1804.1468 1-4 EEL = 24489.4678 VDWAALS = 30110.1769 EELEC = -312308.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 284516.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195522.6572 EKtot = 50079.3723 EPtot = -245602.0295 BOND = 1416.2374 ANGLE = 3689.1076 DIHED = 5411.9610 1-4 NB = 1778.3614 1-4 EEL = 24420.9589 VDWAALS = 30365.3452 EELEC = -312684.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 284517.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195521.9844 EKtot = 49833.4318 EPtot = -245355.4162 BOND = 1427.8361 ANGLE = 3686.4783 DIHED = 5381.1304 1-4 NB = 1807.2916 1-4 EEL = 24372.4613 VDWAALS = 30218.4127 EELEC = -312249.0265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 284518.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195522.6566 EKtot = 49923.3353 EPtot = -245445.9920 BOND = 1366.8955 ANGLE = 3693.3475 DIHED = 5366.9836 1-4 NB = 1806.1896 1-4 EEL = 24402.8560 VDWAALS = 29930.4958 EELEC = -312012.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 284519.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195522.1640 EKtot = 49981.9771 EPtot = -245504.1411 BOND = 1436.0696 ANGLE = 3706.0117 DIHED = 5373.0612 1-4 NB = 1818.1242 1-4 EEL = 24360.7796 VDWAALS = 29809.2855 EELEC = -312007.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 284520.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195520.5413 EKtot = 49821.4922 EPtot = -245342.0335 BOND = 1400.8612 ANGLE = 3686.2317 DIHED = 5388.9358 1-4 NB = 1818.0803 1-4 EEL = 24486.9084 VDWAALS = 29322.3628 EELEC = -311445.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 284521.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195521.9188 EKtot = 49940.4840 EPtot = -245462.4028 BOND = 1410.3226 ANGLE = 3714.7342 DIHED = 5393.1437 1-4 NB = 1787.2868 1-4 EEL = 24448.7155 VDWAALS = 29976.2657 EELEC = -312192.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 284522.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195522.0979 EKtot = 49935.5514 EPtot = -245457.6493 BOND = 1399.1500 ANGLE = 3709.7562 DIHED = 5382.1514 1-4 NB = 1799.3366 1-4 EEL = 24412.9056 VDWAALS = 30402.1519 EELEC = -312563.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 284523.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195521.5563 EKtot = 49791.8056 EPtot = -245313.3619 BOND = 1410.3952 ANGLE = 3648.1988 DIHED = 5332.6019 1-4 NB = 1778.6202 1-4 EEL = 24420.7643 VDWAALS = 29846.2330 EELEC = -311750.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 284524.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195522.1302 EKtot = 49779.9902 EPtot = -245302.1204 BOND = 1426.0255 ANGLE = 3643.3681 DIHED = 5357.8720 1-4 NB = 1785.1084 1-4 EEL = 24436.5877 VDWAALS = 29690.5604 EELEC = -311641.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 284525.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195521.7116 EKtot = 50102.8668 EPtot = -245624.5784 BOND = 1465.4725 ANGLE = 3680.0332 DIHED = 5406.2708 1-4 NB = 1809.1935 1-4 EEL = 24421.5519 VDWAALS = 29961.3902 EELEC = -312368.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 284526.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195521.3406 EKtot = 49714.6525 EPtot = -245235.9931 BOND = 1390.5509 ANGLE = 3773.7978 DIHED = 5383.9820 1-4 NB = 1777.4390 1-4 EEL = 24459.8494 VDWAALS = 30030.8639 EELEC = -312052.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 284527.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195520.9717 EKtot = 49833.9704 EPtot = -245354.9421 BOND = 1391.3888 ANGLE = 3747.7736 DIHED = 5392.1196 1-4 NB = 1798.7478 1-4 EEL = 24359.6140 VDWAALS = 29721.3201 EELEC = -311765.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 284528.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195520.3837 EKtot = 49868.0634 EPtot = -245388.4471 BOND = 1428.4626 ANGLE = 3714.8740 DIHED = 5355.0344 1-4 NB = 1839.8320 1-4 EEL = 24464.7632 VDWAALS = 30081.5247 EELEC = -312272.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 284529.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195521.2058 EKtot = 49963.1717 EPtot = -245484.3775 BOND = 1395.7397 ANGLE = 3759.8816 DIHED = 5409.7216 1-4 NB = 1798.1293 1-4 EEL = 24403.1042 VDWAALS = 29831.3048 EELEC = -312082.2587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 284530.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195523.5948 EKtot = 50134.2681 EPtot = -245657.8629 BOND = 1405.4128 ANGLE = 3650.5592 DIHED = 5369.5479 1-4 NB = 1809.4705 1-4 EEL = 24467.5885 VDWAALS = 29862.4546 EELEC = -312222.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 284531.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195522.6520 EKtot = 49823.2285 EPtot = -245345.8805 BOND = 1395.4079 ANGLE = 3758.9480 DIHED = 5355.0713 1-4 NB = 1760.3383 1-4 EEL = 24418.6801 VDWAALS = 29856.2082 EELEC = -311890.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 284532.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195522.5891 EKtot = 49996.1751 EPtot = -245518.7642 BOND = 1383.3302 ANGLE = 3735.6551 DIHED = 5373.7826 1-4 NB = 1796.7422 1-4 EEL = 24365.2729 VDWAALS = 29430.2927 EELEC = -311603.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 284533.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195522.6150 EKtot = 49970.4042 EPtot = -245493.0192 BOND = 1405.3128 ANGLE = 3773.2187 DIHED = 5382.6142 1-4 NB = 1772.8148 1-4 EEL = 24343.4255 VDWAALS = 30327.0322 EELEC = -312497.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 284534.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195521.9927 EKtot = 49967.6429 EPtot = -245489.6356 BOND = 1485.4074 ANGLE = 3810.1276 DIHED = 5388.9577 1-4 NB = 1746.6208 1-4 EEL = 24335.9511 VDWAALS = 29404.6563 EELEC = -311661.3564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 284535.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195521.9274 EKtot = 49773.2528 EPtot = -245295.1802 BOND = 1440.2629 ANGLE = 3743.1176 DIHED = 5421.0599 1-4 NB = 1762.2583 1-4 EEL = 24376.7364 VDWAALS = 29406.7763 EELEC = -311445.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 284536.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195521.1191 EKtot = 49815.7409 EPtot = -245336.8600 BOND = 1409.7572 ANGLE = 3766.1122 DIHED = 5412.6120 1-4 NB = 1760.7791 1-4 EEL = 24414.5473 VDWAALS = 29696.0168 EELEC = -311796.6846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 284537.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195522.4384 EKtot = 49803.2977 EPtot = -245325.7361 BOND = 1388.7463 ANGLE = 3736.4374 DIHED = 5439.9448 1-4 NB = 1811.7503 1-4 EEL = 24474.3343 VDWAALS = 29383.9045 EELEC = -311560.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 284538.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195521.8182 EKtot = 49716.5514 EPtot = -245238.3696 BOND = 1400.3783 ANGLE = 3720.1074 DIHED = 5376.6314 1-4 NB = 1792.5699 1-4 EEL = 24403.1483 VDWAALS = 29810.1239 EELEC = -311741.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 284539.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195521.6304 EKtot = 49884.4539 EPtot = -245406.0843 BOND = 1371.1992 ANGLE = 3808.7178 DIHED = 5406.1095 1-4 NB = 1777.5212 1-4 EEL = 24414.5193 VDWAALS = 30171.3362 EELEC = -312355.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 284540.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195520.8990 EKtot = 49776.3597 EPtot = -245297.2587 BOND = 1435.4522 ANGLE = 3744.7289 DIHED = 5421.0949 1-4 NB = 1771.3357 1-4 EEL = 24385.4841 VDWAALS = 29454.5995 EELEC = -311509.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 284541.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195522.1984 EKtot = 49849.6153 EPtot = -245371.8136 BOND = 1395.6758 ANGLE = 3823.0198 DIHED = 5450.3050 1-4 NB = 1806.2212 1-4 EEL = 24358.5230 VDWAALS = 29838.6350 EELEC = -312044.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 284542.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195521.4980 EKtot = 49773.4498 EPtot = -245294.9478 BOND = 1406.0761 ANGLE = 3803.4016 DIHED = 5383.2536 1-4 NB = 1765.1336 1-4 EEL = 24321.1739 VDWAALS = 29903.2712 EELEC = -311877.2576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 284543.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195522.7432 EKtot = 49876.8879 EPtot = -245399.6310 BOND = 1450.9766 ANGLE = 3749.9461 DIHED = 5382.8973 1-4 NB = 1769.7303 1-4 EEL = 24397.4075 VDWAALS = 30105.1180 EELEC = -312255.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 284544.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195521.2825 EKtot = 50008.4996 EPtot = -245529.7821 BOND = 1453.7172 ANGLE = 3751.9185 DIHED = 5369.8921 1-4 NB = 1786.2729 1-4 EEL = 24416.6735 VDWAALS = 29721.2358 EELEC = -312029.4921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 284545.000 TEMP(K) = 304.96 PRESS = 0.0 Etot = -195523.7347 EKtot = 50287.0955 EPtot = -245810.8301 BOND = 1379.0455 ANGLE = 3796.4973 DIHED = 5387.9108 1-4 NB = 1802.5364 1-4 EEL = 24444.9461 VDWAALS = 30163.9020 EELEC = -312785.6683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 284546.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195523.3013 EKtot = 49868.0817 EPtot = -245391.3830 BOND = 1436.8836 ANGLE = 3690.9394 DIHED = 5373.3200 1-4 NB = 1785.5915 1-4 EEL = 24449.6145 VDWAALS = 29892.0730 EELEC = -312019.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 284547.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195522.0255 EKtot = 49920.0404 EPtot = -245442.0658 BOND = 1396.9375 ANGLE = 3717.9323 DIHED = 5387.0529 1-4 NB = 1785.4711 1-4 EEL = 24365.9296 VDWAALS = 29910.6098 EELEC = -312005.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 284548.000 TEMP(K) = 304.52 PRESS = 0.0 Etot = -195521.8415 EKtot = 50213.6485 EPtot = -245735.4899 BOND = 1422.7867 ANGLE = 3718.1041 DIHED = 5375.6522 1-4 NB = 1759.6993 1-4 EEL = 24429.1803 VDWAALS = 30053.7151 EELEC = -312494.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 284549.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195522.9073 EKtot = 49898.2782 EPtot = -245421.1855 BOND = 1456.6122 ANGLE = 3729.5245 DIHED = 5382.6800 1-4 NB = 1747.1062 1-4 EEL = 24422.3957 VDWAALS = 29844.2159 EELEC = -312003.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 284550.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195524.2664 EKtot = 49902.7151 EPtot = -245426.9814 BOND = 1354.8038 ANGLE = 3737.0679 DIHED = 5366.9076 1-4 NB = 1782.6711 1-4 EEL = 24374.7041 VDWAALS = 29958.3164 EELEC = -312001.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 284551.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195522.6576 EKtot = 49893.9339 EPtot = -245416.5915 BOND = 1429.2832 ANGLE = 3719.6073 DIHED = 5399.7488 1-4 NB = 1750.4975 1-4 EEL = 24382.6893 VDWAALS = 29821.5998 EELEC = -311920.0175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 284552.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -195522.1654 EKtot = 50145.6393 EPtot = -245667.8047 BOND = 1369.4694 ANGLE = 3779.4375 DIHED = 5384.8506 1-4 NB = 1777.0214 1-4 EEL = 24302.9754 VDWAALS = 29816.8298 EELEC = -312098.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 284553.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195523.1744 EKtot = 50023.5555 EPtot = -245546.7298 BOND = 1400.2645 ANGLE = 3746.2294 DIHED = 5383.8498 1-4 NB = 1789.5256 1-4 EEL = 24400.9044 VDWAALS = 30140.9007 EELEC = -312408.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 284554.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195523.7195 EKtot = 49963.8184 EPtot = -245487.5379 BOND = 1377.7972 ANGLE = 3707.2202 DIHED = 5365.6853 1-4 NB = 1771.9670 1-4 EEL = 24397.9922 VDWAALS = 29447.9199 EELEC = -311556.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 284555.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195523.3834 EKtot = 50075.2101 EPtot = -245598.5934 BOND = 1356.8678 ANGLE = 3702.8343 DIHED = 5382.0293 1-4 NB = 1796.8139 1-4 EEL = 24354.2068 VDWAALS = 30246.8439 EELEC = -312438.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 284556.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195522.6198 EKtot = 49775.4198 EPtot = -245298.0396 BOND = 1429.1989 ANGLE = 3743.4592 DIHED = 5367.0737 1-4 NB = 1779.4487 1-4 EEL = 24336.2024 VDWAALS = 30223.0459 EELEC = -312176.4683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 284557.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -195522.3262 EKtot = 50158.1580 EPtot = -245680.4841 BOND = 1455.0548 ANGLE = 3714.0860 DIHED = 5354.2061 1-4 NB = 1785.3335 1-4 EEL = 24420.7037 VDWAALS = 29773.5428 EELEC = -312183.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 284558.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195523.5267 EKtot = 49810.6571 EPtot = -245334.1839 BOND = 1412.1817 ANGLE = 3752.9387 DIHED = 5397.9092 1-4 NB = 1783.7064 1-4 EEL = 24418.0789 VDWAALS = 29611.7331 EELEC = -311710.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 284559.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195525.5398 EKtot = 50135.0186 EPtot = -245660.5585 BOND = 1346.7415 ANGLE = 3646.3683 DIHED = 5387.4540 1-4 NB = 1797.7216 1-4 EEL = 24434.0264 VDWAALS = 29749.9381 EELEC = -312022.8083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 284560.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195522.3064 EKtot = 50070.5744 EPtot = -245592.8808 BOND = 1391.3926 ANGLE = 3702.9867 DIHED = 5426.7082 1-4 NB = 1790.3297 1-4 EEL = 24436.6119 VDWAALS = 29672.5945 EELEC = -312013.5044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 284561.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195522.1711 EKtot = 49835.6496 EPtot = -245357.8206 BOND = 1428.5086 ANGLE = 3718.8080 DIHED = 5401.2404 1-4 NB = 1752.7355 1-4 EEL = 24352.1712 VDWAALS = 29684.9669 EELEC = -311696.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 284562.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195524.8860 EKtot = 50056.6218 EPtot = -245581.5078 BOND = 1339.3109 ANGLE = 3719.2445 DIHED = 5321.4293 1-4 NB = 1799.8811 1-4 EEL = 24436.8798 VDWAALS = 29741.7922 EELEC = -311940.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 284563.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195524.3510 EKtot = 49920.5570 EPtot = -245444.9080 BOND = 1406.3404 ANGLE = 3682.4340 DIHED = 5384.5239 1-4 NB = 1762.1399 1-4 EEL = 24432.1302 VDWAALS = 29865.2099 EELEC = -311977.6861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 284564.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195521.8370 EKtot = 49754.1654 EPtot = -245276.0024 BOND = 1432.0539 ANGLE = 3739.3535 DIHED = 5390.2187 1-4 NB = 1763.7448 1-4 EEL = 24358.9790 VDWAALS = 29828.7013 EELEC = -311789.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 284565.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195522.1188 EKtot = 49845.2800 EPtot = -245367.3988 BOND = 1443.5787 ANGLE = 3720.9552 DIHED = 5377.1944 1-4 NB = 1817.6223 1-4 EEL = 24421.0699 VDWAALS = 29541.3953 EELEC = -311689.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 284566.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -195521.8918 EKtot = 50157.8027 EPtot = -245679.6944 BOND = 1399.2261 ANGLE = 3710.7823 DIHED = 5406.3284 1-4 NB = 1779.5681 1-4 EEL = 24432.7187 VDWAALS = 29798.4879 EELEC = -312206.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 284567.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195522.7605 EKtot = 49840.3426 EPtot = -245363.1031 BOND = 1385.3898 ANGLE = 3731.5514 DIHED = 5416.7536 1-4 NB = 1764.6528 1-4 EEL = 24451.0712 VDWAALS = 29851.8562 EELEC = -311964.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 284568.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -195521.5590 EKtot = 49620.7833 EPtot = -245142.3422 BOND = 1429.3050 ANGLE = 3698.4435 DIHED = 5392.9487 1-4 NB = 1784.9180 1-4 EEL = 24413.4515 VDWAALS = 29957.0940 EELEC = -311818.5029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 284569.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195523.2643 EKtot = 50137.9351 EPtot = -245661.1994 BOND = 1402.4972 ANGLE = 3671.0232 DIHED = 5352.2003 1-4 NB = 1751.9249 1-4 EEL = 24399.7158 VDWAALS = 29877.4830 EELEC = -312116.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 284570.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195523.0920 EKtot = 50164.8607 EPtot = -245687.9528 BOND = 1322.3143 ANGLE = 3703.2184 DIHED = 5382.1072 1-4 NB = 1786.3578 1-4 EEL = 24447.1957 VDWAALS = 29743.4599 EELEC = -312072.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 284571.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195522.7714 EKtot = 50087.9316 EPtot = -245610.7031 BOND = 1350.9721 ANGLE = 3661.4864 DIHED = 5331.5805 1-4 NB = 1775.5308 1-4 EEL = 24457.4140 VDWAALS = 29868.2629 EELEC = -312055.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 284572.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195523.1908 EKtot = 49866.1701 EPtot = -245389.3609 BOND = 1345.4627 ANGLE = 3717.1561 DIHED = 5374.9271 1-4 NB = 1773.9074 1-4 EEL = 24427.7526 VDWAALS = 30293.3713 EELEC = -312321.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 284573.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195522.7865 EKtot = 50031.0795 EPtot = -245553.8660 BOND = 1382.6574 ANGLE = 3591.9329 DIHED = 5405.8599 1-4 NB = 1784.7161 1-4 EEL = 24481.0272 VDWAALS = 29380.7453 EELEC = -311580.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 284574.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195522.6712 EKtot = 49820.4653 EPtot = -245343.1365 BOND = 1356.0307 ANGLE = 3683.7163 DIHED = 5389.5284 1-4 NB = 1782.7259 1-4 EEL = 24402.8238 VDWAALS = 29795.9460 EELEC = -311753.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 284575.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195521.5777 EKtot = 49849.8328 EPtot = -245371.4106 BOND = 1378.3237 ANGLE = 3638.8983 DIHED = 5398.1992 1-4 NB = 1789.7276 1-4 EEL = 24437.3289 VDWAALS = 29905.2753 EELEC = -311919.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 284576.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195522.3367 EKtot = 49948.7886 EPtot = -245471.1253 BOND = 1371.1700 ANGLE = 3695.5232 DIHED = 5316.9300 1-4 NB = 1754.9983 1-4 EEL = 24431.2069 VDWAALS = 29712.5319 EELEC = -311753.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 284577.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195523.4015 EKtot = 50039.7183 EPtot = -245563.1199 BOND = 1440.6869 ANGLE = 3689.2775 DIHED = 5344.0622 1-4 NB = 1762.3345 1-4 EEL = 24435.0790 VDWAALS = 30398.0112 EELEC = -312632.5712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 284578.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195521.9668 EKtot = 49712.4219 EPtot = -245234.3887 BOND = 1381.9792 ANGLE = 3701.5393 DIHED = 5405.5715 1-4 NB = 1765.8644 1-4 EEL = 24423.1342 VDWAALS = 29624.9474 EELEC = -311537.4247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 284579.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195521.3534 EKtot = 49856.0955 EPtot = -245377.4488 BOND = 1409.5760 ANGLE = 3681.8467 DIHED = 5328.9317 1-4 NB = 1771.5015 1-4 EEL = 24444.9678 VDWAALS = 30030.0695 EELEC = -312044.3421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 284580.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195521.7048 EKtot = 50083.7564 EPtot = -245605.4613 BOND = 1386.2294 ANGLE = 3622.7633 DIHED = 5354.8979 1-4 NB = 1810.8859 1-4 EEL = 24489.3752 VDWAALS = 29962.2125 EELEC = -312231.8255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 284581.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195521.2151 EKtot = 49770.0443 EPtot = -245291.2595 BOND = 1371.3901 ANGLE = 3742.2284 DIHED = 5373.7675 1-4 NB = 1816.9845 1-4 EEL = 24402.3785 VDWAALS = 29892.5811 EELEC = -311890.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 284582.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195523.4502 EKtot = 50058.5189 EPtot = -245581.9692 BOND = 1400.7217 ANGLE = 3731.1487 DIHED = 5381.9110 1-4 NB = 1813.2618 1-4 EEL = 24463.2839 VDWAALS = 29877.6369 EELEC = -312249.9333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 284583.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195522.8082 EKtot = 49971.2001 EPtot = -245494.0083 BOND = 1347.7268 ANGLE = 3673.8151 DIHED = 5386.4963 1-4 NB = 1806.9939 1-4 EEL = 24500.8973 VDWAALS = 29887.7957 EELEC = -312097.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 284584.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195521.1050 EKtot = 49771.1555 EPtot = -245292.2605 BOND = 1426.4611 ANGLE = 3727.8562 DIHED = 5368.9392 1-4 NB = 1780.8487 1-4 EEL = 24415.9828 VDWAALS = 29793.0569 EELEC = -311805.4052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 284585.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -195523.4716 EKtot = 50208.9292 EPtot = -245732.4008 BOND = 1351.6645 ANGLE = 3700.6228 DIHED = 5401.9189 1-4 NB = 1795.7838 1-4 EEL = 24412.6370 VDWAALS = 30184.5886 EELEC = -312579.6163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 284586.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195522.8025 EKtot = 50030.7323 EPtot = -245553.5349 BOND = 1356.0339 ANGLE = 3717.7168 DIHED = 5433.6553 1-4 NB = 1805.2860 1-4 EEL = 24460.9783 VDWAALS = 30491.5931 EELEC = -312818.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 284587.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195520.7638 EKtot = 49834.2152 EPtot = -245354.9790 BOND = 1443.7819 ANGLE = 3688.9274 DIHED = 5387.6812 1-4 NB = 1753.2627 1-4 EEL = 24416.9974 VDWAALS = 29976.8738 EELEC = -312022.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 284588.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195521.9350 EKtot = 49883.6323 EPtot = -245405.5673 BOND = 1341.6915 ANGLE = 3744.7721 DIHED = 5376.8846 1-4 NB = 1778.2273 1-4 EEL = 24447.3621 VDWAALS = 29878.1917 EELEC = -311972.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 284589.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195523.1781 EKtot = 49918.6948 EPtot = -245441.8729 BOND = 1407.1620 ANGLE = 3698.9681 DIHED = 5378.2586 1-4 NB = 1807.3087 1-4 EEL = 24468.3102 VDWAALS = 29568.4414 EELEC = -311770.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 284590.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195522.6895 EKtot = 49980.5322 EPtot = -245503.2217 BOND = 1368.7054 ANGLE = 3690.3752 DIHED = 5411.1795 1-4 NB = 1802.0735 1-4 EEL = 24400.5002 VDWAALS = 29728.4471 EELEC = -311904.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 284591.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195522.6077 EKtot = 50017.8315 EPtot = -245540.4392 BOND = 1404.5289 ANGLE = 3613.9197 DIHED = 5357.1329 1-4 NB = 1787.9526 1-4 EEL = 24454.8499 VDWAALS = 29603.2938 EELEC = -311762.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 284592.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195522.3405 EKtot = 49998.8150 EPtot = -245521.1555 BOND = 1430.6690 ANGLE = 3600.4094 DIHED = 5366.1997 1-4 NB = 1781.2098 1-4 EEL = 24453.5127 VDWAALS = 29786.0018 EELEC = -311939.1580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 284593.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195523.3701 EKtot = 49995.6691 EPtot = -245519.0393 BOND = 1383.8720 ANGLE = 3717.6404 DIHED = 5334.9754 1-4 NB = 1799.2567 1-4 EEL = 24404.0187 VDWAALS = 30124.1449 EELEC = -312282.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 284594.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195522.9529 EKtot = 49853.5318 EPtot = -245376.4847 BOND = 1388.5588 ANGLE = 3701.6674 DIHED = 5373.1612 1-4 NB = 1789.9643 1-4 EEL = 24456.6727 VDWAALS = 30038.4587 EELEC = -312124.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 284595.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195523.5859 EKtot = 50116.8561 EPtot = -245640.4420 BOND = 1377.6673 ANGLE = 3755.5529 DIHED = 5397.6918 1-4 NB = 1749.7991 1-4 EEL = 24418.2062 VDWAALS = 30263.6581 EELEC = -312603.0173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 284596.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195522.6630 EKtot = 50156.6690 EPtot = -245679.3319 BOND = 1363.2515 ANGLE = 3660.2654 DIHED = 5396.9446 1-4 NB = 1772.0724 1-4 EEL = 24398.3599 VDWAALS = 29914.8850 EELEC = -312185.1107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 284597.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195521.6106 EKtot = 50058.5097 EPtot = -245580.1202 BOND = 1423.8859 ANGLE = 3796.5168 DIHED = 5355.0290 1-4 NB = 1803.0370 1-4 EEL = 24389.3651 VDWAALS = 29983.9827 EELEC = -312331.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 284598.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195521.8784 EKtot = 49891.2249 EPtot = -245413.1033 BOND = 1402.0049 ANGLE = 3687.4252 DIHED = 5397.0721 1-4 NB = 1788.6183 1-4 EEL = 24448.7358 VDWAALS = 29943.6033 EELEC = -312080.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 284599.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195522.9866 EKtot = 49641.1334 EPtot = -245164.1200 BOND = 1413.2267 ANGLE = 3695.5216 DIHED = 5450.0402 1-4 NB = 1768.6150 1-4 EEL = 24367.7422 VDWAALS = 29756.5144 EELEC = -311615.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 284600.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195522.1210 EKtot = 49965.2441 EPtot = -245487.3651 BOND = 1429.4216 ANGLE = 3735.3899 DIHED = 5368.4609 1-4 NB = 1781.2717 1-4 EEL = 24336.5578 VDWAALS = 29808.7757 EELEC = -311947.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 284601.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195521.9157 EKtot = 49906.3235 EPtot = -245428.2393 BOND = 1445.6926 ANGLE = 3667.3230 DIHED = 5392.8668 1-4 NB = 1799.5042 1-4 EEL = 24448.8125 VDWAALS = 30111.8118 EELEC = -312294.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 284602.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195521.1433 EKtot = 49744.1939 EPtot = -245265.3372 BOND = 1430.0617 ANGLE = 3726.6921 DIHED = 5428.6334 1-4 NB = 1769.5011 1-4 EEL = 24391.3812 VDWAALS = 29621.1357 EELEC = -311632.7425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 284603.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195522.3017 EKtot = 49967.4309 EPtot = -245489.7326 BOND = 1399.0163 ANGLE = 3695.0622 DIHED = 5377.2338 1-4 NB = 1800.8816 1-4 EEL = 24385.5242 VDWAALS = 29731.1496 EELEC = -311878.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 284604.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195523.2324 EKtot = 50062.9305 EPtot = -245586.1629 BOND = 1365.0504 ANGLE = 3677.1908 DIHED = 5389.7949 1-4 NB = 1820.1525 1-4 EEL = 24489.6475 VDWAALS = 29811.7070 EELEC = -312139.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 284605.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195522.5929 EKtot = 49736.3986 EPtot = -245258.9915 BOND = 1368.3817 ANGLE = 3691.9529 DIHED = 5394.9517 1-4 NB = 1767.3380 1-4 EEL = 24348.3081 VDWAALS = 29521.1862 EELEC = -311351.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 284606.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195521.7139 EKtot = 50007.0767 EPtot = -245528.7906 BOND = 1368.6133 ANGLE = 3730.0656 DIHED = 5405.9038 1-4 NB = 1801.1682 1-4 EEL = 24423.0376 VDWAALS = 29648.0680 EELEC = -311905.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 284607.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195522.4323 EKtot = 49711.8136 EPtot = -245234.2459 BOND = 1423.5415 ANGLE = 3758.2202 DIHED = 5385.0815 1-4 NB = 1786.4241 1-4 EEL = 24473.1127 VDWAALS = 30076.5804 EELEC = -312137.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 284608.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195522.2329 EKtot = 49908.9007 EPtot = -245431.1336 BOND = 1412.1456 ANGLE = 3678.6892 DIHED = 5388.0918 1-4 NB = 1797.3623 1-4 EEL = 24477.6148 VDWAALS = 29861.3447 EELEC = -312046.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 284609.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -195523.6230 EKtot = 50196.1415 EPtot = -245719.7644 BOND = 1391.7038 ANGLE = 3671.2643 DIHED = 5382.4702 1-4 NB = 1803.9527 1-4 EEL = 24418.3963 VDWAALS = 29949.2246 EELEC = -312336.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 284610.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195522.4360 EKtot = 49916.3043 EPtot = -245438.7403 BOND = 1384.8211 ANGLE = 3855.9328 DIHED = 5384.7742 1-4 NB = 1767.7259 1-4 EEL = 24392.1900 VDWAALS = 29824.8025 EELEC = -312048.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 284611.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195521.2061 EKtot = 49805.6750 EPtot = -245326.8810 BOND = 1364.3570 ANGLE = 3691.9667 DIHED = 5393.0952 1-4 NB = 1797.8239 1-4 EEL = 24466.3717 VDWAALS = 29496.6375 EELEC = -311537.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 284612.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -195521.7464 EKtot = 50213.3363 EPtot = -245735.0827 BOND = 1384.5787 ANGLE = 3772.2153 DIHED = 5430.9162 1-4 NB = 1781.4926 1-4 EEL = 24361.0477 VDWAALS = 30312.3760 EELEC = -312777.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 284613.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195521.6509 EKtot = 50011.1404 EPtot = -245532.7913 BOND = 1379.4639 ANGLE = 3763.4610 DIHED = 5411.5156 1-4 NB = 1791.4766 1-4 EEL = 24389.4859 VDWAALS = 29668.0091 EELEC = -311936.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 284614.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195521.2238 EKtot = 49829.8359 EPtot = -245351.0597 BOND = 1491.1868 ANGLE = 3716.9074 DIHED = 5393.5745 1-4 NB = 1749.0631 1-4 EEL = 24360.1834 VDWAALS = 29195.4491 EELEC = -311257.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 284615.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -195521.5691 EKtot = 49631.9157 EPtot = -245153.4848 BOND = 1431.5494 ANGLE = 3766.1056 DIHED = 5394.4594 1-4 NB = 1798.6571 1-4 EEL = 24416.4269 VDWAALS = 30158.6152 EELEC = -312119.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 284616.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195521.4340 EKtot = 49843.9389 EPtot = -245365.3729 BOND = 1377.7791 ANGLE = 3720.2400 DIHED = 5367.7269 1-4 NB = 1792.1034 1-4 EEL = 24448.4823 VDWAALS = 30051.2480 EELEC = -312122.9527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 284617.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195521.5493 EKtot = 49844.0801 EPtot = -245365.6294 BOND = 1406.7048 ANGLE = 3789.3342 DIHED = 5405.2301 1-4 NB = 1789.6010 1-4 EEL = 24372.6519 VDWAALS = 29878.8771 EELEC = -312008.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 284618.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195521.9854 EKtot = 49827.3493 EPtot = -245349.3347 BOND = 1426.1756 ANGLE = 3799.4490 DIHED = 5387.8693 1-4 NB = 1791.1291 1-4 EEL = 24361.8834 VDWAALS = 29801.5024 EELEC = -311917.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 284619.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195522.7889 EKtot = 49785.2757 EPtot = -245308.0647 BOND = 1355.9282 ANGLE = 3767.5259 DIHED = 5403.6907 1-4 NB = 1781.0072 1-4 EEL = 24421.4919 VDWAALS = 30055.1878 EELEC = -312092.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 284620.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195521.5243 EKtot = 49839.5178 EPtot = -245361.0421 BOND = 1405.4319 ANGLE = 3731.2607 DIHED = 5393.9473 1-4 NB = 1788.5286 1-4 EEL = 24345.4834 VDWAALS = 30114.6257 EELEC = -312140.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 284621.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195522.1201 EKtot = 50102.8965 EPtot = -245625.0165 BOND = 1441.6174 ANGLE = 3733.4411 DIHED = 5402.7955 1-4 NB = 1774.8823 1-4 EEL = 24362.5231 VDWAALS = 29698.8520 EELEC = -312039.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 284622.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195522.1851 EKtot = 49892.5767 EPtot = -245414.7618 BOND = 1395.9097 ANGLE = 3621.9325 DIHED = 5419.2730 1-4 NB = 1782.8043 1-4 EEL = 24366.8598 VDWAALS = 30047.0439 EELEC = -312048.5851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 284623.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195521.9428 EKtot = 49786.6226 EPtot = -245308.5653 BOND = 1392.6349 ANGLE = 3704.9310 DIHED = 5396.6959 1-4 NB = 1768.8468 1-4 EEL = 24453.2914 VDWAALS = 29724.0204 EELEC = -311748.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 284624.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195522.3695 EKtot = 49968.7103 EPtot = -245491.0798 BOND = 1393.6094 ANGLE = 3653.4951 DIHED = 5370.1274 1-4 NB = 1782.0992 1-4 EEL = 24475.7992 VDWAALS = 29606.4389 EELEC = -311772.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 284625.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195521.8446 EKtot = 50076.9138 EPtot = -245598.7584 BOND = 1431.9217 ANGLE = 3749.2876 DIHED = 5369.8448 1-4 NB = 1772.5796 1-4 EEL = 24363.8939 VDWAALS = 30218.2984 EELEC = -312504.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 284626.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195522.8198 EKtot = 50125.3995 EPtot = -245648.2192 BOND = 1387.7045 ANGLE = 3724.8945 DIHED = 5401.3301 1-4 NB = 1757.8088 1-4 EEL = 24395.5508 VDWAALS = 29660.7779 EELEC = -311976.2858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 284627.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195521.9746 EKtot = 49929.5431 EPtot = -245451.5177 BOND = 1406.1123 ANGLE = 3751.4980 DIHED = 5443.3665 1-4 NB = 1759.9604 1-4 EEL = 24372.1916 VDWAALS = 30047.3808 EELEC = -312232.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 284628.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195521.5052 EKtot = 49929.1339 EPtot = -245450.6391 BOND = 1440.6047 ANGLE = 3780.1466 DIHED = 5409.8811 1-4 NB = 1750.3021 1-4 EEL = 24379.3196 VDWAALS = 29860.9849 EELEC = -312071.8780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 284629.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195520.6268 EKtot = 49757.1954 EPtot = -245277.8223 BOND = 1454.4544 ANGLE = 3721.6764 DIHED = 5410.6222 1-4 NB = 1784.9201 1-4 EEL = 24383.3021 VDWAALS = 29824.0090 EELEC = -311856.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 284630.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195523.2199 EKtot = 50057.5411 EPtot = -245580.7610 BOND = 1323.8445 ANGLE = 3721.0145 DIHED = 5369.7337 1-4 NB = 1789.8862 1-4 EEL = 24454.2057 VDWAALS = 29764.3373 EELEC = -312003.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 284631.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195522.6921 EKtot = 49997.6238 EPtot = -245520.3159 BOND = 1347.7845 ANGLE = 3695.2180 DIHED = 5387.5504 1-4 NB = 1787.7235 1-4 EEL = 24428.1323 VDWAALS = 29889.9104 EELEC = -312056.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 284632.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195523.1923 EKtot = 49991.5749 EPtot = -245514.7671 BOND = 1379.1781 ANGLE = 3695.5413 DIHED = 5374.9917 1-4 NB = 1787.5745 1-4 EEL = 24455.4732 VDWAALS = 29871.6637 EELEC = -312079.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 284633.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195521.8203 EKtot = 49999.9289 EPtot = -245521.7492 BOND = 1424.2237 ANGLE = 3717.1216 DIHED = 5401.5093 1-4 NB = 1761.0446 1-4 EEL = 24413.1145 VDWAALS = 30002.6785 EELEC = -312241.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 284634.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195522.3449 EKtot = 50057.0454 EPtot = -245579.3903 BOND = 1452.9925 ANGLE = 3717.3280 DIHED = 5433.8328 1-4 NB = 1788.2023 1-4 EEL = 24401.6291 VDWAALS = 29988.9124 EELEC = -312362.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 284635.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195523.4348 EKtot = 50056.3872 EPtot = -245579.8220 BOND = 1365.6872 ANGLE = 3717.7484 DIHED = 5403.7440 1-4 NB = 1775.4694 1-4 EEL = 24369.4580 VDWAALS = 29848.8812 EELEC = -312060.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 284636.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195521.9764 EKtot = 49916.1738 EPtot = -245438.1502 BOND = 1366.0195 ANGLE = 3749.3298 DIHED = 5389.3209 1-4 NB = 1766.2121 1-4 EEL = 24461.5603 VDWAALS = 29632.2934 EELEC = -311802.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 284637.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195521.2731 EKtot = 49991.6640 EPtot = -245512.9371 BOND = 1454.3667 ANGLE = 3716.7557 DIHED = 5367.5278 1-4 NB = 1780.1833 1-4 EEL = 24398.1689 VDWAALS = 29613.0822 EELEC = -311843.0218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 284638.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195521.2013 EKtot = 49946.8050 EPtot = -245468.0062 BOND = 1439.6011 ANGLE = 3706.1127 DIHED = 5360.5021 1-4 NB = 1785.7432 1-4 EEL = 24431.8831 VDWAALS = 30219.7319 EELEC = -312411.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 284639.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195521.4279 EKtot = 49747.3828 EPtot = -245268.8107 BOND = 1360.8175 ANGLE = 3731.7134 DIHED = 5388.2664 1-4 NB = 1807.2412 1-4 EEL = 24478.2907 VDWAALS = 30174.6689 EELEC = -312209.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 284640.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195522.9741 EKtot = 50135.4130 EPtot = -245658.3871 BOND = 1410.3551 ANGLE = 3697.0167 DIHED = 5395.0545 1-4 NB = 1809.2380 1-4 EEL = 24424.8830 VDWAALS = 30348.2450 EELEC = -312743.1794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 284641.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195522.0636 EKtot = 49912.5112 EPtot = -245434.5748 BOND = 1451.1563 ANGLE = 3676.5021 DIHED = 5382.1934 1-4 NB = 1795.1938 1-4 EEL = 24476.8101 VDWAALS = 29797.2315 EELEC = -312013.6617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 284642.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -195522.0637 EKtot = 49648.9545 EPtot = -245171.0182 BOND = 1422.7147 ANGLE = 3768.1600 DIHED = 5388.7808 1-4 NB = 1789.8118 1-4 EEL = 24415.1364 VDWAALS = 29804.5032 EELEC = -311760.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 284643.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195521.1025 EKtot = 50134.5490 EPtot = -245655.6515 BOND = 1360.7471 ANGLE = 3670.5444 DIHED = 5434.7985 1-4 NB = 1805.9366 1-4 EEL = 24446.1776 VDWAALS = 29762.7396 EELEC = -312136.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 284644.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195521.7536 EKtot = 50132.5953 EPtot = -245654.3489 BOND = 1393.3616 ANGLE = 3728.0773 DIHED = 5367.5885 1-4 NB = 1768.3860 1-4 EEL = 24437.1576 VDWAALS = 29969.4732 EELEC = -312318.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 284645.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195523.6450 EKtot = 49822.0658 EPtot = -245345.7108 BOND = 1364.5354 ANGLE = 3797.5592 DIHED = 5435.1426 1-4 NB = 1789.8380 1-4 EEL = 24403.3625 VDWAALS = 29967.4617 EELEC = -312103.6102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 284646.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195522.9129 EKtot = 50093.3855 EPtot = -245616.2984 BOND = 1418.6473 ANGLE = 3664.2894 DIHED = 5433.4733 1-4 NB = 1785.4768 1-4 EEL = 24416.5707 VDWAALS = 30125.0397 EELEC = -312459.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 284647.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195522.1678 EKtot = 49998.9346 EPtot = -245521.1024 BOND = 1376.1465 ANGLE = 3638.0832 DIHED = 5430.7804 1-4 NB = 1792.9394 1-4 EEL = 24459.4577 VDWAALS = 29903.3369 EELEC = -312121.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 284648.000 TEMP(K) = 304.99 PRESS = 0.0 Etot = -195523.9507 EKtot = 50291.4607 EPtot = -245815.4114 BOND = 1364.2217 ANGLE = 3669.2765 DIHED = 5387.9363 1-4 NB = 1793.7386 1-4 EEL = 24415.1070 VDWAALS = 30359.0426 EELEC = -312804.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 284649.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195522.0833 EKtot = 49883.1923 EPtot = -245405.2756 BOND = 1423.7216 ANGLE = 3678.2321 DIHED = 5406.0165 1-4 NB = 1785.0003 1-4 EEL = 24326.0046 VDWAALS = 29848.3902 EELEC = -311872.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 284650.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195522.1867 EKtot = 49963.5903 EPtot = -245485.7770 BOND = 1399.9984 ANGLE = 3715.6731 DIHED = 5439.3356 1-4 NB = 1770.8035 1-4 EEL = 24377.6244 VDWAALS = 30199.0785 EELEC = -312388.2905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 284651.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195522.4239 EKtot = 49890.3171 EPtot = -245412.7410 BOND = 1344.3483 ANGLE = 3681.3412 DIHED = 5382.4035 1-4 NB = 1788.3529 1-4 EEL = 24453.9644 VDWAALS = 29929.8718 EELEC = -311993.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 284652.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195520.3296 EKtot = 49807.1494 EPtot = -245327.4790 BOND = 1399.0886 ANGLE = 3733.0106 DIHED = 5362.3072 1-4 NB = 1776.1128 1-4 EEL = 24444.7108 VDWAALS = 29314.1910 EELEC = -311356.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 284653.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195522.1985 EKtot = 50016.0292 EPtot = -245538.2278 BOND = 1375.2817 ANGLE = 3727.4443 DIHED = 5413.5337 1-4 NB = 1768.1727 1-4 EEL = 24394.6086 VDWAALS = 30042.9880 EELEC = -312260.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 284654.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195520.9322 EKtot = 49858.5921 EPtot = -245379.5243 BOND = 1421.2624 ANGLE = 3666.4606 DIHED = 5421.3599 1-4 NB = 1751.5211 1-4 EEL = 24429.1905 VDWAALS = 29872.7249 EELEC = -311942.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 284655.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195521.0079 EKtot = 49662.8017 EPtot = -245183.8097 BOND = 1438.9986 ANGLE = 3681.3343 DIHED = 5403.2097 1-4 NB = 1775.6705 1-4 EEL = 24378.1236 VDWAALS = 29952.3251 EELEC = -311813.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 284656.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195521.4053 EKtot = 49901.0671 EPtot = -245422.4724 BOND = 1459.8008 ANGLE = 3681.2908 DIHED = 5403.9794 1-4 NB = 1797.8800 1-4 EEL = 24445.6223 VDWAALS = 30118.4309 EELEC = -312329.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 284657.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195521.3493 EKtot = 49797.5288 EPtot = -245318.8781 BOND = 1404.3389 ANGLE = 3747.9517 DIHED = 5412.2510 1-4 NB = 1788.2662 1-4 EEL = 24476.7046 VDWAALS = 29867.1549 EELEC = -312015.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 284658.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195520.7461 EKtot = 49778.1969 EPtot = -245298.9431 BOND = 1430.6497 ANGLE = 3748.5988 DIHED = 5405.0042 1-4 NB = 1780.8600 1-4 EEL = 24447.6279 VDWAALS = 29876.7924 EELEC = -311988.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 284659.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195520.2080 EKtot = 49851.6486 EPtot = -245371.8565 BOND = 1426.7870 ANGLE = 3685.6219 DIHED = 5432.4266 1-4 NB = 1806.6362 1-4 EEL = 24334.7099 VDWAALS = 29921.0939 EELEC = -311979.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 284660.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195521.6064 EKtot = 50080.0127 EPtot = -245601.6190 BOND = 1394.6525 ANGLE = 3712.8678 DIHED = 5390.8690 1-4 NB = 1757.9611 1-4 EEL = 24349.6782 VDWAALS = 30170.4494 EELEC = -312378.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 284661.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195521.3705 EKtot = 49882.0580 EPtot = -245403.4284 BOND = 1348.3546 ANGLE = 3740.2421 DIHED = 5390.7172 1-4 NB = 1770.4413 1-4 EEL = 24446.5974 VDWAALS = 30191.0855 EELEC = -312290.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 284662.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195522.2216 EKtot = 50018.4830 EPtot = -245540.7046 BOND = 1391.8022 ANGLE = 3690.4893 DIHED = 5400.1800 1-4 NB = 1786.8448 1-4 EEL = 24426.1834 VDWAALS = 29875.0247 EELEC = -312111.2290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 284663.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195521.1483 EKtot = 49915.8253 EPtot = -245436.9736 BOND = 1346.8442 ANGLE = 3738.1957 DIHED = 5386.3605 1-4 NB = 1790.8663 1-4 EEL = 24452.6167 VDWAALS = 29807.3102 EELEC = -311959.1672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 284664.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195522.0138 EKtot = 49853.7461 EPtot = -245375.7599 BOND = 1436.2319 ANGLE = 3732.0131 DIHED = 5399.5277 1-4 NB = 1772.1281 1-4 EEL = 24467.2498 VDWAALS = 30221.7474 EELEC = -312404.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 284665.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195522.0588 EKtot = 49838.6080 EPtot = -245360.6668 BOND = 1378.5003 ANGLE = 3762.2141 DIHED = 5414.1568 1-4 NB = 1769.2837 1-4 EEL = 24361.1810 VDWAALS = 30072.7116 EELEC = -312118.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 284666.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195521.8598 EKtot = 49949.7294 EPtot = -245471.5892 BOND = 1377.8175 ANGLE = 3819.5232 DIHED = 5398.3543 1-4 NB = 1764.8433 1-4 EEL = 24399.2209 VDWAALS = 29954.5610 EELEC = -312185.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 284667.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -195522.4192 EKtot = 50161.4837 EPtot = -245683.9029 BOND = 1342.3327 ANGLE = 3731.2251 DIHED = 5411.3854 1-4 NB = 1815.0394 1-4 EEL = 24453.6279 VDWAALS = 29548.8311 EELEC = -311986.3444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 284668.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195521.6695 EKtot = 49946.4692 EPtot = -245468.1388 BOND = 1410.7723 ANGLE = 3686.4133 DIHED = 5423.0306 1-4 NB = 1782.8513 1-4 EEL = 24438.8327 VDWAALS = 29900.4591 EELEC = -312110.4981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 284669.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195521.2659 EKtot = 49828.8501 EPtot = -245350.1160 BOND = 1414.6940 ANGLE = 3687.6156 DIHED = 5370.1621 1-4 NB = 1776.8238 1-4 EEL = 24494.7028 VDWAALS = 29661.4887 EELEC = -311755.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 284670.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195520.2498 EKtot = 49951.7230 EPtot = -245471.9728 BOND = 1431.4829 ANGLE = 3809.6814 DIHED = 5402.5542 1-4 NB = 1759.5043 1-4 EEL = 24365.8897 VDWAALS = 29799.9921 EELEC = -312041.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 284671.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195522.7846 EKtot = 50085.7273 EPtot = -245608.5119 BOND = 1437.1201 ANGLE = 3735.0564 DIHED = 5433.7128 1-4 NB = 1793.7045 1-4 EEL = 24459.5591 VDWAALS = 29884.7128 EELEC = -312352.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 284672.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195521.5768 EKtot = 50097.8255 EPtot = -245619.4022 BOND = 1405.8362 ANGLE = 3766.4894 DIHED = 5389.8561 1-4 NB = 1797.2335 1-4 EEL = 24503.3014 VDWAALS = 29888.9531 EELEC = -312371.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 284673.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195522.2834 EKtot = 50020.6889 EPtot = -245542.9723 BOND = 1449.5746 ANGLE = 3723.2069 DIHED = 5350.0629 1-4 NB = 1751.3433 1-4 EEL = 24330.3262 VDWAALS = 29795.8811 EELEC = -311943.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 284674.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195521.0635 EKtot = 50010.0709 EPtot = -245531.1344 BOND = 1403.1131 ANGLE = 3759.0862 DIHED = 5378.2683 1-4 NB = 1761.9272 1-4 EEL = 24407.4219 VDWAALS = 29822.8465 EELEC = -312063.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 284675.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195520.6776 EKtot = 49909.8787 EPtot = -245430.5563 BOND = 1414.2067 ANGLE = 3752.5451 DIHED = 5382.3856 1-4 NB = 1800.5100 1-4 EEL = 24461.4360 VDWAALS = 29963.0930 EELEC = -312204.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 284676.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195519.9224 EKtot = 49630.3232 EPtot = -245150.2455 BOND = 1397.4317 ANGLE = 3767.1605 DIHED = 5379.4541 1-4 NB = 1790.9207 1-4 EEL = 24432.0058 VDWAALS = 29819.5066 EELEC = -311736.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 284677.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195522.1059 EKtot = 49997.6703 EPtot = -245519.7762 BOND = 1358.4610 ANGLE = 3706.7270 DIHED = 5423.7137 1-4 NB = 1800.6341 1-4 EEL = 24409.1920 VDWAALS = 29978.3766 EELEC = -312196.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 284678.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195521.1159 EKtot = 49758.2570 EPtot = -245279.3729 BOND = 1436.5644 ANGLE = 3668.7262 DIHED = 5381.4823 1-4 NB = 1792.8855 1-4 EEL = 24406.2528 VDWAALS = 30282.8260 EELEC = -312248.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 284679.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195522.2570 EKtot = 49786.6846 EPtot = -245308.9417 BOND = 1409.1759 ANGLE = 3749.1832 DIHED = 5401.1423 1-4 NB = 1775.4128 1-4 EEL = 24418.2930 VDWAALS = 29165.4367 EELEC = -311227.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 284680.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195522.7970 EKtot = 49824.9643 EPtot = -245347.7613 BOND = 1356.6278 ANGLE = 3725.5113 DIHED = 5375.7877 1-4 NB = 1816.2052 1-4 EEL = 24523.0945 VDWAALS = 30023.3016 EELEC = -312168.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 284681.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195522.0936 EKtot = 49922.9695 EPtot = -245445.0631 BOND = 1414.8621 ANGLE = 3744.1160 DIHED = 5409.1175 1-4 NB = 1778.7968 1-4 EEL = 24458.3594 VDWAALS = 29829.4827 EELEC = -312079.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 284682.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195522.0616 EKtot = 49872.9801 EPtot = -245395.0417 BOND = 1385.8274 ANGLE = 3762.2962 DIHED = 5434.5712 1-4 NB = 1786.7644 1-4 EEL = 24408.1716 VDWAALS = 29925.3279 EELEC = -312098.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 284683.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195521.6250 EKtot = 49832.3289 EPtot = -245353.9539 BOND = 1363.7731 ANGLE = 3748.5204 DIHED = 5400.1544 1-4 NB = 1785.7165 1-4 EEL = 24461.3203 VDWAALS = 29773.0180 EELEC = -311886.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 284684.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195521.4924 EKtot = 49964.1604 EPtot = -245485.6529 BOND = 1419.4415 ANGLE = 3677.9008 DIHED = 5359.7052 1-4 NB = 1749.7231 1-4 EEL = 24434.3407 VDWAALS = 29558.4038 EELEC = -311685.1680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 284685.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195522.7230 EKtot = 49949.1207 EPtot = -245471.8437 BOND = 1376.1718 ANGLE = 3733.2063 DIHED = 5429.0338 1-4 NB = 1767.2324 1-4 EEL = 24402.2958 VDWAALS = 30026.3878 EELEC = -312206.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 284686.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195521.3150 EKtot = 49899.3983 EPtot = -245420.7133 BOND = 1367.8656 ANGLE = 3657.7636 DIHED = 5398.9927 1-4 NB = 1805.9084 1-4 EEL = 24500.8495 VDWAALS = 30107.0442 EELEC = -312259.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 284687.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195522.0542 EKtot = 49739.0082 EPtot = -245261.0623 BOND = 1417.8606 ANGLE = 3761.3379 DIHED = 5402.8843 1-4 NB = 1755.8729 1-4 EEL = 24496.1700 VDWAALS = 30092.7356 EELEC = -312187.9236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 284688.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195521.3917 EKtot = 49830.8853 EPtot = -245352.2770 BOND = 1360.4645 ANGLE = 3755.0007 DIHED = 5412.6012 1-4 NB = 1787.2985 1-4 EEL = 24444.7213 VDWAALS = 29889.5607 EELEC = -312001.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 284689.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195520.8364 EKtot = 50065.3145 EPtot = -245586.1508 BOND = 1412.2394 ANGLE = 3771.6400 DIHED = 5405.1129 1-4 NB = 1777.8941 1-4 EEL = 24472.3590 VDWAALS = 30089.3531 EELEC = -312514.7495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 284690.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -195521.3305 EKtot = 49655.2850 EPtot = -245176.6155 BOND = 1368.4469 ANGLE = 3740.1847 DIHED = 5428.2809 1-4 NB = 1798.5437 1-4 EEL = 24477.7351 VDWAALS = 30114.4550 EELEC = -312104.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 284691.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195520.5871 EKtot = 49847.2771 EPtot = -245367.8642 BOND = 1392.6695 ANGLE = 3696.5237 DIHED = 5397.6788 1-4 NB = 1759.5453 1-4 EEL = 24423.5159 VDWAALS = 30158.3552 EELEC = -312196.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 284692.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195520.3570 EKtot = 49874.6420 EPtot = -245394.9989 BOND = 1419.9382 ANGLE = 3657.4283 DIHED = 5396.5995 1-4 NB = 1800.7508 1-4 EEL = 24487.8965 VDWAALS = 30043.2805 EELEC = -312200.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 284693.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195520.6506 EKtot = 49865.0410 EPtot = -245385.6915 BOND = 1425.1373 ANGLE = 3659.1815 DIHED = 5378.2863 1-4 NB = 1779.1876 1-4 EEL = 24383.7964 VDWAALS = 29823.3719 EELEC = -311834.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 284694.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195520.7837 EKtot = 49862.4868 EPtot = -245383.2705 BOND = 1429.7310 ANGLE = 3738.5630 DIHED = 5386.8598 1-4 NB = 1781.5400 1-4 EEL = 24364.8195 VDWAALS = 29847.0449 EELEC = -311931.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 284695.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195520.7769 EKtot = 50133.7498 EPtot = -245654.5268 BOND = 1362.3606 ANGLE = 3754.8063 DIHED = 5370.0865 1-4 NB = 1807.0493 1-4 EEL = 24471.8336 VDWAALS = 30363.7987 EELEC = -312784.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 284696.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195520.2064 EKtot = 49904.9598 EPtot = -245425.1663 BOND = 1400.7478 ANGLE = 3801.6274 DIHED = 5361.3090 1-4 NB = 1739.9926 1-4 EEL = 24399.6298 VDWAALS = 29873.5802 EELEC = -312002.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 284697.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195521.2140 EKtot = 50025.6013 EPtot = -245546.8153 BOND = 1390.6503 ANGLE = 3754.3126 DIHED = 5410.2775 1-4 NB = 1775.2059 1-4 EEL = 24350.7555 VDWAALS = 29975.5547 EELEC = -312203.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 284698.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -195522.9805 EKtot = 50142.9057 EPtot = -245665.8862 BOND = 1360.8224 ANGLE = 3691.7616 DIHED = 5383.0620 1-4 NB = 1792.3022 1-4 EEL = 24383.1248 VDWAALS = 30410.3654 EELEC = -312687.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 284699.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195521.4200 EKtot = 49781.4994 EPtot = -245302.9194 BOND = 1390.3527 ANGLE = 3758.2345 DIHED = 5389.7571 1-4 NB = 1773.6405 1-4 EEL = 24401.6490 VDWAALS = 29961.1001 EELEC = -311977.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 284700.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195521.4552 EKtot = 49930.6783 EPtot = -245452.1335 BOND = 1353.1255 ANGLE = 3766.5212 DIHED = 5390.7882 1-4 NB = 1817.4805 1-4 EEL = 24352.9868 VDWAALS = 29974.5275 EELEC = -312107.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 284701.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195520.5230 EKtot = 50090.6545 EPtot = -245611.1775 BOND = 1372.6188 ANGLE = 3706.0564 DIHED = 5405.6129 1-4 NB = 1794.5376 1-4 EEL = 24417.2525 VDWAALS = 29918.3829 EELEC = -312225.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 284702.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195521.2619 EKtot = 49814.0946 EPtot = -245335.3565 BOND = 1423.8379 ANGLE = 3673.6092 DIHED = 5417.2806 1-4 NB = 1789.6985 1-4 EEL = 24392.7447 VDWAALS = 30574.5589 EELEC = -312607.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 284703.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195521.9355 EKtot = 49931.0581 EPtot = -245452.9936 BOND = 1442.6587 ANGLE = 3611.4531 DIHED = 5408.4607 1-4 NB = 1781.6461 1-4 EEL = 24352.2803 VDWAALS = 30029.4271 EELEC = -312078.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 284704.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195521.3033 EKtot = 50018.4032 EPtot = -245539.7065 BOND = 1348.8298 ANGLE = 3851.9666 DIHED = 5379.1600 1-4 NB = 1790.2132 1-4 EEL = 24420.6141 VDWAALS = 30130.7046 EELEC = -312461.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 284705.000 TEMP(K) = 304.69 PRESS = 0.0 Etot = -195521.7359 EKtot = 50242.4492 EPtot = -245764.1851 BOND = 1398.0077 ANGLE = 3757.6832 DIHED = 5360.8269 1-4 NB = 1756.8278 1-4 EEL = 24333.2303 VDWAALS = 30349.4837 EELEC = -312720.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 284706.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195521.4732 EKtot = 49866.9020 EPtot = -245388.3752 BOND = 1438.4107 ANGLE = 3774.2523 DIHED = 5406.2488 1-4 NB = 1768.5029 1-4 EEL = 24387.6303 VDWAALS = 29839.1035 EELEC = -312002.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 284707.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195522.1685 EKtot = 49800.9283 EPtot = -245323.0967 BOND = 1410.5178 ANGLE = 3696.5348 DIHED = 5446.7193 1-4 NB = 1789.2486 1-4 EEL = 24391.7120 VDWAALS = 30005.7709 EELEC = -312063.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 284708.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195522.7290 EKtot = 49909.1361 EPtot = -245431.8651 BOND = 1357.7995 ANGLE = 3796.4701 DIHED = 5408.3760 1-4 NB = 1755.6516 1-4 EEL = 24393.5726 VDWAALS = 30003.3874 EELEC = -312147.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 284709.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195522.4485 EKtot = 50070.0612 EPtot = -245592.5097 BOND = 1385.7629 ANGLE = 3725.8099 DIHED = 5421.2933 1-4 NB = 1810.5093 1-4 EEL = 24458.6968 VDWAALS = 29987.6267 EELEC = -312382.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 284710.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195520.6606 EKtot = 49967.8877 EPtot = -245488.5483 BOND = 1435.3996 ANGLE = 3772.6753 DIHED = 5417.9255 1-4 NB = 1780.8069 1-4 EEL = 24394.9977 VDWAALS = 29786.7622 EELEC = -312077.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 284711.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195522.8930 EKtot = 49969.9968 EPtot = -245492.8897 BOND = 1398.6992 ANGLE = 3758.6188 DIHED = 5396.8510 1-4 NB = 1771.0058 1-4 EEL = 24301.7915 VDWAALS = 29620.3567 EELEC = -311740.2127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 284712.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195522.2449 EKtot = 49937.6430 EPtot = -245459.8879 BOND = 1388.8054 ANGLE = 3749.7456 DIHED = 5418.2463 1-4 NB = 1795.0061 1-4 EEL = 24400.9944 VDWAALS = 29759.5516 EELEC = -311972.2373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 284713.000 TEMP(K) = 304.48 PRESS = 0.0 Etot = -195522.2720 EKtot = 50207.8464 EPtot = -245730.1184 BOND = 1391.3323 ANGLE = 3716.5361 DIHED = 5420.6563 1-4 NB = 1783.2327 1-4 EEL = 24454.0752 VDWAALS = 29909.1328 EELEC = -312405.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 284714.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195522.0799 EKtot = 49864.6671 EPtot = -245386.7470 BOND = 1389.5932 ANGLE = 3738.5468 DIHED = 5373.3885 1-4 NB = 1751.7970 1-4 EEL = 24401.9820 VDWAALS = 30166.8063 EELEC = -312208.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 284715.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195521.8311 EKtot = 49756.4035 EPtot = -245278.2346 BOND = 1395.4184 ANGLE = 3778.0570 DIHED = 5407.8483 1-4 NB = 1785.5269 1-4 EEL = 24384.5965 VDWAALS = 29688.7697 EELEC = -311718.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 284716.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195520.7887 EKtot = 49954.0477 EPtot = -245474.8364 BOND = 1412.0177 ANGLE = 3846.0841 DIHED = 5448.8690 1-4 NB = 1771.1706 1-4 EEL = 24280.1159 VDWAALS = 29911.8017 EELEC = -312144.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 284717.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195523.2920 EKtot = 50061.0783 EPtot = -245584.3703 BOND = 1417.5609 ANGLE = 3728.0401 DIHED = 5376.6061 1-4 NB = 1776.2601 1-4 EEL = 24389.3045 VDWAALS = 30328.8371 EELEC = -312600.9792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 284718.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195523.0399 EKtot = 50133.3833 EPtot = -245656.4232 BOND = 1382.0444 ANGLE = 3741.4355 DIHED = 5363.0945 1-4 NB = 1809.5483 1-4 EEL = 24441.5399 VDWAALS = 30031.5134 EELEC = -312425.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 284719.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195520.5847 EKtot = 49919.4907 EPtot = -245440.0753 BOND = 1475.3281 ANGLE = 3729.7460 DIHED = 5370.1179 1-4 NB = 1799.5390 1-4 EEL = 24343.7488 VDWAALS = 29537.7997 EELEC = -311696.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 284720.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195522.1501 EKtot = 49721.1354 EPtot = -245243.2854 BOND = 1383.6090 ANGLE = 3803.1592 DIHED = 5420.0489 1-4 NB = 1797.4246 1-4 EEL = 24443.5814 VDWAALS = 30060.4465 EELEC = -312151.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 284721.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195522.0414 EKtot = 49927.5728 EPtot = -245449.6142 BOND = 1412.7230 ANGLE = 3727.9590 DIHED = 5429.4166 1-4 NB = 1838.6153 1-4 EEL = 24475.1231 VDWAALS = 30118.2323 EELEC = -312451.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 284722.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195521.8835 EKtot = 49922.1680 EPtot = -245444.0515 BOND = 1417.0039 ANGLE = 3722.6809 DIHED = 5402.0309 1-4 NB = 1792.7257 1-4 EEL = 24411.7528 VDWAALS = 29749.6880 EELEC = -311939.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 284723.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195522.1990 EKtot = 49799.6599 EPtot = -245321.8589 BOND = 1468.3001 ANGLE = 3689.9819 DIHED = 5379.9451 1-4 NB = 1776.9205 1-4 EEL = 24324.4786 VDWAALS = 30219.3857 EELEC = -312180.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 284724.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195520.6702 EKtot = 49888.1962 EPtot = -245408.8664 BOND = 1420.8444 ANGLE = 3788.0128 DIHED = 5362.3340 1-4 NB = 1778.5521 1-4 EEL = 24360.9154 VDWAALS = 29802.8382 EELEC = -311922.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 284725.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195522.6068 EKtot = 50016.8856 EPtot = -245539.4925 BOND = 1434.8547 ANGLE = 3717.4467 DIHED = 5364.7271 1-4 NB = 1764.6262 1-4 EEL = 24385.9132 VDWAALS = 29518.9423 EELEC = -311726.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 284726.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195522.0910 EKtot = 49903.9155 EPtot = -245426.0065 BOND = 1410.0268 ANGLE = 3786.2941 DIHED = 5409.0887 1-4 NB = 1760.2543 1-4 EEL = 24392.3013 VDWAALS = 30209.2294 EELEC = -312393.2012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 284727.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195521.7900 EKtot = 49963.6146 EPtot = -245485.4046 BOND = 1409.8907 ANGLE = 3782.4841 DIHED = 5409.3406 1-4 NB = 1827.3117 1-4 EEL = 24360.4871 VDWAALS = 30116.9002 EELEC = -312391.8189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 284728.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195522.3746 EKtot = 50056.6346 EPtot = -245579.0092 BOND = 1378.6497 ANGLE = 3715.9276 DIHED = 5364.8678 1-4 NB = 1806.2470 1-4 EEL = 24406.7271 VDWAALS = 29882.5344 EELEC = -312133.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 284729.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195521.9736 EKtot = 49792.9370 EPtot = -245314.9106 BOND = 1438.3156 ANGLE = 3747.0945 DIHED = 5426.5896 1-4 NB = 1781.4761 1-4 EEL = 24333.8320 VDWAALS = 29681.6272 EELEC = -311723.8456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 284730.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195522.3980 EKtot = 49793.2506 EPtot = -245315.6486 BOND = 1392.9024 ANGLE = 3745.2924 DIHED = 5394.5144 1-4 NB = 1818.8658 1-4 EEL = 24406.6353 VDWAALS = 30245.6757 EELEC = -312319.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 284731.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195522.0782 EKtot = 49974.0310 EPtot = -245496.1092 BOND = 1402.9331 ANGLE = 3697.0274 DIHED = 5392.4538 1-4 NB = 1782.3298 1-4 EEL = 24355.6733 VDWAALS = 29623.7347 EELEC = -311750.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 284732.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195520.6741 EKtot = 49805.7026 EPtot = -245326.3767 BOND = 1384.6397 ANGLE = 3798.7206 DIHED = 5365.2937 1-4 NB = 1816.1814 1-4 EEL = 24359.3561 VDWAALS = 29659.7722 EELEC = -311710.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 284733.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195521.0141 EKtot = 49844.9512 EPtot = -245365.9653 BOND = 1396.0662 ANGLE = 3751.7732 DIHED = 5380.2237 1-4 NB = 1796.0302 1-4 EEL = 24343.6666 VDWAALS = 29709.1344 EELEC = -311742.8596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 284734.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195521.0837 EKtot = 49802.9020 EPtot = -245323.9857 BOND = 1475.5901 ANGLE = 3666.9268 DIHED = 5403.5922 1-4 NB = 1744.4559 1-4 EEL = 24396.6115 VDWAALS = 29811.4394 EELEC = -311822.6016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 284735.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195522.3382 EKtot = 49824.6266 EPtot = -245346.9648 BOND = 1354.9271 ANGLE = 3744.4619 DIHED = 5337.8698 1-4 NB = 1793.5368 1-4 EEL = 24299.9608 VDWAALS = 30715.1365 EELEC = -312592.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 284736.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195522.9033 EKtot = 49866.5636 EPtot = -245389.4669 BOND = 1418.2035 ANGLE = 3752.5775 DIHED = 5374.5393 1-4 NB = 1761.5668 1-4 EEL = 24302.7377 VDWAALS = 29678.3876 EELEC = -311677.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 284737.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195521.3991 EKtot = 49895.4249 EPtot = -245416.8240 BOND = 1368.5350 ANGLE = 3730.9679 DIHED = 5382.4334 1-4 NB = 1808.5492 1-4 EEL = 24380.2227 VDWAALS = 29777.2773 EELEC = -311864.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 284738.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195521.3093 EKtot = 49858.9502 EPtot = -245380.2594 BOND = 1393.7571 ANGLE = 3741.8282 DIHED = 5375.7503 1-4 NB = 1777.8317 1-4 EEL = 24302.3125 VDWAALS = 29559.6315 EELEC = -311531.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 284739.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195522.3435 EKtot = 50081.1662 EPtot = -245603.5097 BOND = 1454.7643 ANGLE = 3680.0327 DIHED = 5353.3109 1-4 NB = 1760.8107 1-4 EEL = 24361.9388 VDWAALS = 29869.6794 EELEC = -312084.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 284740.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195522.5038 EKtot = 49869.1285 EPtot = -245391.6322 BOND = 1376.7873 ANGLE = 3708.4491 DIHED = 5376.4755 1-4 NB = 1794.9951 1-4 EEL = 24349.4172 VDWAALS = 29864.8731 EELEC = -311862.6295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 284741.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195522.3493 EKtot = 49808.2459 EPtot = -245330.5952 BOND = 1368.8322 ANGLE = 3665.7017 DIHED = 5361.3195 1-4 NB = 1779.1376 1-4 EEL = 24408.9442 VDWAALS = 29690.7168 EELEC = -311605.2472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 284742.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -195523.7389 EKtot = 50195.5767 EPtot = -245719.3156 BOND = 1379.1035 ANGLE = 3628.1999 DIHED = 5364.8960 1-4 NB = 1777.2018 1-4 EEL = 24298.5668 VDWAALS = 29703.8036 EELEC = -311871.0873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 284743.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195522.4348 EKtot = 49832.4904 EPtot = -245354.9252 BOND = 1372.0825 ANGLE = 3702.9576 DIHED = 5387.0521 1-4 NB = 1782.5309 1-4 EEL = 24346.7345 VDWAALS = 29735.5126 EELEC = -311681.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 284744.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195521.1299 EKtot = 49910.9797 EPtot = -245432.1096 BOND = 1417.7160 ANGLE = 3728.7981 DIHED = 5350.1425 1-4 NB = 1760.4437 1-4 EEL = 24395.6611 VDWAALS = 29643.8391 EELEC = -311728.7100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 284745.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195522.5827 EKtot = 50083.3237 EPtot = -245605.9064 BOND = 1342.5317 ANGLE = 3695.8563 DIHED = 5358.4841 1-4 NB = 1790.8576 1-4 EEL = 24389.6276 VDWAALS = 30025.9498 EELEC = -312209.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 284746.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195520.4356 EKtot = 49712.7240 EPtot = -245233.1595 BOND = 1346.2321 ANGLE = 3710.9573 DIHED = 5384.5051 1-4 NB = 1786.7508 1-4 EEL = 24401.4853 VDWAALS = 29801.9912 EELEC = -311665.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 284747.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195522.7066 EKtot = 50022.5933 EPtot = -245545.2999 BOND = 1344.7568 ANGLE = 3648.8370 DIHED = 5393.6049 1-4 NB = 1776.0583 1-4 EEL = 24368.7429 VDWAALS = 29969.2965 EELEC = -312046.5963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 284748.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195522.2652 EKtot = 49921.2154 EPtot = -245443.4806 BOND = 1366.6288 ANGLE = 3662.6599 DIHED = 5389.3343 1-4 NB = 1756.8799 1-4 EEL = 24371.0068 VDWAALS = 29914.7994 EELEC = -311904.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 284749.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195519.3703 EKtot = 49940.4243 EPtot = -245459.7946 BOND = 1403.6366 ANGLE = 3688.7599 DIHED = 5362.1485 1-4 NB = 1769.6897 1-4 EEL = 24430.5991 VDWAALS = 29702.9631 EELEC = -311817.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 284750.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195520.7903 EKtot = 49945.0725 EPtot = -245465.8628 BOND = 1381.0656 ANGLE = 3667.4046 DIHED = 5342.0810 1-4 NB = 1803.8786 1-4 EEL = 24412.1409 VDWAALS = 30010.9932 EELEC = -312083.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 284751.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195521.2344 EKtot = 49791.0614 EPtot = -245312.2959 BOND = 1387.3414 ANGLE = 3744.9054 DIHED = 5392.9036 1-4 NB = 1791.5752 1-4 EEL = 24350.6268 VDWAALS = 29697.8148 EELEC = -311677.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 284752.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195520.4213 EKtot = 49957.9359 EPtot = -245478.3572 BOND = 1430.3488 ANGLE = 3757.9564 DIHED = 5365.1909 1-4 NB = 1756.1772 1-4 EEL = 24325.0683 VDWAALS = 30240.6540 EELEC = -312353.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 284753.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195519.1523 EKtot = 49769.2029 EPtot = -245288.3552 BOND = 1409.3754 ANGLE = 3697.8901 DIHED = 5337.3212 1-4 NB = 1794.6287 1-4 EEL = 24379.6715 VDWAALS = 29913.0170 EELEC = -311820.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 284754.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195521.4891 EKtot = 49815.7005 EPtot = -245337.1896 BOND = 1377.8156 ANGLE = 3698.8770 DIHED = 5357.2575 1-4 NB = 1805.3541 1-4 EEL = 24393.4986 VDWAALS = 29755.3034 EELEC = -311725.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 284755.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195520.0117 EKtot = 49892.4961 EPtot = -245412.5078 BOND = 1435.6588 ANGLE = 3702.3253 DIHED = 5394.2098 1-4 NB = 1746.1567 1-4 EEL = 24320.5885 VDWAALS = 29084.8971 EELEC = -311096.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 284756.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195523.6731 EKtot = 50089.9861 EPtot = -245613.6592 BOND = 1300.0075 ANGLE = 3723.4229 DIHED = 5394.6129 1-4 NB = 1817.7468 1-4 EEL = 24448.6811 VDWAALS = 30137.0009 EELEC = -312435.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 284757.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195522.6364 EKtot = 50027.4231 EPtot = -245550.0595 BOND = 1390.3013 ANGLE = 3688.2495 DIHED = 5383.5859 1-4 NB = 1774.8167 1-4 EEL = 24442.9723 VDWAALS = 29624.0899 EELEC = -311854.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 284758.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195521.7957 EKtot = 49989.9668 EPtot = -245511.7625 BOND = 1376.2854 ANGLE = 3696.9910 DIHED = 5348.9007 1-4 NB = 1764.8438 1-4 EEL = 24305.3198 VDWAALS = 29921.7740 EELEC = -311925.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 284759.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195519.7102 EKtot = 49710.7161 EPtot = -245230.4263 BOND = 1410.6444 ANGLE = 3699.5556 DIHED = 5361.9773 1-4 NB = 1786.9911 1-4 EEL = 24390.2412 VDWAALS = 29802.2327 EELEC = -311682.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 284760.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195520.7199 EKtot = 49841.6013 EPtot = -245362.3212 BOND = 1392.4097 ANGLE = 3709.0898 DIHED = 5346.9655 1-4 NB = 1753.8355 1-4 EEL = 24332.7044 VDWAALS = 30165.2186 EELEC = -312062.5447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 284761.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -195519.8391 EKtot = 49634.6906 EPtot = -245154.5296 BOND = 1382.8503 ANGLE = 3708.0115 DIHED = 5327.7471 1-4 NB = 1808.1075 1-4 EEL = 24326.9479 VDWAALS = 29975.4866 EELEC = -311683.6805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 284762.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195521.7177 EKtot = 49862.9519 EPtot = -245384.6696 BOND = 1396.5297 ANGLE = 3639.3137 DIHED = 5409.8504 1-4 NB = 1798.8987 1-4 EEL = 24365.5773 VDWAALS = 29946.4548 EELEC = -311941.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 284763.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195523.3250 EKtot = 49951.4568 EPtot = -245474.7818 BOND = 1325.4265 ANGLE = 3613.7633 DIHED = 5411.4695 1-4 NB = 1837.6725 1-4 EEL = 24338.0713 VDWAALS = 30011.1393 EELEC = -312012.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 284764.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195522.5379 EKtot = 50064.6683 EPtot = -245587.2062 BOND = 1404.7859 ANGLE = 3682.5916 DIHED = 5348.5139 1-4 NB = 1802.8145 1-4 EEL = 24429.4001 VDWAALS = 29669.9821 EELEC = -311925.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 284765.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195523.8528 EKtot = 49991.7258 EPtot = -245515.5785 BOND = 1380.6163 ANGLE = 3668.9081 DIHED = 5415.3454 1-4 NB = 1801.2634 1-4 EEL = 24362.3886 VDWAALS = 30216.9403 EELEC = -312361.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 284766.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195522.1736 EKtot = 49946.4324 EPtot = -245468.6059 BOND = 1393.8610 ANGLE = 3732.3170 DIHED = 5375.4364 1-4 NB = 1780.7259 1-4 EEL = 24368.3278 VDWAALS = 30092.1774 EELEC = -312211.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 284767.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195523.0409 EKtot = 50012.0459 EPtot = -245535.0868 BOND = 1355.6623 ANGLE = 3682.2060 DIHED = 5347.1831 1-4 NB = 1774.9424 1-4 EEL = 24352.2213 VDWAALS = 30189.1663 EELEC = -312236.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 284768.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195520.8597 EKtot = 49915.5798 EPtot = -245436.4395 BOND = 1414.4691 ANGLE = 3715.4197 DIHED = 5381.5572 1-4 NB = 1767.4704 1-4 EEL = 24405.8793 VDWAALS = 30311.9138 EELEC = -312433.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 284769.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195522.2638 EKtot = 49800.9544 EPtot = -245323.2182 BOND = 1380.1788 ANGLE = 3751.7955 DIHED = 5417.0549 1-4 NB = 1758.4251 1-4 EEL = 24367.8081 VDWAALS = 29466.7846 EELEC = -311465.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 284770.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195521.8731 EKtot = 50011.6031 EPtot = -245533.4762 BOND = 1352.2238 ANGLE = 3726.3179 DIHED = 5355.7893 1-4 NB = 1769.0843 1-4 EEL = 24386.7005 VDWAALS = 30118.8267 EELEC = -312242.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 284771.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195521.2663 EKtot = 49923.2845 EPtot = -245444.5508 BOND = 1385.1942 ANGLE = 3725.8868 DIHED = 5393.3044 1-4 NB = 1810.1650 1-4 EEL = 24406.7550 VDWAALS = 29787.5743 EELEC = -311953.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 284772.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -195522.6408 EKtot = 50154.1362 EPtot = -245676.7770 BOND = 1354.9019 ANGLE = 3803.6031 DIHED = 5414.6035 1-4 NB = 1759.9690 1-4 EEL = 24302.6375 VDWAALS = 30737.8947 EELEC = -313050.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 284773.000 TEMP(K) = 305.34 PRESS = 0.0 Etot = -195522.7192 EKtot = 50349.1511 EPtot = -245871.8703 BOND = 1402.5371 ANGLE = 3663.0799 DIHED = 5386.5638 1-4 NB = 1788.9814 1-4 EEL = 24410.6801 VDWAALS = 29737.0668 EELEC = -312260.7794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 284774.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195520.7560 EKtot = 49965.9417 EPtot = -245486.6976 BOND = 1440.0025 ANGLE = 3713.0565 DIHED = 5365.6177 1-4 NB = 1759.8781 1-4 EEL = 24360.4059 VDWAALS = 30108.3826 EELEC = -312234.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 284775.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195519.4729 EKtot = 49793.7525 EPtot = -245313.2254 BOND = 1411.1458 ANGLE = 3729.4299 DIHED = 5356.3402 1-4 NB = 1761.8119 1-4 EEL = 24370.4543 VDWAALS = 29983.5752 EELEC = -311925.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 284776.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195522.6704 EKtot = 49938.0550 EPtot = -245460.7255 BOND = 1360.3763 ANGLE = 3734.2612 DIHED = 5374.1471 1-4 NB = 1791.9468 1-4 EEL = 24337.5470 VDWAALS = 29933.6632 EELEC = -311992.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 284777.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -195521.5793 EKtot = 50183.9768 EPtot = -245705.5561 BOND = 1344.1198 ANGLE = 3737.6243 DIHED = 5389.7658 1-4 NB = 1795.7856 1-4 EEL = 24367.4916 VDWAALS = 30060.3881 EELEC = -312400.7313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 284778.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195521.3341 EKtot = 49957.6121 EPtot = -245478.9462 BOND = 1409.8480 ANGLE = 3668.5743 DIHED = 5408.4677 1-4 NB = 1777.5056 1-4 EEL = 24334.5010 VDWAALS = 30169.8046 EELEC = -312247.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 284779.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195520.4507 EKtot = 49848.7268 EPtot = -245369.1775 BOND = 1388.1707 ANGLE = 3756.3051 DIHED = 5356.4555 1-4 NB = 1748.6411 1-4 EEL = 24298.5524 VDWAALS = 29627.0616 EELEC = -311544.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 284780.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195522.3885 EKtot = 50111.2348 EPtot = -245633.6233 BOND = 1379.9094 ANGLE = 3712.3971 DIHED = 5381.9355 1-4 NB = 1777.8895 1-4 EEL = 24345.1760 VDWAALS = 29899.9689 EELEC = -312130.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 284781.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195521.2600 EKtot = 50107.1978 EPtot = -245628.4579 BOND = 1427.7499 ANGLE = 3743.4137 DIHED = 5385.5390 1-4 NB = 1797.8947 1-4 EEL = 24357.0501 VDWAALS = 29964.0480 EELEC = -312304.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 284782.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195522.8598 EKtot = 50020.0554 EPtot = -245542.9151 BOND = 1330.8030 ANGLE = 3747.7226 DIHED = 5404.3926 1-4 NB = 1780.6383 1-4 EEL = 24362.1995 VDWAALS = 29795.1999 EELEC = -311963.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 284783.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195521.5001 EKtot = 50058.3210 EPtot = -245579.8212 BOND = 1388.2894 ANGLE = 3666.3430 DIHED = 5420.3982 1-4 NB = 1808.7075 1-4 EEL = 24416.4249 VDWAALS = 29971.1591 EELEC = -312251.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 284784.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195521.5959 EKtot = 49819.3558 EPtot = -245340.9517 BOND = 1445.4418 ANGLE = 3704.8102 DIHED = 5375.6582 1-4 NB = 1785.7921 1-4 EEL = 24422.2080 VDWAALS = 29816.9535 EELEC = -311891.8155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 284785.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195521.6599 EKtot = 49937.4983 EPtot = -245459.1582 BOND = 1361.5909 ANGLE = 3718.1731 DIHED = 5427.4810 1-4 NB = 1784.3536 1-4 EEL = 24347.1446 VDWAALS = 30219.1567 EELEC = -312317.0581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 284786.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195521.8203 EKtot = 49996.7034 EPtot = -245518.5237 BOND = 1381.7291 ANGLE = 3659.5052 DIHED = 5397.9963 1-4 NB = 1786.6108 1-4 EEL = 24390.4549 VDWAALS = 30047.2647 EELEC = -312182.0848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 284787.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195521.1429 EKtot = 49847.2900 EPtot = -245368.4329 BOND = 1410.3956 ANGLE = 3745.3700 DIHED = 5434.2445 1-4 NB = 1762.0627 1-4 EEL = 24327.4196 VDWAALS = 29819.3790 EELEC = -311867.3044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 284788.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195522.1284 EKtot = 50108.2374 EPtot = -245630.3657 BOND = 1422.2777 ANGLE = 3640.2406 DIHED = 5454.4648 1-4 NB = 1815.2639 1-4 EEL = 24417.6680 VDWAALS = 29996.6209 EELEC = -312376.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 284789.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195521.3932 EKtot = 49955.7287 EPtot = -245477.1219 BOND = 1403.8445 ANGLE = 3779.0435 DIHED = 5392.7273 1-4 NB = 1783.6902 1-4 EEL = 24377.8683 VDWAALS = 29800.7696 EELEC = -312015.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 284790.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195521.1038 EKtot = 49992.2984 EPtot = -245513.4022 BOND = 1434.2236 ANGLE = 3750.1106 DIHED = 5424.6745 1-4 NB = 1795.3849 1-4 EEL = 24376.6718 VDWAALS = 29974.5116 EELEC = -312268.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 284791.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195521.6851 EKtot = 49874.9553 EPtot = -245396.6404 BOND = 1480.4839 ANGLE = 3626.5781 DIHED = 5423.0655 1-4 NB = 1755.0278 1-4 EEL = 24411.5034 VDWAALS = 29752.8854 EELEC = -311846.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 284792.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195522.6255 EKtot = 49945.4975 EPtot = -245468.1230 BOND = 1409.4984 ANGLE = 3598.5563 DIHED = 5416.0968 1-4 NB = 1789.2958 1-4 EEL = 24416.7631 VDWAALS = 30211.2637 EELEC = -312309.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 284793.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195522.4333 EKtot = 50087.6508 EPtot = -245610.0841 BOND = 1406.5275 ANGLE = 3746.5694 DIHED = 5372.3262 1-4 NB = 1775.2477 1-4 EEL = 24385.2685 VDWAALS = 30321.8834 EELEC = -312617.9067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 284794.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195523.0664 EKtot = 49990.0955 EPtot = -245513.1619 BOND = 1357.0310 ANGLE = 3737.2722 DIHED = 5385.8628 1-4 NB = 1810.8379 1-4 EEL = 24422.7225 VDWAALS = 29573.9147 EELEC = -311800.8031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 284795.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195524.5725 EKtot = 50055.1802 EPtot = -245579.7528 BOND = 1472.3273 ANGLE = 3619.3495 DIHED = 5421.7365 1-4 NB = 1780.8753 1-4 EEL = 24302.5146 VDWAALS = 29753.6120 EELEC = -311930.1680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 284796.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195521.9466 EKtot = 49807.5887 EPtot = -245329.5353 BOND = 1392.5960 ANGLE = 3763.5165 DIHED = 5367.8109 1-4 NB = 1767.8283 1-4 EEL = 24373.6308 VDWAALS = 29702.2426 EELEC = -311697.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 284797.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195520.5149 EKtot = 49698.8968 EPtot = -245219.4117 BOND = 1433.7143 ANGLE = 3818.9626 DIHED = 5409.2291 1-4 NB = 1764.4307 1-4 EEL = 24374.3998 VDWAALS = 29599.5337 EELEC = -311619.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 284798.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195521.8249 EKtot = 50046.1024 EPtot = -245567.9273 BOND = 1433.0078 ANGLE = 3753.9310 DIHED = 5403.0836 1-4 NB = 1808.9508 1-4 EEL = 24422.8858 VDWAALS = 29865.1027 EELEC = -312254.8890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 284799.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195523.8632 EKtot = 50179.0590 EPtot = -245702.9222 BOND = 1433.1768 ANGLE = 3727.3562 DIHED = 5377.4965 1-4 NB = 1795.1685 1-4 EEL = 24320.7983 VDWAALS = 29744.0107 EELEC = -312100.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 284800.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195522.3314 EKtot = 49950.2854 EPtot = -245472.6168 BOND = 1408.1057 ANGLE = 3755.6161 DIHED = 5379.7109 1-4 NB = 1786.8911 1-4 EEL = 24369.0106 VDWAALS = 30021.3578 EELEC = -312193.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 284801.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195522.2120 EKtot = 49992.3418 EPtot = -245514.5538 BOND = 1413.7393 ANGLE = 3656.2758 DIHED = 5422.0118 1-4 NB = 1833.6020 1-4 EEL = 24391.1005 VDWAALS = 29995.7754 EELEC = -312227.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 284802.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195521.2500 EKtot = 50111.7438 EPtot = -245632.9938 BOND = 1381.8414 ANGLE = 3774.5225 DIHED = 5464.2905 1-4 NB = 1778.1913 1-4 EEL = 24371.7922 VDWAALS = 30555.1354 EELEC = -312958.7670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 284803.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195522.7575 EKtot = 49958.2854 EPtot = -245481.0429 BOND = 1388.6595 ANGLE = 3747.0996 DIHED = 5396.4809 1-4 NB = 1802.3739 1-4 EEL = 24346.6814 VDWAALS = 29737.8253 EELEC = -311900.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 284804.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195522.6741 EKtot = 50014.4904 EPtot = -245537.1645 BOND = 1388.7718 ANGLE = 3754.0728 DIHED = 5386.2145 1-4 NB = 1821.1845 1-4 EEL = 24450.0317 VDWAALS = 29959.6123 EELEC = -312297.0521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 284805.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195522.4822 EKtot = 50104.9566 EPtot = -245627.4388 BOND = 1411.3777 ANGLE = 3718.4190 DIHED = 5427.2955 1-4 NB = 1808.0882 1-4 EEL = 24338.3041 VDWAALS = 29897.9695 EELEC = -312228.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 284806.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195519.6193 EKtot = 49793.4975 EPtot = -245313.1168 BOND = 1474.9660 ANGLE = 3755.7410 DIHED = 5421.7232 1-4 NB = 1772.6952 1-4 EEL = 24296.7300 VDWAALS = 30123.2305 EELEC = -312158.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 284807.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195521.6197 EKtot = 49812.0191 EPtot = -245333.6388 BOND = 1425.9361 ANGLE = 3765.0639 DIHED = 5418.0400 1-4 NB = 1803.4898 1-4 EEL = 24393.0220 VDWAALS = 29661.8591 EELEC = -311801.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 284808.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195522.5322 EKtot = 50018.7702 EPtot = -245541.3024 BOND = 1426.1239 ANGLE = 3776.4095 DIHED = 5420.4383 1-4 NB = 1750.0832 1-4 EEL = 24358.3420 VDWAALS = 29798.8701 EELEC = -312071.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 284809.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195522.5876 EKtot = 50026.5242 EPtot = -245549.1118 BOND = 1403.4357 ANGLE = 3770.7605 DIHED = 5399.9708 1-4 NB = 1796.1083 1-4 EEL = 24376.0919 VDWAALS = 30156.2281 EELEC = -312451.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 284810.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195521.5262 EKtot = 49923.7054 EPtot = -245445.2316 BOND = 1413.7138 ANGLE = 3763.4170 DIHED = 5383.3084 1-4 NB = 1773.7518 1-4 EEL = 24421.4713 VDWAALS = 29723.7709 EELEC = -311924.6648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 284811.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195521.5569 EKtot = 49921.4672 EPtot = -245443.0240 BOND = 1396.4838 ANGLE = 3739.0257 DIHED = 5428.3203 1-4 NB = 1809.2671 1-4 EEL = 24357.4677 VDWAALS = 29923.8659 EELEC = -312097.4545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 284812.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195521.4014 EKtot = 49852.7780 EPtot = -245374.1793 BOND = 1417.9449 ANGLE = 3747.7595 DIHED = 5409.6042 1-4 NB = 1822.5599 1-4 EEL = 24346.5163 VDWAALS = 30024.2525 EELEC = -312142.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 284813.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195520.2557 EKtot = 49650.3520 EPtot = -245170.6078 BOND = 1415.5725 ANGLE = 3767.1130 DIHED = 5425.6025 1-4 NB = 1790.1196 1-4 EEL = 24294.3436 VDWAALS = 30287.9927 EELEC = -312151.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 284814.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195520.3481 EKtot = 49899.6791 EPtot = -245420.0272 BOND = 1377.6679 ANGLE = 3687.5505 DIHED = 5364.2466 1-4 NB = 1787.6426 1-4 EEL = 24374.3141 VDWAALS = 30203.0934 EELEC = -312214.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 284815.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195520.5744 EKtot = 49819.1093 EPtot = -245339.6837 BOND = 1435.6009 ANGLE = 3662.1560 DIHED = 5409.4850 1-4 NB = 1767.7097 1-4 EEL = 24326.2265 VDWAALS = 30138.4830 EELEC = -312079.3447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 284816.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195521.2335 EKtot = 49860.2700 EPtot = -245381.5035 BOND = 1409.1385 ANGLE = 3677.2242 DIHED = 5370.3324 1-4 NB = 1782.4128 1-4 EEL = 24387.8910 VDWAALS = 29806.4477 EELEC = -311814.9501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 284817.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195521.0865 EKtot = 49939.2174 EPtot = -245460.3039 BOND = 1354.5997 ANGLE = 3799.8063 DIHED = 5381.7123 1-4 NB = 1808.6741 1-4 EEL = 24442.4457 VDWAALS = 29970.2909 EELEC = -312217.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 284818.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195521.6050 EKtot = 49874.4445 EPtot = -245396.0495 BOND = 1464.7630 ANGLE = 3760.5357 DIHED = 5357.7386 1-4 NB = 1748.7006 1-4 EEL = 24277.6864 VDWAALS = 30185.4699 EELEC = -312190.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 284819.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195521.7320 EKtot = 49985.6326 EPtot = -245507.3645 BOND = 1439.1320 ANGLE = 3695.2540 DIHED = 5368.5636 1-4 NB = 1795.8399 1-4 EEL = 24350.8571 VDWAALS = 29947.5670 EELEC = -312104.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 284820.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195521.2072 EKtot = 49940.8098 EPtot = -245462.0170 BOND = 1397.3884 ANGLE = 3671.6081 DIHED = 5412.2143 1-4 NB = 1790.1876 1-4 EEL = 24353.3521 VDWAALS = 29975.5905 EELEC = -312062.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 284821.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195519.1873 EKtot = 49694.9861 EPtot = -245214.1734 BOND = 1365.5915 ANGLE = 3752.3539 DIHED = 5385.3058 1-4 NB = 1790.9785 1-4 EEL = 24331.5608 VDWAALS = 29956.6521 EELEC = -311796.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 284822.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195522.6690 EKtot = 50022.8122 EPtot = -245545.4812 BOND = 1418.0565 ANGLE = 3770.7126 DIHED = 5360.8153 1-4 NB = 1761.9794 1-4 EEL = 24330.3363 VDWAALS = 29484.0554 EELEC = -311671.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 284823.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195522.0011 EKtot = 49994.0476 EPtot = -245516.0487 BOND = 1402.9384 ANGLE = 3687.1767 DIHED = 5390.0553 1-4 NB = 1779.6315 1-4 EEL = 24342.4981 VDWAALS = 29908.8991 EELEC = -312027.2478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 284824.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195520.3660 EKtot = 49861.5290 EPtot = -245381.8950 BOND = 1424.5471 ANGLE = 3783.1550 DIHED = 5374.7097 1-4 NB = 1771.2135 1-4 EEL = 24357.1973 VDWAALS = 30046.1840 EELEC = -312138.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 284825.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195520.8268 EKtot = 49795.2003 EPtot = -245316.0271 BOND = 1425.2770 ANGLE = 3734.1050 DIHED = 5362.9890 1-4 NB = 1761.2892 1-4 EEL = 24408.5689 VDWAALS = 30195.5126 EELEC = -312203.7688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 284826.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195521.0376 EKtot = 49955.9037 EPtot = -245476.9413 BOND = 1392.0779 ANGLE = 3787.0044 DIHED = 5381.1576 1-4 NB = 1801.4599 1-4 EEL = 24355.9554 VDWAALS = 30259.0368 EELEC = -312453.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 284827.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195520.9952 EKtot = 49845.8579 EPtot = -245366.8530 BOND = 1406.7641 ANGLE = 3758.9813 DIHED = 5430.9660 1-4 NB = 1784.2560 1-4 EEL = 24351.0540 VDWAALS = 30130.3474 EELEC = -312229.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 284828.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195522.0251 EKtot = 49972.5489 EPtot = -245494.5741 BOND = 1387.1984 ANGLE = 3685.6398 DIHED = 5414.3747 1-4 NB = 1769.6598 1-4 EEL = 24325.5977 VDWAALS = 29931.3414 EELEC = -312008.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 284829.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -195522.1842 EKtot = 50212.6820 EPtot = -245734.8662 BOND = 1405.6516 ANGLE = 3697.3580 DIHED = 5352.3927 1-4 NB = 1808.4541 1-4 EEL = 24387.1221 VDWAALS = 30234.2345 EELEC = -312620.0791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 284830.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195522.5404 EKtot = 49837.6364 EPtot = -245360.1768 BOND = 1376.5991 ANGLE = 3655.3341 DIHED = 5423.0042 1-4 NB = 1775.9846 1-4 EEL = 24387.4354 VDWAALS = 30061.9115 EELEC = -312040.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 284831.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195520.4716 EKtot = 49969.9572 EPtot = -245490.4288 BOND = 1428.3949 ANGLE = 3759.8746 DIHED = 5416.2174 1-4 NB = 1749.3180 1-4 EEL = 24318.3948 VDWAALS = 29753.1127 EELEC = -311915.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 284832.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195522.8241 EKtot = 49711.2729 EPtot = -245234.0970 BOND = 1403.9523 ANGLE = 3722.0923 DIHED = 5435.5158 1-4 NB = 1788.1252 1-4 EEL = 24369.4039 VDWAALS = 29482.1381 EELEC = -311435.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 284833.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195520.7973 EKtot = 49957.9829 EPtot = -245478.7802 BOND = 1368.0817 ANGLE = 3754.3329 DIHED = 5341.6521 1-4 NB = 1799.6668 1-4 EEL = 24339.7080 VDWAALS = 29930.0478 EELEC = -312012.2696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 284834.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195521.4315 EKtot = 50062.7979 EPtot = -245584.2294 BOND = 1426.3213 ANGLE = 3756.2971 DIHED = 5383.3611 1-4 NB = 1775.4998 1-4 EEL = 24310.0298 VDWAALS = 29987.7424 EELEC = -312223.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 284835.000 TEMP(K) = 304.94 PRESS = 0.0 Etot = -195523.1772 EKtot = 50283.8703 EPtot = -245807.0475 BOND = 1433.7070 ANGLE = 3765.2495 DIHED = 5387.7885 1-4 NB = 1726.2166 1-4 EEL = 24267.6505 VDWAALS = 29579.0540 EELEC = -311966.7137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 284836.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195520.3374 EKtot = 49800.2381 EPtot = -245320.5755 BOND = 1398.1615 ANGLE = 3702.6045 DIHED = 5366.5466 1-4 NB = 1765.1956 1-4 EEL = 24386.3741 VDWAALS = 29839.9391 EELEC = -311779.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 284837.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195520.8242 EKtot = 49908.9148 EPtot = -245429.7390 BOND = 1449.0803 ANGLE = 3760.5927 DIHED = 5374.9772 1-4 NB = 1761.6243 1-4 EEL = 24415.4089 VDWAALS = 29758.7435 EELEC = -311950.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 284838.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195521.0236 EKtot = 49938.3317 EPtot = -245459.3553 BOND = 1454.2756 ANGLE = 3736.8085 DIHED = 5369.8915 1-4 NB = 1791.3978 1-4 EEL = 24326.1472 VDWAALS = 30404.9402 EELEC = -312542.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 284839.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195522.5147 EKtot = 50140.9682 EPtot = -245663.4829 BOND = 1371.6579 ANGLE = 3644.1401 DIHED = 5398.6153 1-4 NB = 1750.8401 1-4 EEL = 24313.7967 VDWAALS = 29978.8048 EELEC = -312121.3378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 284840.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195519.7061 EKtot = 50105.6042 EPtot = -245625.3103 BOND = 1412.2416 ANGLE = 3798.6590 DIHED = 5325.8568 1-4 NB = 1785.1404 1-4 EEL = 24388.3677 VDWAALS = 29737.7352 EELEC = -312073.3109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 284841.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195520.8956 EKtot = 49933.4724 EPtot = -245454.3680 BOND = 1444.9100 ANGLE = 3752.3286 DIHED = 5391.3663 1-4 NB = 1791.2127 1-4 EEL = 24306.9113 VDWAALS = 30024.9116 EELEC = -312166.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 284842.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195521.8301 EKtot = 49783.1678 EPtot = -245304.9980 BOND = 1392.1729 ANGLE = 3663.5534 DIHED = 5391.1762 1-4 NB = 1776.8009 1-4 EEL = 24382.3637 VDWAALS = 29726.8089 EELEC = -311637.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 284843.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195520.9149 EKtot = 49849.8039 EPtot = -245370.7188 BOND = 1383.0336 ANGLE = 3787.4029 DIHED = 5377.4636 1-4 NB = 1765.8999 1-4 EEL = 24377.0116 VDWAALS = 29863.2439 EELEC = -311924.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 284844.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195521.4770 EKtot = 50015.0126 EPtot = -245536.4896 BOND = 1401.2899 ANGLE = 3704.9261 DIHED = 5391.9341 1-4 NB = 1752.2654 1-4 EEL = 24360.8558 VDWAALS = 29958.6663 EELEC = -312106.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 284845.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195521.8323 EKtot = 50001.6817 EPtot = -245523.5140 BOND = 1402.0341 ANGLE = 3715.1342 DIHED = 5414.3416 1-4 NB = 1776.8667 1-4 EEL = 24369.4868 VDWAALS = 30345.7501 EELEC = -312547.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 284846.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195519.3663 EKtot = 49883.0816 EPtot = -245402.4479 BOND = 1430.2881 ANGLE = 3786.7322 DIHED = 5412.2998 1-4 NB = 1765.8009 1-4 EEL = 24409.8915 VDWAALS = 30154.4191 EELEC = -312361.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 284847.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195521.1626 EKtot = 49806.4949 EPtot = -245327.6575 BOND = 1389.9143 ANGLE = 3740.3006 DIHED = 5437.1840 1-4 NB = 1777.5612 1-4 EEL = 24266.3420 VDWAALS = 30071.0878 EELEC = -312010.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 284848.000 TEMP(K) = 304.70 PRESS = 0.0 Etot = -195521.4071 EKtot = 50244.2347 EPtot = -245765.6419 BOND = 1441.8690 ANGLE = 3744.5111 DIHED = 5418.4038 1-4 NB = 1758.1398 1-4 EEL = 24272.4509 VDWAALS = 30052.3342 EELEC = -312453.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 284849.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195523.6270 EKtot = 50120.8241 EPtot = -245644.4512 BOND = 1436.5495 ANGLE = 3668.7466 DIHED = 5456.0908 1-4 NB = 1766.8498 1-4 EEL = 24320.0515 VDWAALS = 30059.2841 EELEC = -312352.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 284850.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195522.4323 EKtot = 49921.1897 EPtot = -245443.6220 BOND = 1451.0625 ANGLE = 3701.4047 DIHED = 5398.5208 1-4 NB = 1769.0325 1-4 EEL = 24335.2437 VDWAALS = 29955.0947 EELEC = -312053.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 284851.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195521.4232 EKtot = 49974.1601 EPtot = -245495.5833 BOND = 1378.0648 ANGLE = 3729.3491 DIHED = 5420.7537 1-4 NB = 1772.2037 1-4 EEL = 24418.2161 VDWAALS = 30184.3696 EELEC = -312398.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 284852.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -195521.3751 EKtot = 50142.6313 EPtot = -245664.0064 BOND = 1447.4718 ANGLE = 3739.3320 DIHED = 5405.7374 1-4 NB = 1753.3843 1-4 EEL = 24381.1731 VDWAALS = 30119.8860 EELEC = -312510.9911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 284853.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195522.5755 EKtot = 49878.4782 EPtot = -245401.0537 BOND = 1367.4625 ANGLE = 3738.8192 DIHED = 5418.5967 1-4 NB = 1804.1779 1-4 EEL = 24416.2239 VDWAALS = 29574.1580 EELEC = -311720.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 284854.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195521.8534 EKtot = 49872.8479 EPtot = -245394.7013 BOND = 1365.5906 ANGLE = 3780.4719 DIHED = 5424.1610 1-4 NB = 1800.0004 1-4 EEL = 24342.6816 VDWAALS = 30157.5906 EELEC = -312265.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 284855.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195521.6226 EKtot = 49934.4367 EPtot = -245456.0593 BOND = 1389.0342 ANGLE = 3806.8150 DIHED = 5359.8807 1-4 NB = 1779.8185 1-4 EEL = 24338.9578 VDWAALS = 30186.7960 EELEC = -312317.3615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 284856.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195521.8735 EKtot = 49953.5723 EPtot = -245475.4458 BOND = 1369.6612 ANGLE = 3730.6044 DIHED = 5408.8326 1-4 NB = 1800.7898 1-4 EEL = 24374.1401 VDWAALS = 29928.6416 EELEC = -312088.1154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 284857.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195521.3644 EKtot = 50000.0270 EPtot = -245521.3914 BOND = 1428.8937 ANGLE = 3747.3119 DIHED = 5394.4992 1-4 NB = 1795.3674 1-4 EEL = 24399.0638 VDWAALS = 30200.6903 EELEC = -312487.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 284858.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195521.4307 EKtot = 49682.9649 EPtot = -245204.3956 BOND = 1406.3588 ANGLE = 3761.0201 DIHED = 5396.2906 1-4 NB = 1765.3011 1-4 EEL = 24365.1244 VDWAALS = 29583.0932 EELEC = -311481.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 284859.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195521.5136 EKtot = 49959.6080 EPtot = -245481.1216 BOND = 1406.1993 ANGLE = 3654.7176 DIHED = 5378.6462 1-4 NB = 1760.1427 1-4 EEL = 24403.1586 VDWAALS = 29666.2615 EELEC = -311750.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 284860.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195521.1593 EKtot = 49901.9936 EPtot = -245423.1528 BOND = 1411.4701 ANGLE = 3759.9018 DIHED = 5382.9804 1-4 NB = 1759.3519 1-4 EEL = 24334.1961 VDWAALS = 29837.8006 EELEC = -311908.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 284861.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195520.6523 EKtot = 49844.8687 EPtot = -245365.5210 BOND = 1375.8795 ANGLE = 3651.8934 DIHED = 5382.6987 1-4 NB = 1780.9376 1-4 EEL = 24365.1602 VDWAALS = 29912.0496 EELEC = -311834.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 284862.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -195520.1544 EKtot = 49651.2650 EPtot = -245171.4194 BOND = 1418.7718 ANGLE = 3762.7242 DIHED = 5340.7427 1-4 NB = 1791.8189 1-4 EEL = 24382.3913 VDWAALS = 29831.7122 EELEC = -311699.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 284863.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195521.6086 EKtot = 49981.0708 EPtot = -245502.6794 BOND = 1388.9459 ANGLE = 3650.3246 DIHED = 5406.4019 1-4 NB = 1790.4192 1-4 EEL = 24396.8068 VDWAALS = 29915.5695 EELEC = -312051.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 284864.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195519.8622 EKtot = 49779.5854 EPtot = -245299.4475 BOND = 1439.1606 ANGLE = 3722.4240 DIHED = 5384.8612 1-4 NB = 1775.0384 1-4 EEL = 24466.5014 VDWAALS = 29842.0938 EELEC = -311929.5269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 284865.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195520.1404 EKtot = 50089.9695 EPtot = -245610.1100 BOND = 1464.6483 ANGLE = 3709.7374 DIHED = 5371.6774 1-4 NB = 1745.2448 1-4 EEL = 24333.9617 VDWAALS = 30298.9248 EELEC = -312534.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 284866.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195521.2734 EKtot = 49863.1958 EPtot = -245384.4693 BOND = 1395.6336 ANGLE = 3675.8797 DIHED = 5408.0437 1-4 NB = 1787.0463 1-4 EEL = 24357.8570 VDWAALS = 29560.2449 EELEC = -311569.1746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 284867.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195522.1983 EKtot = 49840.4768 EPtot = -245362.6752 BOND = 1420.4559 ANGLE = 3670.9701 DIHED = 5345.3843 1-4 NB = 1795.0318 1-4 EEL = 24358.8490 VDWAALS = 29780.7132 EELEC = -311734.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 284868.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195521.8255 EKtot = 49857.4857 EPtot = -245379.3112 BOND = 1401.3363 ANGLE = 3687.0352 DIHED = 5360.7449 1-4 NB = 1791.1994 1-4 EEL = 24366.9199 VDWAALS = 29875.5705 EELEC = -311862.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 284869.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195521.1963 EKtot = 49882.5470 EPtot = -245403.7433 BOND = 1348.4615 ANGLE = 3638.6220 DIHED = 5379.6859 1-4 NB = 1829.6925 1-4 EEL = 24431.2094 VDWAALS = 29519.9203 EELEC = -311551.3348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 284870.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -195521.2336 EKtot = 50152.2926 EPtot = -245673.5262 BOND = 1322.3855 ANGLE = 3722.2543 DIHED = 5389.2046 1-4 NB = 1809.5469 1-4 EEL = 24429.0035 VDWAALS = 29738.6289 EELEC = -312084.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 284871.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195522.4880 EKtot = 49881.8151 EPtot = -245404.3032 BOND = 1403.7885 ANGLE = 3665.3308 DIHED = 5363.0167 1-4 NB = 1795.7993 1-4 EEL = 24358.1925 VDWAALS = 29907.6084 EELEC = -311898.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 284872.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195519.5557 EKtot = 49743.8839 EPtot = -245263.4395 BOND = 1426.2355 ANGLE = 3719.5121 DIHED = 5426.2784 1-4 NB = 1765.8949 1-4 EEL = 24356.4909 VDWAALS = 29563.1801 EELEC = -311521.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 284873.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -195521.7901 EKtot = 50192.9627 EPtot = -245714.7527 BOND = 1415.3868 ANGLE = 3717.6621 DIHED = 5375.0980 1-4 NB = 1801.1101 1-4 EEL = 24394.8878 VDWAALS = 29738.2521 EELEC = -312157.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 284874.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195521.7898 EKtot = 49912.3928 EPtot = -245434.1826 BOND = 1374.5469 ANGLE = 3762.2150 DIHED = 5383.5334 1-4 NB = 1806.0349 1-4 EEL = 24385.5406 VDWAALS = 29806.1763 EELEC = -311952.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 284875.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195521.4821 EKtot = 49832.7865 EPtot = -245354.2686 BOND = 1412.7462 ANGLE = 3727.6400 DIHED = 5421.6853 1-4 NB = 1803.7530 1-4 EEL = 24369.3711 VDWAALS = 29873.2777 EELEC = -311962.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 284876.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195520.4062 EKtot = 49853.2784 EPtot = -245373.6847 BOND = 1479.3239 ANGLE = 3749.3453 DIHED = 5368.5407 1-4 NB = 1765.4635 1-4 EEL = 24349.7507 VDWAALS = 30098.0041 EELEC = -312184.1128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 284877.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195522.5601 EKtot = 49767.9984 EPtot = -245290.5585 BOND = 1436.1713 ANGLE = 3656.0650 DIHED = 5342.0484 1-4 NB = 1779.5040 1-4 EEL = 24405.2176 VDWAALS = 29591.7211 EELEC = -311501.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 284878.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195520.0150 EKtot = 49723.8090 EPtot = -245243.8240 BOND = 1390.2549 ANGLE = 3746.8307 DIHED = 5338.3838 1-4 NB = 1797.6484 1-4 EEL = 24361.4020 VDWAALS = 29696.8104 EELEC = -311575.1541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 284879.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195521.5309 EKtot = 50089.3724 EPtot = -245610.9033 BOND = 1419.3701 ANGLE = 3785.0465 DIHED = 5363.6169 1-4 NB = 1769.1246 1-4 EEL = 24377.7624 VDWAALS = 30045.4868 EELEC = -312371.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 284880.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195521.6809 EKtot = 49940.0354 EPtot = -245461.7163 BOND = 1379.4558 ANGLE = 3780.9871 DIHED = 5353.6478 1-4 NB = 1798.4217 1-4 EEL = 24340.5708 VDWAALS = 29684.7168 EELEC = -311799.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 284881.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195521.4072 EKtot = 49895.1757 EPtot = -245416.5829 BOND = 1357.7305 ANGLE = 3696.7428 DIHED = 5401.4828 1-4 NB = 1787.6613 1-4 EEL = 24456.9165 VDWAALS = 29502.6544 EELEC = -311619.7712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 284882.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195522.2617 EKtot = 49668.1239 EPtot = -245190.3857 BOND = 1371.8467 ANGLE = 3700.2226 DIHED = 5373.5116 1-4 NB = 1805.8212 1-4 EEL = 24451.4682 VDWAALS = 29845.0476 EELEC = -311738.3034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 284883.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195521.1220 EKtot = 50039.4902 EPtot = -245560.6122 BOND = 1410.8509 ANGLE = 3705.8317 DIHED = 5408.6276 1-4 NB = 1765.7103 1-4 EEL = 24327.5151 VDWAALS = 30155.5938 EELEC = -312334.7415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 284884.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195521.1739 EKtot = 49900.5329 EPtot = -245421.7069 BOND = 1400.0925 ANGLE = 3756.0670 DIHED = 5371.3111 1-4 NB = 1797.1783 1-4 EEL = 24388.0085 VDWAALS = 29812.2708 EELEC = -311946.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 284885.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195522.7853 EKtot = 49951.2676 EPtot = -245474.0529 BOND = 1368.7070 ANGLE = 3626.5226 DIHED = 5384.8819 1-4 NB = 1801.2062 1-4 EEL = 24442.1902 VDWAALS = 30055.9490 EELEC = -312153.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 284886.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195521.9214 EKtot = 49910.2525 EPtot = -245432.1739 BOND = 1432.0796 ANGLE = 3693.9178 DIHED = 5392.3507 1-4 NB = 1803.2032 1-4 EEL = 24318.7424 VDWAALS = 29649.1889 EELEC = -311721.6564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 284887.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195521.5934 EKtot = 49794.8738 EPtot = -245316.4672 BOND = 1417.3897 ANGLE = 3712.2469 DIHED = 5421.6390 1-4 NB = 1771.3583 1-4 EEL = 24333.1828 VDWAALS = 29875.7122 EELEC = -311847.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 284888.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195521.3868 EKtot = 50061.0025 EPtot = -245582.3893 BOND = 1366.1505 ANGLE = 3660.2807 DIHED = 5375.5523 1-4 NB = 1794.2550 1-4 EEL = 24437.1721 VDWAALS = 29682.5882 EELEC = -311898.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 284889.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195521.0086 EKtot = 49888.4906 EPtot = -245409.4992 BOND = 1378.9707 ANGLE = 3722.1628 DIHED = 5386.1189 1-4 NB = 1766.4705 1-4 EEL = 24373.5011 VDWAALS = 29884.9741 EELEC = -311921.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 284890.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195521.9472 EKtot = 49824.3215 EPtot = -245346.2687 BOND = 1419.8737 ANGLE = 3641.1597 DIHED = 5382.0731 1-4 NB = 1779.6931 1-4 EEL = 24401.0208 VDWAALS = 29929.6833 EELEC = -311899.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 284891.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195520.6866 EKtot = 49839.2831 EPtot = -245359.9697 BOND = 1371.6466 ANGLE = 3672.4846 DIHED = 5375.6548 1-4 NB = 1782.9108 1-4 EEL = 24347.2748 VDWAALS = 29952.0453 EELEC = -311861.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 284892.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195520.1934 EKtot = 49853.8730 EPtot = -245374.0664 BOND = 1392.9919 ANGLE = 3643.5401 DIHED = 5412.2551 1-4 NB = 1791.0438 1-4 EEL = 24366.4291 VDWAALS = 29510.0911 EELEC = -311490.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 284893.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -195519.5981 EKtot = 50151.3757 EPtot = -245670.9738 BOND = 1392.5401 ANGLE = 3717.6651 DIHED = 5380.4387 1-4 NB = 1766.4463 1-4 EEL = 24309.8569 VDWAALS = 30191.8649 EELEC = -312429.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 284894.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195521.9829 EKtot = 50180.5945 EPtot = -245702.5773 BOND = 1390.9393 ANGLE = 3696.6484 DIHED = 5404.0409 1-4 NB = 1735.4438 1-4 EEL = 24367.6401 VDWAALS = 30335.4326 EELEC = -312632.7225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 284895.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195520.0588 EKtot = 49781.1687 EPtot = -245301.2275 BOND = 1368.3561 ANGLE = 3594.7426 DIHED = 5393.7223 1-4 NB = 1807.1564 1-4 EEL = 24376.5250 VDWAALS = 29883.2747 EELEC = -311725.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 284896.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195521.1184 EKtot = 49949.5681 EPtot = -245470.6865 BOND = 1387.5970 ANGLE = 3653.2505 DIHED = 5427.0060 1-4 NB = 1808.5851 1-4 EEL = 24440.9041 VDWAALS = 29780.8595 EELEC = -311968.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 284897.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195521.6091 EKtot = 49853.5257 EPtot = -245375.1348 BOND = 1360.3933 ANGLE = 3679.1611 DIHED = 5392.4590 1-4 NB = 1780.8526 1-4 EEL = 24384.0709 VDWAALS = 29953.7770 EELEC = -311925.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 284898.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195522.0204 EKtot = 50027.2272 EPtot = -245549.2477 BOND = 1357.6745 ANGLE = 3687.2266 DIHED = 5341.7229 1-4 NB = 1796.2913 1-4 EEL = 24457.0717 VDWAALS = 30077.4417 EELEC = -312266.6764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 284899.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195520.7413 EKtot = 49973.3662 EPtot = -245494.1075 BOND = 1410.0173 ANGLE = 3686.2408 DIHED = 5418.5658 1-4 NB = 1787.4348 1-4 EEL = 24377.0129 VDWAALS = 30115.0582 EELEC = -312288.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 284900.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195520.9666 EKtot = 50024.0098 EPtot = -245544.9763 BOND = 1381.7861 ANGLE = 3690.9171 DIHED = 5403.0796 1-4 NB = 1792.4703 1-4 EEL = 24386.5558 VDWAALS = 29862.5366 EELEC = -312062.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 284901.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195520.2380 EKtot = 49797.5583 EPtot = -245317.7963 BOND = 1387.0271 ANGLE = 3736.0062 DIHED = 5369.3242 1-4 NB = 1804.5411 1-4 EEL = 24379.2216 VDWAALS = 29793.1288 EELEC = -311787.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 284902.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195520.8354 EKtot = 49786.1562 EPtot = -245306.9916 BOND = 1432.2906 ANGLE = 3699.7233 DIHED = 5371.1768 1-4 NB = 1763.7049 1-4 EEL = 24291.4398 VDWAALS = 29970.8593 EELEC = -311836.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 284903.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195521.4803 EKtot = 49738.5751 EPtot = -245260.0554 BOND = 1435.0161 ANGLE = 3701.3974 DIHED = 5402.3147 1-4 NB = 1772.4444 1-4 EEL = 24386.8459 VDWAALS = 29573.4027 EELEC = -311531.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 284904.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -195522.3132 EKtot = 50174.7997 EPtot = -245697.1129 BOND = 1401.2261 ANGLE = 3714.6908 DIHED = 5386.7878 1-4 NB = 1803.0679 1-4 EEL = 24391.9358 VDWAALS = 30190.9393 EELEC = -312585.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 284905.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195521.0714 EKtot = 49911.1192 EPtot = -245432.1906 BOND = 1392.3308 ANGLE = 3729.7675 DIHED = 5393.1259 1-4 NB = 1798.1860 1-4 EEL = 24434.8100 VDWAALS = 29942.1079 EELEC = -312122.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 284906.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195520.7999 EKtot = 49849.4673 EPtot = -245370.2672 BOND = 1440.4819 ANGLE = 3643.2839 DIHED = 5411.3777 1-4 NB = 1759.0818 1-4 EEL = 24435.6767 VDWAALS = 29851.7813 EELEC = -311911.9505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 284907.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -195521.0808 EKtot = 49637.5002 EPtot = -245158.5810 BOND = 1382.4087 ANGLE = 3721.9282 DIHED = 5395.9763 1-4 NB = 1776.7037 1-4 EEL = 24389.4538 VDWAALS = 30164.6238 EELEC = -311989.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 284908.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195521.2980 EKtot = 49861.2317 EPtot = -245382.5297 BOND = 1414.0473 ANGLE = 3693.8710 DIHED = 5415.7626 1-4 NB = 1770.8820 1-4 EEL = 24450.4673 VDWAALS = 29819.4400 EELEC = -311946.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 284909.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195521.7808 EKtot = 49939.5963 EPtot = -245461.3771 BOND = 1346.1664 ANGLE = 3715.1381 DIHED = 5403.7589 1-4 NB = 1793.6691 1-4 EEL = 24394.0323 VDWAALS = 30268.1352 EELEC = -312382.2771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 284910.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -195521.1827 EKtot = 49634.0524 EPtot = -245155.2350 BOND = 1342.8277 ANGLE = 3639.8197 DIHED = 5389.6267 1-4 NB = 1829.8300 1-4 EEL = 24503.7499 VDWAALS = 29371.9819 EELEC = -311233.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 284911.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -195521.5393 EKtot = 50191.4367 EPtot = -245712.9760 BOND = 1342.5725 ANGLE = 3755.4831 DIHED = 5417.9627 1-4 NB = 1790.4923 1-4 EEL = 24399.4967 VDWAALS = 29662.6010 EELEC = -312081.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 284912.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195520.8445 EKtot = 49762.6091 EPtot = -245283.4535 BOND = 1429.0154 ANGLE = 3665.0986 DIHED = 5392.9404 1-4 NB = 1793.4898 1-4 EEL = 24407.7385 VDWAALS = 30049.2328 EELEC = -312020.9690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 284913.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195520.7153 EKtot = 49945.4615 EPtot = -245466.1767 BOND = 1428.3596 ANGLE = 3740.3002 DIHED = 5399.3133 1-4 NB = 1749.1151 1-4 EEL = 24414.3327 VDWAALS = 29628.8865 EELEC = -311826.4840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 284914.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195522.1008 EKtot = 50090.3821 EPtot = -245612.4829 BOND = 1399.6011 ANGLE = 3672.4212 DIHED = 5435.1081 1-4 NB = 1745.2453 1-4 EEL = 24321.7370 VDWAALS = 29785.7289 EELEC = -311972.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 284915.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195522.2387 EKtot = 49784.5997 EPtot = -245306.8384 BOND = 1395.5695 ANGLE = 3742.9045 DIHED = 5402.3415 1-4 NB = 1784.2354 1-4 EEL = 24371.5899 VDWAALS = 29926.4285 EELEC = -311929.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 284916.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195519.9327 EKtot = 49876.5486 EPtot = -245396.4813 BOND = 1412.8016 ANGLE = 3886.0599 DIHED = 5360.4789 1-4 NB = 1757.5806 1-4 EEL = 24379.2043 VDWAALS = 29709.0656 EELEC = -311901.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 284917.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195522.1100 EKtot = 49894.9365 EPtot = -245417.0465 BOND = 1460.1742 ANGLE = 3712.8342 DIHED = 5390.8266 1-4 NB = 1789.2278 1-4 EEL = 24394.3331 VDWAALS = 29673.8828 EELEC = -311838.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 284918.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195522.1366 EKtot = 49794.4560 EPtot = -245316.5926 BOND = 1386.7652 ANGLE = 3777.2507 DIHED = 5391.0574 1-4 NB = 1802.1099 1-4 EEL = 24495.1619 VDWAALS = 30017.5969 EELEC = -312186.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 284919.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195521.0955 EKtot = 49731.6937 EPtot = -245252.7892 BOND = 1380.9976 ANGLE = 3789.4515 DIHED = 5369.2510 1-4 NB = 1817.5205 1-4 EEL = 24431.7381 VDWAALS = 29947.8622 EELEC = -311989.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 284920.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195522.9143 EKtot = 49742.6657 EPtot = -245265.5800 BOND = 1382.5088 ANGLE = 3757.0152 DIHED = 5362.8699 1-4 NB = 1777.6318 1-4 EEL = 24401.3291 VDWAALS = 29490.8080 EELEC = -311437.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 284921.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195522.4859 EKtot = 49849.1319 EPtot = -245371.6179 BOND = 1385.5392 ANGLE = 3683.0730 DIHED = 5362.8021 1-4 NB = 1814.5778 1-4 EEL = 24399.6485 VDWAALS = 29546.2045 EELEC = -311563.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 284922.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -195522.9968 EKtot = 49678.7605 EPtot = -245201.7573 BOND = 1402.0992 ANGLE = 3717.1964 DIHED = 5399.0575 1-4 NB = 1833.3464 1-4 EEL = 24408.7430 VDWAALS = 29643.2477 EELEC = -311605.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 284923.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -195520.9516 EKtot = 49624.2127 EPtot = -245145.1643 BOND = 1418.8160 ANGLE = 3838.5549 DIHED = 5347.9997 1-4 NB = 1794.9777 1-4 EEL = 24383.7920 VDWAALS = 29657.8447 EELEC = -311587.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 284924.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195521.6873 EKtot = 49973.5347 EPtot = -245495.2220 BOND = 1386.5115 ANGLE = 3650.1219 DIHED = 5390.2309 1-4 NB = 1787.0750 1-4 EEL = 24415.8854 VDWAALS = 29692.3443 EELEC = -311817.3910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 284925.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195523.1900 EKtot = 50100.6838 EPtot = -245623.8738 BOND = 1366.2470 ANGLE = 3619.6768 DIHED = 5354.8300 1-4 NB = 1788.4260 1-4 EEL = 24494.7567 VDWAALS = 30003.5688 EELEC = -312251.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 284926.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195522.1378 EKtot = 50121.5916 EPtot = -245643.7294 BOND = 1363.0428 ANGLE = 3731.5022 DIHED = 5382.4011 1-4 NB = 1761.2151 1-4 EEL = 24441.4677 VDWAALS = 29670.7068 EELEC = -311994.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 284927.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195522.4851 EKtot = 49822.4804 EPtot = -245344.9655 BOND = 1395.6964 ANGLE = 3659.4386 DIHED = 5339.2436 1-4 NB = 1778.0710 1-4 EEL = 24376.5286 VDWAALS = 29629.6874 EELEC = -311523.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 284928.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195522.7388 EKtot = 49981.2800 EPtot = -245504.0188 BOND = 1374.1931 ANGLE = 3651.9278 DIHED = 5399.2386 1-4 NB = 1794.4006 1-4 EEL = 24408.2488 VDWAALS = 29886.4377 EELEC = -312018.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 284929.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195522.2749 EKtot = 49952.1791 EPtot = -245474.4540 BOND = 1401.0358 ANGLE = 3715.9771 DIHED = 5400.3298 1-4 NB = 1772.3051 1-4 EEL = 24349.2307 VDWAALS = 29766.7442 EELEC = -311880.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 284930.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195521.6278 EKtot = 49780.1780 EPtot = -245301.8058 BOND = 1353.8848 ANGLE = 3688.8612 DIHED = 5408.7546 1-4 NB = 1780.0098 1-4 EEL = 24477.8612 VDWAALS = 29874.8247 EELEC = -311886.0022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 284931.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195522.1255 EKtot = 49909.1764 EPtot = -245431.3018 BOND = 1353.8658 ANGLE = 3694.6542 DIHED = 5406.1176 1-4 NB = 1777.6088 1-4 EEL = 24400.0434 VDWAALS = 29895.0190 EELEC = -311958.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 284932.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195523.6358 EKtot = 49897.2732 EPtot = -245420.9090 BOND = 1381.6672 ANGLE = 3717.4379 DIHED = 5384.3445 1-4 NB = 1794.3273 1-4 EEL = 24413.0729 VDWAALS = 29640.5386 EELEC = -311752.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 284933.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -195520.4890 EKtot = 49589.8385 EPtot = -245110.3275 BOND = 1452.8968 ANGLE = 3772.3155 DIHED = 5408.7509 1-4 NB = 1785.9315 1-4 EEL = 24404.3534 VDWAALS = 29777.1274 EELEC = -311711.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 284934.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195521.0871 EKtot = 49884.6659 EPtot = -245405.7530 BOND = 1428.2038 ANGLE = 3677.9892 DIHED = 5419.9252 1-4 NB = 1775.8545 1-4 EEL = 24356.9849 VDWAALS = 29419.4382 EELEC = -311484.1488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 284935.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195521.4481 EKtot = 49806.1110 EPtot = -245327.5590 BOND = 1372.2082 ANGLE = 3774.1876 DIHED = 5375.0500 1-4 NB = 1771.9469 1-4 EEL = 24428.2814 VDWAALS = 29758.3954 EELEC = -311807.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 284936.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195520.9465 EKtot = 49902.9401 EPtot = -245423.8866 BOND = 1411.7116 ANGLE = 3743.6099 DIHED = 5375.0134 1-4 NB = 1761.0962 1-4 EEL = 24372.6643 VDWAALS = 30100.2266 EELEC = -312188.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 284937.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195522.3345 EKtot = 49877.3627 EPtot = -245399.6972 BOND = 1436.7104 ANGLE = 3725.9813 DIHED = 5411.6778 1-4 NB = 1739.9759 1-4 EEL = 24356.5589 VDWAALS = 30590.2764 EELEC = -312660.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 284938.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195520.7508 EKtot = 50138.0505 EPtot = -245658.8013 BOND = 1439.3501 ANGLE = 3734.8518 DIHED = 5395.4845 1-4 NB = 1758.1027 1-4 EEL = 24307.6444 VDWAALS = 30456.2042 EELEC = -312750.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 284939.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195521.7933 EKtot = 50104.7152 EPtot = -245626.5085 BOND = 1394.4110 ANGLE = 3711.4510 DIHED = 5392.8350 1-4 NB = 1777.9619 1-4 EEL = 24435.3355 VDWAALS = 30087.7681 EELEC = -312426.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 284940.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195521.4193 EKtot = 49886.7384 EPtot = -245408.1577 BOND = 1399.5001 ANGLE = 3683.2353 DIHED = 5352.0469 1-4 NB = 1799.2505 1-4 EEL = 24385.0242 VDWAALS = 29756.7343 EELEC = -311783.9491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 284941.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195520.7787 EKtot = 49762.7478 EPtot = -245283.5265 BOND = 1414.0116 ANGLE = 3718.0441 DIHED = 5414.3845 1-4 NB = 1782.3242 1-4 EEL = 24365.3136 VDWAALS = 29645.6931 EELEC = -311623.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 284942.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195521.9645 EKtot = 49896.0955 EPtot = -245418.0600 BOND = 1384.9580 ANGLE = 3734.0536 DIHED = 5373.3256 1-4 NB = 1778.9164 1-4 EEL = 24460.0899 VDWAALS = 30018.1235 EELEC = -312167.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 284943.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195520.3931 EKtot = 49813.7693 EPtot = -245334.1624 BOND = 1393.5166 ANGLE = 3780.7306 DIHED = 5392.9237 1-4 NB = 1771.7044 1-4 EEL = 24381.5162 VDWAALS = 29934.5641 EELEC = -311989.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 284944.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195521.2308 EKtot = 50117.3329 EPtot = -245638.5637 BOND = 1409.9904 ANGLE = 3695.0892 DIHED = 5352.6809 1-4 NB = 1784.7959 1-4 EEL = 24376.6526 VDWAALS = 30058.4040 EELEC = -312316.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 284945.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -195523.6954 EKtot = 50192.8539 EPtot = -245716.5493 BOND = 1381.8745 ANGLE = 3663.8075 DIHED = 5382.6971 1-4 NB = 1801.7879 1-4 EEL = 24370.6690 VDWAALS = 29542.6129 EELEC = -311859.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 284946.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195519.0070 EKtot = 49868.8824 EPtot = -245387.8894 BOND = 1379.4683 ANGLE = 3712.9562 DIHED = 5397.2935 1-4 NB = 1741.8076 1-4 EEL = 24374.0253 VDWAALS = 30082.1958 EELEC = -312075.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 284947.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195520.8910 EKtot = 49732.0252 EPtot = -245252.9162 BOND = 1436.4983 ANGLE = 3577.7574 DIHED = 5359.1793 1-4 NB = 1818.9692 1-4 EEL = 24425.9158 VDWAALS = 29863.5436 EELEC = -311734.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 284948.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195519.8401 EKtot = 49690.3493 EPtot = -245210.1895 BOND = 1362.7030 ANGLE = 3702.1866 DIHED = 5363.0102 1-4 NB = 1837.6009 1-4 EEL = 24369.0474 VDWAALS = 30166.3568 EELEC = -312011.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 284949.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195521.6985 EKtot = 49843.8629 EPtot = -245365.5614 BOND = 1378.7733 ANGLE = 3797.2369 DIHED = 5365.6302 1-4 NB = 1791.0497 1-4 EEL = 24453.7832 VDWAALS = 29986.1696 EELEC = -312138.2044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 284950.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195520.4788 EKtot = 49836.0199 EPtot = -245356.4987 BOND = 1389.2572 ANGLE = 3771.9413 DIHED = 5394.0354 1-4 NB = 1749.7375 1-4 EEL = 24291.7440 VDWAALS = 29703.3252 EELEC = -311656.5393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 284951.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195520.0690 EKtot = 49828.2660 EPtot = -245348.3350 BOND = 1444.7916 ANGLE = 3741.8270 DIHED = 5389.1239 1-4 NB = 1773.0145 1-4 EEL = 24356.1295 VDWAALS = 29670.3227 EELEC = -311723.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 284952.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195520.7442 EKtot = 49897.9208 EPtot = -245418.6651 BOND = 1359.1556 ANGLE = 3683.7159 DIHED = 5376.4326 1-4 NB = 1807.9040 1-4 EEL = 24473.3084 VDWAALS = 29848.2280 EELEC = -311967.4096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 284953.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195520.8574 EKtot = 49979.7563 EPtot = -245500.6138 BOND = 1387.5034 ANGLE = 3668.9627 DIHED = 5378.2567 1-4 NB = 1756.5567 1-4 EEL = 24423.4016 VDWAALS = 30008.6569 EELEC = -312123.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 284954.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195520.8952 EKtot = 49935.6937 EPtot = -245456.5889 BOND = 1444.3870 ANGLE = 3714.4241 DIHED = 5396.0660 1-4 NB = 1792.3612 1-4 EEL = 24450.1916 VDWAALS = 30023.0789 EELEC = -312277.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 284955.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195519.7311 EKtot = 49913.1193 EPtot = -245432.8504 BOND = 1386.3874 ANGLE = 3758.0368 DIHED = 5403.0462 1-4 NB = 1759.0837 1-4 EEL = 24399.1380 VDWAALS = 29930.6330 EELEC = -312069.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 284956.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195519.7710 EKtot = 49948.8292 EPtot = -245468.6001 BOND = 1390.6672 ANGLE = 3775.8734 DIHED = 5358.5475 1-4 NB = 1766.9898 1-4 EEL = 24412.6431 VDWAALS = 29613.2468 EELEC = -311786.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 284957.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195522.0537 EKtot = 49887.5483 EPtot = -245409.6020 BOND = 1350.0638 ANGLE = 3725.6483 DIHED = 5377.4960 1-4 NB = 1808.9811 1-4 EEL = 24422.4169 VDWAALS = 30331.0957 EELEC = -312425.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 284958.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195521.1115 EKtot = 49877.0741 EPtot = -245398.1856 BOND = 1401.5650 ANGLE = 3687.7276 DIHED = 5396.7632 1-4 NB = 1772.9347 1-4 EEL = 24405.0942 VDWAALS = 30171.7489 EELEC = -312234.0193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 284959.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195521.5770 EKtot = 49745.6922 EPtot = -245267.2692 BOND = 1403.2870 ANGLE = 3692.7327 DIHED = 5386.9803 1-4 NB = 1793.0818 1-4 EEL = 24323.3867 VDWAALS = 29688.4972 EELEC = -311555.2348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 284960.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195521.0581 EKtot = 49908.2571 EPtot = -245429.3153 BOND = 1434.2561 ANGLE = 3702.9858 DIHED = 5422.3833 1-4 NB = 1784.9580 1-4 EEL = 24421.9788 VDWAALS = 29771.2005 EELEC = -311967.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 284961.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195519.3636 EKtot = 49824.5336 EPtot = -245343.8972 BOND = 1396.4645 ANGLE = 3760.9287 DIHED = 5384.2434 1-4 NB = 1774.9205 1-4 EEL = 24369.6506 VDWAALS = 30099.0858 EELEC = -312129.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 284962.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195520.1786 EKtot = 49816.9793 EPtot = -245337.1579 BOND = 1393.6295 ANGLE = 3745.9507 DIHED = 5360.7223 1-4 NB = 1808.0783 1-4 EEL = 24377.4110 VDWAALS = 29807.6996 EELEC = -311830.6492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 284963.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195520.6404 EKtot = 49907.5274 EPtot = -245428.1678 BOND = 1426.3370 ANGLE = 3680.5195 DIHED = 5384.9621 1-4 NB = 1763.9891 1-4 EEL = 24418.2348 VDWAALS = 29851.9247 EELEC = -311954.1350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 284964.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195521.3810 EKtot = 49824.7497 EPtot = -245346.1307 BOND = 1454.3507 ANGLE = 3746.4876 DIHED = 5401.7720 1-4 NB = 1746.4962 1-4 EEL = 24339.9592 VDWAALS = 29866.0662 EELEC = -311901.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 284965.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195521.2007 EKtot = 49847.6532 EPtot = -245368.8540 BOND = 1417.6162 ANGLE = 3739.4787 DIHED = 5388.0234 1-4 NB = 1783.6284 1-4 EEL = 24415.3257 VDWAALS = 29860.9520 EELEC = -311973.8784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 284966.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195522.0640 EKtot = 49891.6319 EPtot = -245413.6959 BOND = 1385.1841 ANGLE = 3800.1747 DIHED = 5424.3101 1-4 NB = 1751.5358 1-4 EEL = 24323.6317 VDWAALS = 29860.8484 EELEC = -311959.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 284967.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195521.5598 EKtot = 49791.2585 EPtot = -245312.8183 BOND = 1454.1881 ANGLE = 3731.6995 DIHED = 5398.4267 1-4 NB = 1764.4867 1-4 EEL = 24408.8979 VDWAALS = 30039.6043 EELEC = -312110.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 284968.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195521.7474 EKtot = 49831.5289 EPtot = -245353.2763 BOND = 1345.3079 ANGLE = 3742.1310 DIHED = 5403.0161 1-4 NB = 1806.0550 1-4 EEL = 24368.1208 VDWAALS = 29958.2170 EELEC = -311976.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 284969.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195521.2487 EKtot = 49741.9522 EPtot = -245263.2009 BOND = 1441.7075 ANGLE = 3713.6066 DIHED = 5420.2219 1-4 NB = 1788.8948 1-4 EEL = 24427.5545 VDWAALS = 29251.9490 EELEC = -311307.1352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 284970.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195521.1617 EKtot = 49978.1943 EPtot = -245499.3560 BOND = 1433.9248 ANGLE = 3740.5104 DIHED = 5339.1306 1-4 NB = 1780.6324 1-4 EEL = 24374.1570 VDWAALS = 29941.3364 EELEC = -312109.0477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 284971.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -195521.4241 EKtot = 50157.4341 EPtot = -245678.8582 BOND = 1348.7626 ANGLE = 3719.8393 DIHED = 5387.7887 1-4 NB = 1808.3773 1-4 EEL = 24368.2645 VDWAALS = 29616.0442 EELEC = -311927.9348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 284972.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -195520.4787 EKtot = 49681.2634 EPtot = -245201.7421 BOND = 1376.2782 ANGLE = 3763.7832 DIHED = 5388.8947 1-4 NB = 1802.0376 1-4 EEL = 24419.0518 VDWAALS = 30095.4674 EELEC = -312047.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 284973.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195521.4007 EKtot = 50088.2883 EPtot = -245609.6889 BOND = 1428.9299 ANGLE = 3673.0420 DIHED = 5377.5240 1-4 NB = 1785.9073 1-4 EEL = 24453.0084 VDWAALS = 29646.6092 EELEC = -311974.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 284974.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195521.4213 EKtot = 49893.1191 EPtot = -245414.5404 BOND = 1366.0951 ANGLE = 3786.9691 DIHED = 5309.7235 1-4 NB = 1770.1105 1-4 EEL = 24361.2368 VDWAALS = 30155.0444 EELEC = -312163.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 284975.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195523.7290 EKtot = 49880.7674 EPtot = -245404.4965 BOND = 1418.7844 ANGLE = 3674.6639 DIHED = 5416.0961 1-4 NB = 1765.2135 1-4 EEL = 24443.2528 VDWAALS = 29448.2963 EELEC = -311570.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 284976.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195520.0862 EKtot = 49781.8000 EPtot = -245301.8862 BOND = 1440.1657 ANGLE = 3755.7610 DIHED = 5364.7047 1-4 NB = 1772.0944 1-4 EEL = 24348.4454 VDWAALS = 29568.4274 EELEC = -311551.4848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 284977.000 TEMP(K) = 304.30 PRESS = 0.0 Etot = -195521.2867 EKtot = 50177.8151 EPtot = -245699.1018 BOND = 1412.3564 ANGLE = 3757.8289 DIHED = 5401.8818 1-4 NB = 1757.0758 1-4 EEL = 24391.6378 VDWAALS = 29742.9948 EELEC = -312162.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 284978.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195520.2314 EKtot = 49942.1445 EPtot = -245462.3759 BOND = 1453.5656 ANGLE = 3671.1915 DIHED = 5405.1422 1-4 NB = 1767.2110 1-4 EEL = 24394.6123 VDWAALS = 29894.6280 EELEC = -312048.7266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 284979.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195523.4388 EKtot = 49983.9132 EPtot = -245507.3520 BOND = 1364.5435 ANGLE = 3652.8337 DIHED = 5405.0354 1-4 NB = 1786.2859 1-4 EEL = 24375.0859 VDWAALS = 29652.3690 EELEC = -311743.5052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 284980.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195522.1352 EKtot = 50031.7721 EPtot = -245553.9073 BOND = 1439.8619 ANGLE = 3694.1416 DIHED = 5384.5654 1-4 NB = 1781.9951 1-4 EEL = 24441.2939 VDWAALS = 30095.3629 EELEC = -312391.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 284981.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195519.5367 EKtot = 49777.2205 EPtot = -245296.7572 BOND = 1434.5779 ANGLE = 3672.3665 DIHED = 5427.3876 1-4 NB = 1775.6862 1-4 EEL = 24326.2418 VDWAALS = 29962.7335 EELEC = -311895.7508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 284982.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195521.3090 EKtot = 49791.8798 EPtot = -245313.1888 BOND = 1456.0432 ANGLE = 3676.4055 DIHED = 5383.7593 1-4 NB = 1760.3774 1-4 EEL = 24372.5379 VDWAALS = 29971.3937 EELEC = -311933.7057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 284983.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195522.2635 EKtot = 49883.2135 EPtot = -245405.4770 BOND = 1401.2562 ANGLE = 3692.7411 DIHED = 5376.4242 1-4 NB = 1767.0685 1-4 EEL = 24316.8003 VDWAALS = 30143.4921 EELEC = -312103.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 284984.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195520.9349 EKtot = 49913.7977 EPtot = -245434.7326 BOND = 1369.5452 ANGLE = 3689.0486 DIHED = 5366.4655 1-4 NB = 1788.8340 1-4 EEL = 24458.3382 VDWAALS = 30188.9271 EELEC = -312295.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 284985.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195520.8497 EKtot = 50047.4658 EPtot = -245568.3155 BOND = 1425.6070 ANGLE = 3675.0919 DIHED = 5389.8517 1-4 NB = 1772.5620 1-4 EEL = 24444.2460 VDWAALS = 29992.4739 EELEC = -312268.1479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 284986.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195521.3673 EKtot = 49853.5646 EPtot = -245374.9319 BOND = 1411.4628 ANGLE = 3761.6693 DIHED = 5399.4462 1-4 NB = 1780.5659 1-4 EEL = 24413.6930 VDWAALS = 29857.6356 EELEC = -311999.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 284987.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195521.8734 EKtot = 49889.0078 EPtot = -245410.8811 BOND = 1418.6016 ANGLE = 3702.0083 DIHED = 5451.1588 1-4 NB = 1793.3924 1-4 EEL = 24431.5997 VDWAALS = 29400.0593 EELEC = -311607.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 284988.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195520.8760 EKtot = 49996.7206 EPtot = -245517.5966 BOND = 1395.3132 ANGLE = 3768.8942 DIHED = 5349.8079 1-4 NB = 1758.9754 1-4 EEL = 24396.6124 VDWAALS = 29924.0716 EELEC = -312111.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 284989.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195520.7978 EKtot = 49916.6900 EPtot = -245437.4878 BOND = 1366.8376 ANGLE = 3788.5756 DIHED = 5380.3681 1-4 NB = 1780.6421 1-4 EEL = 24494.4449 VDWAALS = 30183.3955 EELEC = -312431.7516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 284990.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195522.5172 EKtot = 50126.0708 EPtot = -245648.5880 BOND = 1384.3985 ANGLE = 3702.0642 DIHED = 5364.9102 1-4 NB = 1773.7227 1-4 EEL = 24400.7921 VDWAALS = 30072.1874 EELEC = -312346.6632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 284991.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195521.7684 EKtot = 49969.3282 EPtot = -245491.0966 BOND = 1373.1642 ANGLE = 3744.2879 DIHED = 5385.8636 1-4 NB = 1779.1389 1-4 EEL = 24356.6876 VDWAALS = 29878.8133 EELEC = -312009.0522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 284992.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195521.9464 EKtot = 49984.7022 EPtot = -245506.6486 BOND = 1368.5022 ANGLE = 3712.4531 DIHED = 5396.0811 1-4 NB = 1757.5832 1-4 EEL = 24430.0712 VDWAALS = 29952.9535 EELEC = -312124.2929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 284993.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195522.2915 EKtot = 49973.6148 EPtot = -245495.9062 BOND = 1305.8204 ANGLE = 3672.0766 DIHED = 5396.9689 1-4 NB = 1815.3470 1-4 EEL = 24457.1573 VDWAALS = 29793.8035 EELEC = -311937.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 284994.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195521.4731 EKtot = 49844.1518 EPtot = -245365.6249 BOND = 1454.1952 ANGLE = 3737.1083 DIHED = 5377.7432 1-4 NB = 1745.7809 1-4 EEL = 24410.2469 VDWAALS = 29904.2707 EELEC = -311994.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 284995.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195520.7572 EKtot = 49781.8299 EPtot = -245302.5871 BOND = 1401.3775 ANGLE = 3729.0309 DIHED = 5360.4839 1-4 NB = 1792.8374 1-4 EEL = 24422.0032 VDWAALS = 29520.6262 EELEC = -311528.9462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 284996.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195522.5939 EKtot = 49984.9675 EPtot = -245507.5614 BOND = 1386.4864 ANGLE = 3703.3305 DIHED = 5407.4468 1-4 NB = 1778.0017 1-4 EEL = 24464.9641 VDWAALS = 29698.5374 EELEC = -311946.3282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 284997.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195521.9983 EKtot = 50122.4318 EPtot = -245644.4302 BOND = 1355.1588 ANGLE = 3714.3239 DIHED = 5392.9457 1-4 NB = 1748.7549 1-4 EEL = 24353.9904 VDWAALS = 30111.7865 EELEC = -312321.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 284998.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195520.9132 EKtot = 49788.8272 EPtot = -245309.7404 BOND = 1422.4037 ANGLE = 3764.7744 DIHED = 5397.8908 1-4 NB = 1775.9614 1-4 EEL = 24424.8664 VDWAALS = 30128.8541 EELEC = -312224.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 284999.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195521.5393 EKtot = 49986.3997 EPtot = -245507.9390 BOND = 1341.4548 ANGLE = 3667.0918 DIHED = 5396.0887 1-4 NB = 1776.7429 1-4 EEL = 24368.0356 VDWAALS = 29495.2186 EELEC = -311552.5715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 285000.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195520.9527 EKtot = 49749.0891 EPtot = -245270.0418 BOND = 1382.5885 ANGLE = 3697.6412 DIHED = 5421.8803 1-4 NB = 1774.1405 1-4 EEL = 24450.0891 VDWAALS = 29877.7991 EELEC = -311874.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 285001.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195522.5028 EKtot = 50013.7575 EPtot = -245536.2602 BOND = 1374.2434 ANGLE = 3697.2452 DIHED = 5415.0840 1-4 NB = 1768.1803 1-4 EEL = 24383.4492 VDWAALS = 30003.6239 EELEC = -312178.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 285002.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195520.6421 EKtot = 49942.4662 EPtot = -245463.1083 BOND = 1419.2663 ANGLE = 3703.9852 DIHED = 5363.3160 1-4 NB = 1789.8416 1-4 EEL = 24374.8990 VDWAALS = 30035.1356 EELEC = -312149.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 285003.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195519.6216 EKtot = 49672.3746 EPtot = -245191.9963 BOND = 1353.9333 ANGLE = 3769.2852 DIHED = 5395.5942 1-4 NB = 1800.5982 1-4 EEL = 24453.3448 VDWAALS = 29974.2777 EELEC = -311939.0297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 285004.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195521.5166 EKtot = 50088.8349 EPtot = -245610.3515 BOND = 1405.6602 ANGLE = 3676.0535 DIHED = 5420.6685 1-4 NB = 1765.6442 1-4 EEL = 24371.6573 VDWAALS = 30379.9467 EELEC = -312629.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 285005.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195519.9178 EKtot = 50133.0932 EPtot = -245653.0110 BOND = 1416.2446 ANGLE = 3701.1146 DIHED = 5386.5319 1-4 NB = 1766.1486 1-4 EEL = 24359.0652 VDWAALS = 30113.1647 EELEC = -312395.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 285006.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195521.6435 EKtot = 50103.1030 EPtot = -245624.7465 BOND = 1328.3479 ANGLE = 3715.7869 DIHED = 5373.2157 1-4 NB = 1791.4174 1-4 EEL = 24366.4954 VDWAALS = 29984.6872 EELEC = -312184.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 285007.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195521.4916 EKtot = 49757.0054 EPtot = -245278.4969 BOND = 1362.2309 ANGLE = 3725.6709 DIHED = 5376.3761 1-4 NB = 1770.4598 1-4 EEL = 24392.5189 VDWAALS = 29378.0847 EELEC = -311283.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 285008.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195522.0269 EKtot = 49897.4036 EPtot = -245419.4305 BOND = 1336.3588 ANGLE = 3709.5185 DIHED = 5356.0627 1-4 NB = 1788.7261 1-4 EEL = 24432.5723 VDWAALS = 29780.4440 EELEC = -311823.1128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 285009.000 TEMP(K) = 304.46 PRESS = 0.0 Etot = -195522.3805 EKtot = 50203.8054 EPtot = -245726.1860 BOND = 1367.4788 ANGLE = 3758.9318 DIHED = 5374.2854 1-4 NB = 1794.6735 1-4 EEL = 24347.7476 VDWAALS = 29942.9226 EELEC = -312312.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 285010.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195522.1491 EKtot = 49887.7525 EPtot = -245409.9016 BOND = 1358.1244 ANGLE = 3731.0637 DIHED = 5374.8111 1-4 NB = 1766.9373 1-4 EEL = 24372.6388 VDWAALS = 29539.1142 EELEC = -311552.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 285011.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195522.0847 EKtot = 49960.3129 EPtot = -245482.3975 BOND = 1443.3870 ANGLE = 3719.4105 DIHED = 5358.9698 1-4 NB = 1782.3264 1-4 EEL = 24445.1933 VDWAALS = 29984.2669 EELEC = -312215.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 285012.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195521.3640 EKtot = 49848.5557 EPtot = -245369.9197 BOND = 1413.9295 ANGLE = 3740.7280 DIHED = 5402.6293 1-4 NB = 1803.5728 1-4 EEL = 24394.8887 VDWAALS = 29670.1223 EELEC = -311795.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 285013.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195520.9026 EKtot = 49902.7929 EPtot = -245423.6954 BOND = 1380.6696 ANGLE = 3699.2140 DIHED = 5409.4881 1-4 NB = 1781.0890 1-4 EEL = 24352.5463 VDWAALS = 30131.9035 EELEC = -312178.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 285014.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195522.0026 EKtot = 49894.7721 EPtot = -245416.7747 BOND = 1375.1983 ANGLE = 3707.2069 DIHED = 5404.9740 1-4 NB = 1801.5738 1-4 EEL = 24414.5816 VDWAALS = 29653.6794 EELEC = -311773.9887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 285015.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195520.9587 EKtot = 49794.2693 EPtot = -245315.2280 BOND = 1395.6387 ANGLE = 3677.5730 DIHED = 5399.4005 1-4 NB = 1765.5473 1-4 EEL = 24377.4648 VDWAALS = 30256.3187 EELEC = -312187.1709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 285016.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195523.1447 EKtot = 49847.0716 EPtot = -245370.2163 BOND = 1411.3892 ANGLE = 3656.9975 DIHED = 5392.5485 1-4 NB = 1769.6527 1-4 EEL = 24369.3537 VDWAALS = 29394.5181 EELEC = -311364.6761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 285017.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195521.6208 EKtot = 49984.4468 EPtot = -245506.0675 BOND = 1410.6297 ANGLE = 3743.3457 DIHED = 5417.4638 1-4 NB = 1791.4365 1-4 EEL = 24402.1155 VDWAALS = 29864.8326 EELEC = -312135.8913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 285018.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195521.4551 EKtot = 50026.8506 EPtot = -245548.3057 BOND = 1425.6311 ANGLE = 3780.5818 DIHED = 5374.2056 1-4 NB = 1777.2799 1-4 EEL = 24331.2811 VDWAALS = 29903.1742 EELEC = -312140.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 285019.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195520.2967 EKtot = 49878.4337 EPtot = -245398.7303 BOND = 1414.2060 ANGLE = 3734.3120 DIHED = 5381.2027 1-4 NB = 1803.1508 1-4 EEL = 24395.5657 VDWAALS = 29936.9404 EELEC = -312064.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 285020.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195522.7490 EKtot = 49875.4937 EPtot = -245398.2427 BOND = 1420.8622 ANGLE = 3634.6233 DIHED = 5392.9648 1-4 NB = 1751.2411 1-4 EEL = 24346.0399 VDWAALS = 29256.2911 EELEC = -311200.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 285021.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195520.8856 EKtot = 49874.7526 EPtot = -245395.6383 BOND = 1373.0818 ANGLE = 3746.6817 DIHED = 5381.9200 1-4 NB = 1806.7964 1-4 EEL = 24375.1976 VDWAALS = 29751.8632 EELEC = -311831.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 285022.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195521.2752 EKtot = 49745.9706 EPtot = -245267.2458 BOND = 1322.6361 ANGLE = 3761.7234 DIHED = 5378.6216 1-4 NB = 1793.4711 1-4 EEL = 24451.8232 VDWAALS = 29583.9265 EELEC = -311559.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 285023.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -195522.8917 EKtot = 50149.8105 EPtot = -245672.7022 BOND = 1371.8406 ANGLE = 3721.2857 DIHED = 5386.7498 1-4 NB = 1770.6538 1-4 EEL = 24298.0468 VDWAALS = 29954.3831 EELEC = -312175.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 285024.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195520.5110 EKtot = 49809.6355 EPtot = -245330.1466 BOND = 1373.9693 ANGLE = 3695.1599 DIHED = 5362.2540 1-4 NB = 1783.8127 1-4 EEL = 24355.1518 VDWAALS = 30152.9633 EELEC = -312053.4576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 285025.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195521.0096 EKtot = 49881.3242 EPtot = -245402.3338 BOND = 1409.8971 ANGLE = 3750.4887 DIHED = 5376.3582 1-4 NB = 1782.9534 1-4 EEL = 24343.5681 VDWAALS = 29912.8582 EELEC = -311978.4576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 285026.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195521.0603 EKtot = 50041.0381 EPtot = -245562.0984 BOND = 1434.6762 ANGLE = 3649.7754 DIHED = 5374.5685 1-4 NB = 1765.7707 1-4 EEL = 24460.6634 VDWAALS = 30031.5468 EELEC = -312279.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 285027.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195521.9720 EKtot = 49857.0979 EPtot = -245379.0699 BOND = 1380.1754 ANGLE = 3717.0631 DIHED = 5383.5767 1-4 NB = 1775.6101 1-4 EEL = 24378.4199 VDWAALS = 30060.2754 EELEC = -312074.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 285028.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195522.3683 EKtot = 50090.9032 EPtot = -245613.2714 BOND = 1366.8222 ANGLE = 3770.2230 DIHED = 5384.4935 1-4 NB = 1790.9624 1-4 EEL = 24388.8071 VDWAALS = 29553.6627 EELEC = -311868.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 285029.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195520.1734 EKtot = 49710.6702 EPtot = -245230.8436 BOND = 1442.8087 ANGLE = 3760.2644 DIHED = 5376.4544 1-4 NB = 1781.5718 1-4 EEL = 24313.6021 VDWAALS = 30169.7149 EELEC = -312075.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 285030.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195521.2511 EKtot = 49829.7737 EPtot = -245351.0248 BOND = 1359.9960 ANGLE = 3709.8837 DIHED = 5352.0734 1-4 NB = 1764.5175 1-4 EEL = 24317.7841 VDWAALS = 29863.4261 EELEC = -311718.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 285031.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195522.0472 EKtot = 50036.4637 EPtot = -245558.5109 BOND = 1418.1860 ANGLE = 3709.0419 DIHED = 5411.3309 1-4 NB = 1724.3715 1-4 EEL = 24367.8761 VDWAALS = 29779.4564 EELEC = -311968.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 285032.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195520.7158 EKtot = 49821.5603 EPtot = -245342.2761 BOND = 1385.8864 ANGLE = 3707.9338 DIHED = 5369.1194 1-4 NB = 1812.3087 1-4 EEL = 24418.2546 VDWAALS = 29969.7131 EELEC = -312005.4921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 285033.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -195522.9878 EKtot = 50140.0310 EPtot = -245663.0189 BOND = 1398.3233 ANGLE = 3656.0369 DIHED = 5382.7815 1-4 NB = 1789.9614 1-4 EEL = 24416.0165 VDWAALS = 29682.0454 EELEC = -311988.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 285034.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195523.2220 EKtot = 49933.4907 EPtot = -245456.7127 BOND = 1395.2842 ANGLE = 3754.6274 DIHED = 5346.9236 1-4 NB = 1785.0076 1-4 EEL = 24350.2199 VDWAALS = 29909.3768 EELEC = -311998.1521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 285035.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195523.2873 EKtot = 49699.0554 EPtot = -245222.3428 BOND = 1370.5429 ANGLE = 3709.9519 DIHED = 5382.2764 1-4 NB = 1776.2027 1-4 EEL = 24414.2259 VDWAALS = 29572.8555 EELEC = -311448.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 285036.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195521.5693 EKtot = 49902.8411 EPtot = -245424.4104 BOND = 1416.9567 ANGLE = 3686.5190 DIHED = 5351.8719 1-4 NB = 1811.0259 1-4 EEL = 24383.4998 VDWAALS = 29886.9579 EELEC = -311961.2417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 285037.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195521.7903 EKtot = 49820.7410 EPtot = -245342.5313 BOND = 1416.7052 ANGLE = 3737.1683 DIHED = 5343.5968 1-4 NB = 1795.0135 1-4 EEL = 24423.1837 VDWAALS = 30196.8897 EELEC = -312255.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 285038.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195521.0600 EKtot = 49889.8521 EPtot = -245410.9121 BOND = 1468.6491 ANGLE = 3692.9364 DIHED = 5357.3902 1-4 NB = 1767.1506 1-4 EEL = 24372.9841 VDWAALS = 29504.3169 EELEC = -311574.3394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 285039.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195521.5629 EKtot = 49857.9331 EPtot = -245379.4960 BOND = 1361.6074 ANGLE = 3753.0272 DIHED = 5373.3395 1-4 NB = 1809.7261 1-4 EEL = 24373.1339 VDWAALS = 29684.6851 EELEC = -311735.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 285040.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195521.1702 EKtot = 49864.7620 EPtot = -245385.9322 BOND = 1411.4359 ANGLE = 3746.7540 DIHED = 5364.8863 1-4 NB = 1773.3589 1-4 EEL = 24427.4440 VDWAALS = 29631.2556 EELEC = -311741.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 285041.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195521.9679 EKtot = 49804.9413 EPtot = -245326.9092 BOND = 1379.1439 ANGLE = 3720.7983 DIHED = 5350.1773 1-4 NB = 1790.4567 1-4 EEL = 24387.8344 VDWAALS = 29636.7224 EELEC = -311592.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 285042.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195520.4967 EKtot = 49921.0812 EPtot = -245441.5779 BOND = 1444.7451 ANGLE = 3697.9697 DIHED = 5367.6986 1-4 NB = 1783.8599 1-4 EEL = 24301.7851 VDWAALS = 29733.2259 EELEC = -311770.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 285043.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195521.0818 EKtot = 49864.3146 EPtot = -245385.3964 BOND = 1359.4607 ANGLE = 3696.8717 DIHED = 5382.8298 1-4 NB = 1792.9115 1-4 EEL = 24426.5431 VDWAALS = 29905.4933 EELEC = -311949.5064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 285044.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195519.4292 EKtot = 49918.7870 EPtot = -245438.2163 BOND = 1402.8831 ANGLE = 3733.2836 DIHED = 5375.4202 1-4 NB = 1794.0704 1-4 EEL = 24379.2689 VDWAALS = 29950.1468 EELEC = -312073.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 285045.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195522.4201 EKtot = 49855.9264 EPtot = -245378.3465 BOND = 1413.9340 ANGLE = 3736.9833 DIHED = 5365.3898 1-4 NB = 1770.6637 1-4 EEL = 24393.7150 VDWAALS = 29519.2611 EELEC = -311578.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 285046.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195521.1295 EKtot = 50004.3366 EPtot = -245525.4661 BOND = 1386.0382 ANGLE = 3745.5305 DIHED = 5365.2641 1-4 NB = 1786.1242 1-4 EEL = 24446.4303 VDWAALS = 30230.3071 EELEC = -312485.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 285047.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195521.1521 EKtot = 49901.3915 EPtot = -245422.5435 BOND = 1381.6421 ANGLE = 3707.4824 DIHED = 5389.8440 1-4 NB = 1819.2137 1-4 EEL = 24452.8580 VDWAALS = 29893.4443 EELEC = -312067.0280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 285048.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195521.9476 EKtot = 49940.1191 EPtot = -245462.0667 BOND = 1443.7845 ANGLE = 3727.0081 DIHED = 5380.0110 1-4 NB = 1800.7368 1-4 EEL = 24370.3683 VDWAALS = 30174.8299 EELEC = -312358.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 285049.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195521.8716 EKtot = 49856.0343 EPtot = -245377.9059 BOND = 1419.8005 ANGLE = 3716.4920 DIHED = 5360.2523 1-4 NB = 1767.1787 1-4 EEL = 24387.3636 VDWAALS = 30007.2176 EELEC = -312036.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 285050.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195521.9451 EKtot = 50061.0414 EPtot = -245582.9865 BOND = 1386.7732 ANGLE = 3650.3400 DIHED = 5371.8655 1-4 NB = 1825.1172 1-4 EEL = 24380.3066 VDWAALS = 30092.7982 EELEC = -312290.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 285051.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195521.4638 EKtot = 49930.7535 EPtot = -245452.2173 BOND = 1451.3112 ANGLE = 3670.3964 DIHED = 5323.5836 1-4 NB = 1786.0354 1-4 EEL = 24465.1246 VDWAALS = 29881.3880 EELEC = -312030.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 285052.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195521.0579 EKtot = 49860.7464 EPtot = -245381.8042 BOND = 1417.1666 ANGLE = 3765.3111 DIHED = 5373.3499 1-4 NB = 1808.6585 1-4 EEL = 24399.9483 VDWAALS = 29937.4030 EELEC = -312083.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 285053.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195522.0021 EKtot = 49875.4990 EPtot = -245397.5011 BOND = 1396.2344 ANGLE = 3688.4067 DIHED = 5359.2287 1-4 NB = 1802.8622 1-4 EEL = 24389.4482 VDWAALS = 29938.9881 EELEC = -311972.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 285054.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195521.4940 EKtot = 49807.0104 EPtot = -245328.5044 BOND = 1375.9281 ANGLE = 3644.0627 DIHED = 5360.8210 1-4 NB = 1790.3029 1-4 EEL = 24399.6105 VDWAALS = 29746.0244 EELEC = -311645.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 285055.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195520.9468 EKtot = 49894.6112 EPtot = -245415.5579 BOND = 1363.9534 ANGLE = 3769.8887 DIHED = 5368.0351 1-4 NB = 1807.3582 1-4 EEL = 24390.1142 VDWAALS = 29950.8005 EELEC = -312065.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 285056.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195521.8601 EKtot = 49877.8743 EPtot = -245399.7344 BOND = 1432.9926 ANGLE = 3737.0950 DIHED = 5416.5430 1-4 NB = 1768.5057 1-4 EEL = 24392.3164 VDWAALS = 29754.0108 EELEC = -311901.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 285057.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195520.1841 EKtot = 49911.2007 EPtot = -245431.3848 BOND = 1425.6363 ANGLE = 3677.5527 DIHED = 5362.4677 1-4 NB = 1790.7248 1-4 EEL = 24395.2867 VDWAALS = 29699.9199 EELEC = -311782.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 285058.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195520.5600 EKtot = 49950.9877 EPtot = -245471.5478 BOND = 1414.5736 ANGLE = 3713.0303 DIHED = 5395.0189 1-4 NB = 1782.1120 1-4 EEL = 24438.7933 VDWAALS = 30498.3850 EELEC = -312713.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 285059.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195521.4568 EKtot = 50021.9488 EPtot = -245543.4056 BOND = 1410.6576 ANGLE = 3800.9519 DIHED = 5404.7060 1-4 NB = 1781.3326 1-4 EEL = 24411.7306 VDWAALS = 29501.5775 EELEC = -311854.3617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 285060.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195522.1088 EKtot = 49985.8659 EPtot = -245507.9747 BOND = 1385.5204 ANGLE = 3740.1681 DIHED = 5397.0308 1-4 NB = 1797.6010 1-4 EEL = 24323.7159 VDWAALS = 30331.4502 EELEC = -312483.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 285061.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195520.7064 EKtot = 49739.2539 EPtot = -245259.9604 BOND = 1391.2597 ANGLE = 3754.4544 DIHED = 5385.7047 1-4 NB = 1816.3262 1-4 EEL = 24370.9184 VDWAALS = 30032.1116 EELEC = -312010.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 285062.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -195521.0518 EKtot = 50186.5920 EPtot = -245707.6438 BOND = 1373.7962 ANGLE = 3747.3351 DIHED = 5399.5277 1-4 NB = 1802.0170 1-4 EEL = 24398.4342 VDWAALS = 29838.9153 EELEC = -312267.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 285063.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195520.4720 EKtot = 49819.7094 EPtot = -245340.1814 BOND = 1367.8413 ANGLE = 3767.0683 DIHED = 5380.9716 1-4 NB = 1778.8464 1-4 EEL = 24415.5520 VDWAALS = 29642.6613 EELEC = -311693.1222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 285064.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195523.1857 EKtot = 50100.4163 EPtot = -245623.6019 BOND = 1341.0819 ANGLE = 3714.6586 DIHED = 5401.1421 1-4 NB = 1820.6523 1-4 EEL = 24382.2277 VDWAALS = 29866.1551 EELEC = -312149.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 285065.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195520.0954 EKtot = 50168.7399 EPtot = -245688.8352 BOND = 1406.3583 ANGLE = 3694.2705 DIHED = 5395.6523 1-4 NB = 1776.3502 1-4 EEL = 24361.8741 VDWAALS = 29877.6118 EELEC = -312200.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 285066.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195520.2082 EKtot = 49976.8390 EPtot = -245497.0472 BOND = 1394.5132 ANGLE = 3713.7574 DIHED = 5406.1973 1-4 NB = 1790.0408 1-4 EEL = 24339.5127 VDWAALS = 30153.1853 EELEC = -312294.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 285067.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195522.0432 EKtot = 49877.0719 EPtot = -245399.1151 BOND = 1368.5461 ANGLE = 3785.2520 DIHED = 5390.6250 1-4 NB = 1813.1240 1-4 EEL = 24370.6670 VDWAALS = 29897.6516 EELEC = -312024.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 285068.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195520.6438 EKtot = 49919.9425 EPtot = -245440.5862 BOND = 1432.1337 ANGLE = 3773.3952 DIHED = 5375.5895 1-4 NB = 1775.5225 1-4 EEL = 24356.8384 VDWAALS = 29969.2220 EELEC = -312123.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 285069.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195519.9099 EKtot = 50138.8615 EPtot = -245658.7715 BOND = 1425.9621 ANGLE = 3720.0046 DIHED = 5386.9174 1-4 NB = 1806.3727 1-4 EEL = 24407.1066 VDWAALS = 29901.9441 EELEC = -312307.0790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 285070.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195522.2525 EKtot = 50171.2439 EPtot = -245693.4965 BOND = 1364.1379 ANGLE = 3720.4039 DIHED = 5384.9272 1-4 NB = 1763.2756 1-4 EEL = 24335.1491 VDWAALS = 29971.8941 EELEC = -312233.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 285071.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195520.1854 EKtot = 49955.6080 EPtot = -245475.7934 BOND = 1390.9930 ANGLE = 3802.9505 DIHED = 5382.4911 1-4 NB = 1786.1579 1-4 EEL = 24372.5847 VDWAALS = 30156.3347 EELEC = -312367.3052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 285072.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195519.6310 EKtot = 49909.5811 EPtot = -245429.2121 BOND = 1374.7944 ANGLE = 3867.4174 DIHED = 5397.7905 1-4 NB = 1779.0923 1-4 EEL = 24310.9606 VDWAALS = 30007.0781 EELEC = -312166.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 285073.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -195519.2574 EKtot = 49540.6420 EPtot = -245059.8994 BOND = 1390.6806 ANGLE = 3853.4382 DIHED = 5384.5310 1-4 NB = 1779.6122 1-4 EEL = 24443.0611 VDWAALS = 29867.7199 EELEC = -311778.9424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 285074.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195520.4990 EKtot = 50073.5512 EPtot = -245594.0501 BOND = 1395.2045 ANGLE = 3822.3001 DIHED = 5327.6014 1-4 NB = 1779.9076 1-4 EEL = 24393.8314 VDWAALS = 29507.5645 EELEC = -311820.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 285075.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195520.0370 EKtot = 49988.3437 EPtot = -245508.3807 BOND = 1445.2752 ANGLE = 3759.3894 DIHED = 5368.4290 1-4 NB = 1761.1250 1-4 EEL = 24439.3764 VDWAALS = 30064.6337 EELEC = -312346.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 285076.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195520.3958 EKtot = 49739.4017 EPtot = -245259.7976 BOND = 1468.2186 ANGLE = 3730.5959 DIHED = 5412.7345 1-4 NB = 1777.9983 1-4 EEL = 24358.1120 VDWAALS = 29959.7890 EELEC = -311967.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 285077.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195519.3781 EKtot = 49941.1764 EPtot = -245460.5545 BOND = 1442.1430 ANGLE = 3787.5849 DIHED = 5341.8952 1-4 NB = 1800.9589 1-4 EEL = 24366.9738 VDWAALS = 29463.2939 EELEC = -311663.4041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 285078.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195520.0954 EKtot = 49738.3889 EPtot = -245258.4843 BOND = 1402.0409 ANGLE = 3643.6669 DIHED = 5354.0022 1-4 NB = 1784.8260 1-4 EEL = 24435.6381 VDWAALS = 29758.9692 EELEC = -311637.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 285079.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195522.0398 EKtot = 49839.9578 EPtot = -245361.9976 BOND = 1374.0718 ANGLE = 3673.6545 DIHED = 5386.0799 1-4 NB = 1802.2997 1-4 EEL = 24433.3115 VDWAALS = 29748.0235 EELEC = -311779.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 285080.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195518.7726 EKtot = 49794.3580 EPtot = -245313.1306 BOND = 1387.8118 ANGLE = 3771.1575 DIHED = 5374.2926 1-4 NB = 1778.8420 1-4 EEL = 24398.4421 VDWAALS = 30150.1391 EELEC = -312173.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 285081.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195519.7498 EKtot = 49968.6457 EPtot = -245488.3955 BOND = 1391.1877 ANGLE = 3654.0287 DIHED = 5406.3275 1-4 NB = 1787.1076 1-4 EEL = 24466.8209 VDWAALS = 29933.7351 EELEC = -312127.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 285082.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195519.9006 EKtot = 49897.9638 EPtot = -245417.8645 BOND = 1375.7304 ANGLE = 3670.9699 DIHED = 5384.9120 1-4 NB = 1798.6572 1-4 EEL = 24480.1279 VDWAALS = 30228.2375 EELEC = -312356.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 285083.000 TEMP(K) = 304.46 PRESS = 0.0 Etot = -195521.2774 EKtot = 50204.8100 EPtot = -245726.0874 BOND = 1381.5538 ANGLE = 3664.8085 DIHED = 5420.5866 1-4 NB = 1769.4220 1-4 EEL = 24432.4479 VDWAALS = 30095.2718 EELEC = -312490.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 285084.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195521.4481 EKtot = 49887.4056 EPtot = -245408.8537 BOND = 1392.5537 ANGLE = 3685.9404 DIHED = 5397.8974 1-4 NB = 1769.5683 1-4 EEL = 24418.7206 VDWAALS = 29488.3458 EELEC = -311561.8798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 285085.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195521.5801 EKtot = 49901.3965 EPtot = -245422.9766 BOND = 1393.5287 ANGLE = 3726.8708 DIHED = 5391.5095 1-4 NB = 1801.7226 1-4 EEL = 24420.6213 VDWAALS = 29811.0292 EELEC = -311968.2587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 285086.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195521.1588 EKtot = 50028.8263 EPtot = -245549.9851 BOND = 1364.0298 ANGLE = 3765.7276 DIHED = 5373.1083 1-4 NB = 1765.1350 1-4 EEL = 24427.8174 VDWAALS = 29772.3286 EELEC = -312018.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 285087.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195520.1363 EKtot = 50117.3878 EPtot = -245637.5241 BOND = 1417.8351 ANGLE = 3645.1810 DIHED = 5339.5638 1-4 NB = 1782.2328 1-4 EEL = 24484.0775 VDWAALS = 29572.6140 EELEC = -311879.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 285088.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195520.4476 EKtot = 49898.4251 EPtot = -245418.8727 BOND = 1374.3516 ANGLE = 3757.9834 DIHED = 5364.4264 1-4 NB = 1815.0500 1-4 EEL = 24405.5143 VDWAALS = 29608.3815 EELEC = -311744.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 285089.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195520.5059 EKtot = 49873.5288 EPtot = -245394.0347 BOND = 1386.2490 ANGLE = 3738.1895 DIHED = 5400.8730 1-4 NB = 1812.6668 1-4 EEL = 24471.0020 VDWAALS = 29754.1375 EELEC = -311957.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 285090.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195520.2363 EKtot = 49866.7234 EPtot = -245386.9598 BOND = 1396.1643 ANGLE = 3693.4834 DIHED = 5390.7456 1-4 NB = 1771.2049 1-4 EEL = 24366.6031 VDWAALS = 30056.3134 EELEC = -312061.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 285091.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195520.9032 EKtot = 49945.6444 EPtot = -245466.5476 BOND = 1382.3847 ANGLE = 3703.2757 DIHED = 5387.8071 1-4 NB = 1797.8584 1-4 EEL = 24431.2252 VDWAALS = 30007.1887 EELEC = -312176.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 285092.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195520.2369 EKtot = 49882.0060 EPtot = -245402.2429 BOND = 1341.9623 ANGLE = 3756.1696 DIHED = 5391.4728 1-4 NB = 1796.2516 1-4 EEL = 24423.2851 VDWAALS = 29806.7439 EELEC = -311918.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 285093.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195520.9230 EKtot = 49851.7539 EPtot = -245372.6768 BOND = 1418.7469 ANGLE = 3728.0309 DIHED = 5364.6064 1-4 NB = 1802.9947 1-4 EEL = 24360.6768 VDWAALS = 29824.2435 EELEC = -311871.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 285094.000 TEMP(K) = 304.78 PRESS = 0.0 Etot = -195522.9974 EKtot = 50257.7486 EPtot = -245780.7460 BOND = 1287.1079 ANGLE = 3717.0920 DIHED = 5419.4496 1-4 NB = 1783.9270 1-4 EEL = 24468.5053 VDWAALS = 29790.4257 EELEC = -312247.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 285095.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195519.9994 EKtot = 49874.7501 EPtot = -245394.7494 BOND = 1397.2083 ANGLE = 3710.6288 DIHED = 5427.3228 1-4 NB = 1781.5893 1-4 EEL = 24385.7374 VDWAALS = 29706.8607 EELEC = -311804.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 285096.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195519.2244 EKtot = 49890.7735 EPtot = -245409.9979 BOND = 1392.3008 ANGLE = 3737.5456 DIHED = 5405.3414 1-4 NB = 1792.4395 1-4 EEL = 24363.9202 VDWAALS = 29830.2981 EELEC = -311931.8435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 285097.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195522.3447 EKtot = 49956.1136 EPtot = -245478.4582 BOND = 1409.8918 ANGLE = 3696.3181 DIHED = 5370.4939 1-4 NB = 1770.3662 1-4 EEL = 24418.3111 VDWAALS = 29737.4526 EELEC = -311881.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 285098.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195519.5868 EKtot = 49985.1904 EPtot = -245504.7772 BOND = 1407.4273 ANGLE = 3671.0638 DIHED = 5374.5283 1-4 NB = 1754.0115 1-4 EEL = 24389.8255 VDWAALS = 29932.4952 EELEC = -312034.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 285099.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195521.0518 EKtot = 49889.8286 EPtot = -245410.8804 BOND = 1344.3862 ANGLE = 3638.3236 DIHED = 5375.4082 1-4 NB = 1791.5250 1-4 EEL = 24406.1666 VDWAALS = 30117.5031 EELEC = -312084.1932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 285100.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195521.6818 EKtot = 49874.3264 EPtot = -245396.0082 BOND = 1429.5264 ANGLE = 3746.1951 DIHED = 5400.1642 1-4 NB = 1777.4476 1-4 EEL = 24353.1970 VDWAALS = 29994.2904 EELEC = -312096.8289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 285101.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195520.9485 EKtot = 49844.3452 EPtot = -245365.2937 BOND = 1398.8926 ANGLE = 3734.1034 DIHED = 5407.0911 1-4 NB = 1768.0216 1-4 EEL = 24404.7079 VDWAALS = 29710.3238 EELEC = -311788.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 285102.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195520.2109 EKtot = 49878.1119 EPtot = -245398.3228 BOND = 1383.3522 ANGLE = 3681.3355 DIHED = 5410.2598 1-4 NB = 1790.3314 1-4 EEL = 24406.5166 VDWAALS = 29808.2681 EELEC = -311878.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 285103.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195520.5583 EKtot = 49783.2105 EPtot = -245303.7688 BOND = 1410.7494 ANGLE = 3670.5205 DIHED = 5394.1012 1-4 NB = 1766.5387 1-4 EEL = 24430.1090 VDWAALS = 29625.9963 EELEC = -311601.7840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 285104.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195519.9283 EKtot = 50134.8324 EPtot = -245654.7607 BOND = 1450.0644 ANGLE = 3737.1157 DIHED = 5393.0778 1-4 NB = 1768.5737 1-4 EEL = 24346.4941 VDWAALS = 30207.0380 EELEC = -312557.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 285105.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195519.3968 EKtot = 49950.2308 EPtot = -245469.6276 BOND = 1378.4548 ANGLE = 3726.2461 DIHED = 5365.9124 1-4 NB = 1772.9786 1-4 EEL = 24389.2040 VDWAALS = 29647.3802 EELEC = -311749.8037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 285106.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195521.7827 EKtot = 50027.1334 EPtot = -245548.9161 BOND = 1383.2300 ANGLE = 3663.0331 DIHED = 5405.9498 1-4 NB = 1797.0515 1-4 EEL = 24420.9949 VDWAALS = 29805.7309 EELEC = -312024.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 285107.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195520.7357 EKtot = 49915.7677 EPtot = -245436.5034 BOND = 1351.5764 ANGLE = 3650.2569 DIHED = 5404.6807 1-4 NB = 1780.2798 1-4 EEL = 24442.1375 VDWAALS = 29899.0045 EELEC = -311964.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 285108.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195520.9611 EKtot = 49793.5322 EPtot = -245314.4933 BOND = 1371.2795 ANGLE = 3686.2459 DIHED = 5394.5350 1-4 NB = 1794.4881 1-4 EEL = 24468.6065 VDWAALS = 30206.1443 EELEC = -312235.7927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 285109.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -195522.4478 EKtot = 50148.7375 EPtot = -245671.1853 BOND = 1362.7889 ANGLE = 3675.4321 DIHED = 5375.0411 1-4 NB = 1793.5456 1-4 EEL = 24384.0678 VDWAALS = 29461.6940 EELEC = -311723.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 285110.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195520.7001 EKtot = 49880.6479 EPtot = -245401.3480 BOND = 1384.6527 ANGLE = 3739.7151 DIHED = 5383.1592 1-4 NB = 1786.7551 1-4 EEL = 24401.8608 VDWAALS = 29400.1744 EELEC = -311497.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 285111.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195520.0174 EKtot = 49898.1661 EPtot = -245418.1835 BOND = 1360.7608 ANGLE = 3740.0369 DIHED = 5416.9939 1-4 NB = 1798.1340 1-4 EEL = 24416.9769 VDWAALS = 29978.0174 EELEC = -312129.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 285112.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -195518.6467 EKtot = 49608.6285 EPtot = -245127.2752 BOND = 1406.2410 ANGLE = 3784.0279 DIHED = 5371.5453 1-4 NB = 1757.3972 1-4 EEL = 24350.7864 VDWAALS = 29507.7421 EELEC = -311305.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 285113.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195521.7008 EKtot = 50019.7202 EPtot = -245541.4210 BOND = 1384.8446 ANGLE = 3685.6246 DIHED = 5383.6658 1-4 NB = 1790.8776 1-4 EEL = 24443.9312 VDWAALS = 30067.1509 EELEC = -312297.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 285114.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195520.4718 EKtot = 49835.3591 EPtot = -245355.8308 BOND = 1423.9822 ANGLE = 3667.7180 DIHED = 5391.5203 1-4 NB = 1773.8850 1-4 EEL = 24439.1396 VDWAALS = 30114.5854 EELEC = -312166.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 285115.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195522.6525 EKtot = 50001.4975 EPtot = -245524.1501 BOND = 1379.4957 ANGLE = 3645.9122 DIHED = 5400.1263 1-4 NB = 1780.3514 1-4 EEL = 24474.8971 VDWAALS = 29853.0556 EELEC = -312057.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 285116.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195522.7296 EKtot = 50070.3524 EPtot = -245593.0820 BOND = 1409.1085 ANGLE = 3685.0981 DIHED = 5369.0602 1-4 NB = 1757.8286 1-4 EEL = 24364.8844 VDWAALS = 30275.4191 EELEC = -312454.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 285117.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195521.1020 EKtot = 49903.6272 EPtot = -245424.7292 BOND = 1430.6794 ANGLE = 3709.9544 DIHED = 5369.3019 1-4 NB = 1760.7728 1-4 EEL = 24412.5510 VDWAALS = 29744.4476 EELEC = -311852.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 285118.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195522.1229 EKtot = 49791.2699 EPtot = -245313.3928 BOND = 1389.2699 ANGLE = 3621.4029 DIHED = 5361.3188 1-4 NB = 1793.3196 1-4 EEL = 24385.6176 VDWAALS = 29853.4464 EELEC = -311717.7682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 285119.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195520.5477 EKtot = 49852.1383 EPtot = -245372.6860 BOND = 1375.7788 ANGLE = 3748.5647 DIHED = 5359.4716 1-4 NB = 1765.8052 1-4 EEL = 24460.4824 VDWAALS = 29895.8630 EELEC = -311978.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 285120.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195521.3048 EKtot = 50023.3303 EPtot = -245544.6351 BOND = 1393.3250 ANGLE = 3755.7637 DIHED = 5384.8336 1-4 NB = 1785.1299 1-4 EEL = 24376.6904 VDWAALS = 29891.6885 EELEC = -312132.0662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 285121.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195522.3984 EKtot = 49922.4041 EPtot = -245444.8025 BOND = 1408.2912 ANGLE = 3732.3755 DIHED = 5395.7205 1-4 NB = 1792.6785 1-4 EEL = 24346.4423 VDWAALS = 29563.9909 EELEC = -311684.3016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 285122.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195521.8520 EKtot = 50065.1847 EPtot = -245587.0366 BOND = 1372.9706 ANGLE = 3692.4586 DIHED = 5379.6402 1-4 NB = 1800.3808 1-4 EEL = 24418.5898 VDWAALS = 29938.0303 EELEC = -312189.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 285123.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195521.5041 EKtot = 49821.8461 EPtot = -245343.3502 BOND = 1434.2797 ANGLE = 3685.0277 DIHED = 5400.6088 1-4 NB = 1758.0299 1-4 EEL = 24348.4828 VDWAALS = 29670.4009 EELEC = -311640.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 285124.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195522.2052 EKtot = 50141.1738 EPtot = -245663.3790 BOND = 1367.6698 ANGLE = 3736.2781 DIHED = 5384.2768 1-4 NB = 1786.9339 1-4 EEL = 24440.2525 VDWAALS = 30148.7632 EELEC = -312527.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 285125.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195521.6472 EKtot = 49966.5001 EPtot = -245488.1473 BOND = 1403.9478 ANGLE = 3743.4449 DIHED = 5383.3855 1-4 NB = 1789.4928 1-4 EEL = 24468.5540 VDWAALS = 29942.3855 EELEC = -312219.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 285126.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195523.1130 EKtot = 50042.9618 EPtot = -245566.0748 BOND = 1373.8773 ANGLE = 3725.4999 DIHED = 5410.9385 1-4 NB = 1783.8148 1-4 EEL = 24302.3849 VDWAALS = 29651.7664 EELEC = -311814.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 285127.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195521.6782 EKtot = 49901.5951 EPtot = -245423.2733 BOND = 1401.8077 ANGLE = 3676.0803 DIHED = 5374.2463 1-4 NB = 1776.9192 1-4 EEL = 24414.7685 VDWAALS = 29732.3700 EELEC = -311799.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 285128.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195521.6124 EKtot = 49957.8903 EPtot = -245479.5027 BOND = 1358.7616 ANGLE = 3712.6069 DIHED = 5377.4547 1-4 NB = 1783.3017 1-4 EEL = 24465.1022 VDWAALS = 29497.0136 EELEC = -311673.7434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 285129.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195519.8585 EKtot = 49699.4839 EPtot = -245219.3424 BOND = 1427.0365 ANGLE = 3731.6744 DIHED = 5358.4845 1-4 NB = 1764.9982 1-4 EEL = 24346.1799 VDWAALS = 29385.3242 EELEC = -311233.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 285130.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195520.9137 EKtot = 50011.0051 EPtot = -245531.9188 BOND = 1377.5810 ANGLE = 3751.8275 DIHED = 5373.2839 1-4 NB = 1784.6950 1-4 EEL = 24387.0470 VDWAALS = 29960.8571 EELEC = -312167.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 285131.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195520.3782 EKtot = 50038.9007 EPtot = -245559.2790 BOND = 1377.6639 ANGLE = 3741.7240 DIHED = 5380.9740 1-4 NB = 1794.5832 1-4 EEL = 24435.9039 VDWAALS = 29713.4235 EELEC = -312003.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 285132.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195519.3696 EKtot = 49882.7274 EPtot = -245402.0970 BOND = 1441.0040 ANGLE = 3744.5969 DIHED = 5400.6689 1-4 NB = 1759.8488 1-4 EEL = 24402.2148 VDWAALS = 29666.0229 EELEC = -311816.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 285133.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195521.1374 EKtot = 49819.6282 EPtot = -245340.7657 BOND = 1438.5176 ANGLE = 3736.6217 DIHED = 5404.1508 1-4 NB = 1790.8809 1-4 EEL = 24441.3143 VDWAALS = 30054.7104 EELEC = -312206.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 285134.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195519.4679 EKtot = 49911.9640 EPtot = -245431.4320 BOND = 1356.6636 ANGLE = 3680.7699 DIHED = 5402.1623 1-4 NB = 1819.5514 1-4 EEL = 24505.8435 VDWAALS = 30016.4222 EELEC = -312212.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 285135.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195518.9695 EKtot = 49886.5558 EPtot = -245405.5253 BOND = 1402.6421 ANGLE = 3749.8129 DIHED = 5416.8417 1-4 NB = 1776.5838 1-4 EEL = 24407.1671 VDWAALS = 29733.0973 EELEC = -311891.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 285136.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195520.7641 EKtot = 49740.4675 EPtot = -245261.2315 BOND = 1422.1882 ANGLE = 3694.4619 DIHED = 5380.4580 1-4 NB = 1785.7150 1-4 EEL = 24425.4760 VDWAALS = 29577.7515 EELEC = -311547.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 285137.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195520.1908 EKtot = 49773.6455 EPtot = -245293.8362 BOND = 1422.7340 ANGLE = 3708.9190 DIHED = 5412.1722 1-4 NB = 1813.5902 1-4 EEL = 24434.3307 VDWAALS = 29381.7582 EELEC = -311467.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 285138.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195520.8783 EKtot = 49802.7633 EPtot = -245323.6415 BOND = 1442.5636 ANGLE = 3778.1158 DIHED = 5430.2860 1-4 NB = 1745.0543 1-4 EEL = 24351.6026 VDWAALS = 30077.8078 EELEC = -312149.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 285139.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195522.0812 EKtot = 50012.4206 EPtot = -245534.5017 BOND = 1399.2485 ANGLE = 3740.3539 DIHED = 5408.6514 1-4 NB = 1780.2895 1-4 EEL = 24373.5027 VDWAALS = 29925.3823 EELEC = -312161.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 285140.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195520.2051 EKtot = 49788.9056 EPtot = -245309.1107 BOND = 1424.2864 ANGLE = 3758.2949 DIHED = 5427.2357 1-4 NB = 1817.8074 1-4 EEL = 24434.9987 VDWAALS = 29999.0459 EELEC = -312170.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 285141.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195521.5161 EKtot = 49898.8144 EPtot = -245420.3305 BOND = 1366.4252 ANGLE = 3710.9742 DIHED = 5383.1015 1-4 NB = 1780.2361 1-4 EEL = 24383.9661 VDWAALS = 30268.7394 EELEC = -312313.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 285142.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195521.4498 EKtot = 49968.8594 EPtot = -245490.3092 BOND = 1417.6640 ANGLE = 3721.8695 DIHED = 5422.1898 1-4 NB = 1813.1593 1-4 EEL = 24448.5514 VDWAALS = 29979.6758 EELEC = -312293.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 285143.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195521.8430 EKtot = 50095.5068 EPtot = -245617.3498 BOND = 1394.6139 ANGLE = 3713.4285 DIHED = 5425.8282 1-4 NB = 1754.1340 1-4 EEL = 24328.7264 VDWAALS = 29842.0550 EELEC = -312076.1357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 285144.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195520.5869 EKtot = 49860.0541 EPtot = -245380.6410 BOND = 1469.3905 ANGLE = 3790.7348 DIHED = 5401.0118 1-4 NB = 1776.7929 1-4 EEL = 24333.0152 VDWAALS = 29889.9264 EELEC = -312041.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 285145.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195520.6267 EKtot = 50080.0714 EPtot = -245600.6980 BOND = 1452.9082 ANGLE = 3789.9181 DIHED = 5378.4537 1-4 NB = 1781.8024 1-4 EEL = 24389.2753 VDWAALS = 29685.7916 EELEC = -312078.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 285146.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195521.1985 EKtot = 49840.2480 EPtot = -245361.4465 BOND = 1424.5944 ANGLE = 3788.2336 DIHED = 5398.6469 1-4 NB = 1788.7203 1-4 EEL = 24390.0664 VDWAALS = 29839.1090 EELEC = -311990.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 285147.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195521.8749 EKtot = 49968.5185 EPtot = -245490.3934 BOND = 1419.3492 ANGLE = 3791.3935 DIHED = 5375.2490 1-4 NB = 1801.2528 1-4 EEL = 24359.4802 VDWAALS = 29763.5499 EELEC = -312000.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 285148.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195522.0205 EKtot = 50097.1235 EPtot = -245619.1439 BOND = 1412.7972 ANGLE = 3760.7526 DIHED = 5433.4716 1-4 NB = 1761.4900 1-4 EEL = 24356.0434 VDWAALS = 29835.1932 EELEC = -312178.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 285149.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195521.3222 EKtot = 49955.5380 EPtot = -245476.8602 BOND = 1391.6317 ANGLE = 3754.2587 DIHED = 5440.3183 1-4 NB = 1780.0849 1-4 EEL = 24354.8085 VDWAALS = 29835.4474 EELEC = -312033.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 285150.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195521.0500 EKtot = 49885.3668 EPtot = -245406.4168 BOND = 1447.2075 ANGLE = 3687.0715 DIHED = 5403.3687 1-4 NB = 1797.0564 1-4 EEL = 24405.1478 VDWAALS = 30118.3556 EELEC = -312264.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 285151.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195521.2481 EKtot = 49911.8676 EPtot = -245433.1157 BOND = 1414.1088 ANGLE = 3755.8035 DIHED = 5377.2625 1-4 NB = 1795.9534 1-4 EEL = 24389.8828 VDWAALS = 30136.4543 EELEC = -312302.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 285152.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -195523.1025 EKtot = 50170.0831 EPtot = -245693.1856 BOND = 1451.0145 ANGLE = 3714.7212 DIHED = 5386.3230 1-4 NB = 1802.9911 1-4 EEL = 24355.7611 VDWAALS = 29573.9304 EELEC = -311977.9269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 285153.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195522.4306 EKtot = 49924.1620 EPtot = -245446.5927 BOND = 1386.4859 ANGLE = 3709.1101 DIHED = 5398.8526 1-4 NB = 1760.6577 1-4 EEL = 24400.8456 VDWAALS = 29729.9930 EELEC = -311832.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 285154.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195520.6870 EKtot = 50065.8101 EPtot = -245586.4971 BOND = 1381.2517 ANGLE = 3806.3712 DIHED = 5338.3277 1-4 NB = 1783.9781 1-4 EEL = 24447.2523 VDWAALS = 30263.6881 EELEC = -312607.3663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 285155.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195520.7784 EKtot = 50122.8352 EPtot = -245643.6137 BOND = 1458.5125 ANGLE = 3799.4737 DIHED = 5364.2259 1-4 NB = 1772.8215 1-4 EEL = 24316.7684 VDWAALS = 29672.9543 EELEC = -312028.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 285156.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195519.9737 EKtot = 49593.5280 EPtot = -245113.5017 BOND = 1400.1398 ANGLE = 3790.0041 DIHED = 5365.0466 1-4 NB = 1811.7154 1-4 EEL = 24447.3668 VDWAALS = 29416.6702 EELEC = -311344.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 285157.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195520.8866 EKtot = 50091.8454 EPtot = -245612.7320 BOND = 1386.2446 ANGLE = 3723.3012 DIHED = 5401.1971 1-4 NB = 1781.3897 1-4 EEL = 24392.5821 VDWAALS = 29930.0729 EELEC = -312227.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 285158.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195521.3320 EKtot = 49704.4295 EPtot = -245225.7616 BOND = 1391.5979 ANGLE = 3732.7883 DIHED = 5386.8893 1-4 NB = 1816.4834 1-4 EEL = 24405.5863 VDWAALS = 30210.2450 EELEC = -312169.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 285159.000 TEMP(K) = 304.86 PRESS = 0.0 Etot = -195522.0760 EKtot = 50270.0742 EPtot = -245792.1502 BOND = 1455.9166 ANGLE = 3753.7607 DIHED = 5370.9058 1-4 NB = 1778.0909 1-4 EEL = 24373.6810 VDWAALS = 30188.8477 EELEC = -312713.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 285160.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195519.1621 EKtot = 49813.3239 EPtot = -245332.4860 BOND = 1474.4554 ANGLE = 3792.5174 DIHED = 5362.1467 1-4 NB = 1794.2560 1-4 EEL = 24384.4423 VDWAALS = 30087.2531 EELEC = -312227.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 285161.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195520.3858 EKtot = 49794.4006 EPtot = -245314.7864 BOND = 1433.8474 ANGLE = 3763.2781 DIHED = 5420.1425 1-4 NB = 1761.4921 1-4 EEL = 24356.3269 VDWAALS = 30111.1021 EELEC = -312160.9755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 285162.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195521.9979 EKtot = 49844.0001 EPtot = -245365.9979 BOND = 1421.9594 ANGLE = 3739.8258 DIHED = 5424.1712 1-4 NB = 1811.2815 1-4 EEL = 24447.4543 VDWAALS = 29724.6038 EELEC = -311935.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 285163.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195521.0151 EKtot = 49828.7778 EPtot = -245349.7929 BOND = 1377.5798 ANGLE = 3747.5478 DIHED = 5439.9868 1-4 NB = 1777.5918 1-4 EEL = 24478.0345 VDWAALS = 29897.0132 EELEC = -312067.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 285164.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195521.3110 EKtot = 49792.3465 EPtot = -245313.6576 BOND = 1419.7889 ANGLE = 3727.4840 DIHED = 5451.4539 1-4 NB = 1769.5819 1-4 EEL = 24395.4012 VDWAALS = 30254.8584 EELEC = -312332.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 285165.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195520.9572 EKtot = 49990.8230 EPtot = -245511.7802 BOND = 1389.3828 ANGLE = 3795.4257 DIHED = 5405.4275 1-4 NB = 1795.2144 1-4 EEL = 24503.1600 VDWAALS = 30049.7517 EELEC = -312450.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 285166.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195521.7083 EKtot = 50019.1435 EPtot = -245540.8518 BOND = 1388.9642 ANGLE = 3729.2902 DIHED = 5374.3848 1-4 NB = 1814.4888 1-4 EEL = 24427.2901 VDWAALS = 29868.7525 EELEC = -312144.0224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 285167.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195520.3728 EKtot = 49758.9351 EPtot = -245279.3079 BOND = 1451.1265 ANGLE = 3821.2207 DIHED = 5410.7485 1-4 NB = 1771.5301 1-4 EEL = 24369.9976 VDWAALS = 30082.2450 EELEC = -312186.1763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 285168.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195520.9538 EKtot = 49956.3525 EPtot = -245477.3063 BOND = 1464.9443 ANGLE = 3691.3323 DIHED = 5400.8229 1-4 NB = 1776.1552 1-4 EEL = 24350.8415 VDWAALS = 30063.3492 EELEC = -312224.7516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 285169.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195520.7917 EKtot = 49889.7286 EPtot = -245410.5203 BOND = 1412.8069 ANGLE = 3739.1332 DIHED = 5358.6889 1-4 NB = 1807.9075 1-4 EEL = 24399.5623 VDWAALS = 29894.9252 EELEC = -312023.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 285170.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195520.9422 EKtot = 49751.2400 EPtot = -245272.1822 BOND = 1386.5860 ANGLE = 3768.5826 DIHED = 5394.8199 1-4 NB = 1758.7105 1-4 EEL = 24375.5853 VDWAALS = 29722.1130 EELEC = -311678.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 285171.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195521.6474 EKtot = 50065.6551 EPtot = -245587.3024 BOND = 1379.4733 ANGLE = 3732.1102 DIHED = 5382.0842 1-4 NB = 1804.9978 1-4 EEL = 24409.8900 VDWAALS = 29970.3725 EELEC = -312266.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 285172.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195520.9474 EKtot = 49969.2795 EPtot = -245490.2269 BOND = 1409.3524 ANGLE = 3703.8936 DIHED = 5359.4648 1-4 NB = 1799.8477 1-4 EEL = 24345.0872 VDWAALS = 29987.7900 EELEC = -312095.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 285173.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195520.9903 EKtot = 49917.0840 EPtot = -245438.0744 BOND = 1378.0605 ANGLE = 3719.1249 DIHED = 5371.8922 1-4 NB = 1798.8137 1-4 EEL = 24422.7262 VDWAALS = 29644.2446 EELEC = -311772.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 285174.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195519.7795 EKtot = 49945.9417 EPtot = -245465.7212 BOND = 1495.4521 ANGLE = 3712.8962 DIHED = 5390.4357 1-4 NB = 1782.3901 1-4 EEL = 24379.7692 VDWAALS = 30154.9756 EELEC = -312381.6401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 285175.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195520.7572 EKtot = 49969.5786 EPtot = -245490.3359 BOND = 1382.2356 ANGLE = 3775.5193 DIHED = 5423.2581 1-4 NB = 1793.1051 1-4 EEL = 24360.5005 VDWAALS = 29792.6089 EELEC = -312017.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 285176.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195519.1580 EKtot = 49805.2016 EPtot = -245324.3596 BOND = 1398.4013 ANGLE = 3706.7187 DIHED = 5425.3104 1-4 NB = 1812.0210 1-4 EEL = 24446.5914 VDWAALS = 30291.5499 EELEC = -312404.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 285177.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195520.6682 EKtot = 49910.6667 EPtot = -245431.3348 BOND = 1374.7678 ANGLE = 3706.4174 DIHED = 5402.9491 1-4 NB = 1783.1756 1-4 EEL = 24380.0778 VDWAALS = 29579.5679 EELEC = -311658.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 285178.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195521.5930 EKtot = 49891.8775 EPtot = -245413.4704 BOND = 1380.7697 ANGLE = 3653.5437 DIHED = 5439.8571 1-4 NB = 1779.7312 1-4 EEL = 24417.7933 VDWAALS = 29842.8511 EELEC = -311928.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 285179.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195521.1696 EKtot = 49954.1237 EPtot = -245475.2933 BOND = 1385.0997 ANGLE = 3684.8219 DIHED = 5426.3110 1-4 NB = 1793.0389 1-4 EEL = 24410.1253 VDWAALS = 30055.8362 EELEC = -312230.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 285180.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195519.3380 EKtot = 49933.3875 EPtot = -245452.7254 BOND = 1373.1096 ANGLE = 3739.9508 DIHED = 5362.0179 1-4 NB = 1790.7006 1-4 EEL = 24420.5158 VDWAALS = 29861.6577 EELEC = -312000.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 285181.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195519.8313 EKtot = 49811.2569 EPtot = -245331.0883 BOND = 1391.8723 ANGLE = 3709.9253 DIHED = 5429.1986 1-4 NB = 1800.7134 1-4 EEL = 24433.9521 VDWAALS = 29643.7680 EELEC = -311740.5179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 285182.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195521.3268 EKtot = 50100.6926 EPtot = -245622.0194 BOND = 1395.2362 ANGLE = 3667.7948 DIHED = 5392.5035 1-4 NB = 1805.5523 1-4 EEL = 24444.2579 VDWAALS = 30128.1967 EELEC = -312455.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 285183.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195520.2936 EKtot = 49812.6113 EPtot = -245332.9049 BOND = 1355.4971 ANGLE = 3719.8680 DIHED = 5368.0732 1-4 NB = 1820.7342 1-4 EEL = 24445.2492 VDWAALS = 30084.4736 EELEC = -312126.8001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 285184.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195520.2578 EKtot = 50125.4503 EPtot = -245645.7082 BOND = 1472.6695 ANGLE = 3596.2867 DIHED = 5392.2078 1-4 NB = 1786.9238 1-4 EEL = 24398.2318 VDWAALS = 30559.5489 EELEC = -312851.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 285185.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195518.9490 EKtot = 49914.2443 EPtot = -245433.1933 BOND = 1430.9085 ANGLE = 3688.7153 DIHED = 5405.6611 1-4 NB = 1778.4718 1-4 EEL = 24474.4132 VDWAALS = 29960.2716 EELEC = -312171.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 285186.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195521.1039 EKtot = 50063.5726 EPtot = -245584.6765 BOND = 1415.8919 ANGLE = 3652.0421 DIHED = 5415.9672 1-4 NB = 1801.4148 1-4 EEL = 24492.5325 VDWAALS = 29964.5515 EELEC = -312327.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 285187.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195520.1893 EKtot = 49861.1528 EPtot = -245381.3422 BOND = 1357.4957 ANGLE = 3741.8788 DIHED = 5434.3654 1-4 NB = 1792.5912 1-4 EEL = 24344.9408 VDWAALS = 30102.8627 EELEC = -312155.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 285188.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195520.2842 EKtot = 49748.1829 EPtot = -245268.4671 BOND = 1385.1987 ANGLE = 3784.3888 DIHED = 5416.5699 1-4 NB = 1810.2345 1-4 EEL = 24472.4097 VDWAALS = 29751.2186 EELEC = -311888.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 285189.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195520.4388 EKtot = 49852.4091 EPtot = -245372.8480 BOND = 1434.3126 ANGLE = 3779.1990 DIHED = 5368.9297 1-4 NB = 1777.2024 1-4 EEL = 24288.9209 VDWAALS = 29910.7442 EELEC = -311932.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 285190.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195520.8873 EKtot = 49984.7142 EPtot = -245505.6015 BOND = 1395.0597 ANGLE = 3752.5276 DIHED = 5386.2887 1-4 NB = 1784.6613 1-4 EEL = 24358.2844 VDWAALS = 29746.5267 EELEC = -311928.9500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 285191.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195520.8800 EKtot = 49775.5028 EPtot = -245296.3828 BOND = 1374.8903 ANGLE = 3720.3120 DIHED = 5419.0930 1-4 NB = 1788.8416 1-4 EEL = 24393.6605 VDWAALS = 29664.1156 EELEC = -311657.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 285192.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195521.5107 EKtot = 49914.4892 EPtot = -245435.9999 BOND = 1429.8055 ANGLE = 3732.3224 DIHED = 5370.9308 1-4 NB = 1775.4576 1-4 EEL = 24444.3839 VDWAALS = 29558.7203 EELEC = -311747.6204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 285193.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195521.1883 EKtot = 49918.0882 EPtot = -245439.2766 BOND = 1442.1655 ANGLE = 3655.9158 DIHED = 5414.5668 1-4 NB = 1769.4152 1-4 EEL = 24385.4738 VDWAALS = 29631.1941 EELEC = -311738.0077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 285194.000 TEMP(K) = 304.70 PRESS = 0.0 Etot = -195523.3403 EKtot = 50243.8672 EPtot = -245767.2075 BOND = 1364.9153 ANGLE = 3729.5941 DIHED = 5394.2634 1-4 NB = 1789.3804 1-4 EEL = 24387.1731 VDWAALS = 29909.2379 EELEC = -312341.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 285195.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195521.1856 EKtot = 49825.9812 EPtot = -245347.1668 BOND = 1400.5953 ANGLE = 3666.4445 DIHED = 5412.4398 1-4 NB = 1771.8435 1-4 EEL = 24440.8782 VDWAALS = 29826.0951 EELEC = -311865.4631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 285196.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195520.8658 EKtot = 49848.7102 EPtot = -245369.5759 BOND = 1376.8126 ANGLE = 3731.0234 DIHED = 5381.6655 1-4 NB = 1809.3651 1-4 EEL = 24448.2301 VDWAALS = 29970.0453 EELEC = -312086.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 285197.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -195521.7999 EKtot = 50142.7412 EPtot = -245664.5411 BOND = 1354.1784 ANGLE = 3687.0263 DIHED = 5388.5317 1-4 NB = 1781.0981 1-4 EEL = 24442.1560 VDWAALS = 30377.1624 EELEC = -312694.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 285198.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195520.4190 EKtot = 49925.1443 EPtot = -245445.5634 BOND = 1386.0517 ANGLE = 3754.5649 DIHED = 5370.5016 1-4 NB = 1802.8140 1-4 EEL = 24452.5091 VDWAALS = 29989.3496 EELEC = -312201.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 285199.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195520.9242 EKtot = 49979.9259 EPtot = -245500.8501 BOND = 1455.4716 ANGLE = 3652.4315 DIHED = 5360.8221 1-4 NB = 1776.9380 1-4 EEL = 24448.7446 VDWAALS = 29952.8873 EELEC = -312148.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 285200.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195521.2443 EKtot = 49849.5716 EPtot = -245370.8159 BOND = 1429.0439 ANGLE = 3673.1315 DIHED = 5396.7181 1-4 NB = 1812.4228 1-4 EEL = 24410.9202 VDWAALS = 29787.9517 EELEC = -311881.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 285201.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195521.1021 EKtot = 49881.7624 EPtot = -245402.8645 BOND = 1436.4260 ANGLE = 3710.2354 DIHED = 5358.3456 1-4 NB = 1754.4461 1-4 EEL = 24360.3728 VDWAALS = 29510.6313 EELEC = -311533.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 285202.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195521.6141 EKtot = 49971.9601 EPtot = -245493.5741 BOND = 1371.3902 ANGLE = 3646.6512 DIHED = 5378.8137 1-4 NB = 1798.6477 1-4 EEL = 24398.5229 VDWAALS = 29572.4026 EELEC = -311660.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 285203.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195522.6124 EKtot = 49754.7622 EPtot = -245277.3746 BOND = 1411.5264 ANGLE = 3639.4762 DIHED = 5383.1440 1-4 NB = 1766.6687 1-4 EEL = 24414.0072 VDWAALS = 29944.0943 EELEC = -311836.2914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 285204.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195522.2241 EKtot = 49897.8320 EPtot = -245420.0561 BOND = 1378.4128 ANGLE = 3644.4996 DIHED = 5423.8199 1-4 NB = 1765.9572 1-4 EEL = 24406.0327 VDWAALS = 29888.3232 EELEC = -311927.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 285205.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195520.7800 EKtot = 49807.0833 EPtot = -245327.8632 BOND = 1416.1745 ANGLE = 3721.6549 DIHED = 5407.4458 1-4 NB = 1750.4480 1-4 EEL = 24333.4362 VDWAALS = 30577.5945 EELEC = -312534.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 285206.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195520.0139 EKtot = 49730.5526 EPtot = -245250.5665 BOND = 1398.2764 ANGLE = 3769.6689 DIHED = 5412.5303 1-4 NB = 1806.3902 1-4 EEL = 24400.9929 VDWAALS = 29748.7222 EELEC = -311787.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 285207.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195520.4429 EKtot = 49800.9921 EPtot = -245321.4350 BOND = 1383.7746 ANGLE = 3730.3438 DIHED = 5347.5168 1-4 NB = 1820.7559 1-4 EEL = 24408.2075 VDWAALS = 30739.6862 EELEC = -312751.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 285208.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195520.2514 EKtot = 49928.9593 EPtot = -245449.2107 BOND = 1344.8281 ANGLE = 3807.9813 DIHED = 5411.6689 1-4 NB = 1752.9490 1-4 EEL = 24294.6042 VDWAALS = 29794.6507 EELEC = -311855.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 285209.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195520.5190 EKtot = 49714.2114 EPtot = -245234.7304 BOND = 1370.0352 ANGLE = 3741.3432 DIHED = 5409.9498 1-4 NB = 1818.2643 1-4 EEL = 24408.3897 VDWAALS = 29817.9431 EELEC = -311800.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 285210.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195521.3139 EKtot = 49998.1433 EPtot = -245519.4572 BOND = 1337.6922 ANGLE = 3665.2097 DIHED = 5394.7368 1-4 NB = 1814.3748 1-4 EEL = 24491.4677 VDWAALS = 29603.2253 EELEC = -311826.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 285211.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195520.9346 EKtot = 49982.9085 EPtot = -245503.8430 BOND = 1406.6834 ANGLE = 3734.8181 DIHED = 5414.1150 1-4 NB = 1788.6016 1-4 EEL = 24355.6113 VDWAALS = 29954.8509 EELEC = -312158.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 285212.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195521.0023 EKtot = 50108.5850 EPtot = -245629.5873 BOND = 1418.6813 ANGLE = 3683.3281 DIHED = 5382.5226 1-4 NB = 1761.6400 1-4 EEL = 24367.3605 VDWAALS = 29981.6751 EELEC = -312224.7949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 285213.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195521.0770 EKtot = 49844.4493 EPtot = -245365.5263 BOND = 1381.2026 ANGLE = 3719.3073 DIHED = 5464.2868 1-4 NB = 1769.4352 1-4 EEL = 24380.7872 VDWAALS = 29489.1550 EELEC = -311569.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 285214.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195521.3415 EKtot = 49837.6473 EPtot = -245358.9888 BOND = 1396.8009 ANGLE = 3760.6455 DIHED = 5453.9124 1-4 NB = 1830.0524 1-4 EEL = 24394.1419 VDWAALS = 30240.3763 EELEC = -312434.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 285215.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195519.6200 EKtot = 49968.0768 EPtot = -245487.6968 BOND = 1393.8547 ANGLE = 3726.1552 DIHED = 5444.1894 1-4 NB = 1765.0404 1-4 EEL = 24382.5524 VDWAALS = 30232.3244 EELEC = -312431.8132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 285216.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195521.4103 EKtot = 50059.2368 EPtot = -245580.6471 BOND = 1451.8865 ANGLE = 3727.2348 DIHED = 5407.2995 1-4 NB = 1774.0340 1-4 EEL = 24467.1387 VDWAALS = 29855.2423 EELEC = -312263.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 285217.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195521.2891 EKtot = 49992.5932 EPtot = -245513.8823 BOND = 1428.5586 ANGLE = 3734.0081 DIHED = 5393.9373 1-4 NB = 1777.7908 1-4 EEL = 24412.6599 VDWAALS = 29710.5216 EELEC = -311971.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 285218.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195521.4675 EKtot = 49903.9758 EPtot = -245425.4433 BOND = 1454.9680 ANGLE = 3702.0709 DIHED = 5404.2630 1-4 NB = 1779.0761 1-4 EEL = 24375.4328 VDWAALS = 29968.0130 EELEC = -312109.2670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 285219.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195519.8856 EKtot = 49763.6158 EPtot = -245283.5013 BOND = 1410.8583 ANGLE = 3772.1984 DIHED = 5403.8024 1-4 NB = 1795.1205 1-4 EEL = 24443.9344 VDWAALS = 29860.6418 EELEC = -311970.0571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 285220.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195519.9752 EKtot = 49705.8368 EPtot = -245225.8120 BOND = 1430.5870 ANGLE = 3717.3858 DIHED = 5393.7203 1-4 NB = 1809.3250 1-4 EEL = 24432.3448 VDWAALS = 30239.0936 EELEC = -312248.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 285221.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195521.8064 EKtot = 49903.0393 EPtot = -245424.8457 BOND = 1442.0744 ANGLE = 3809.5055 DIHED = 5449.3599 1-4 NB = 1741.9134 1-4 EEL = 24306.6653 VDWAALS = 30072.0534 EELEC = -312246.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 285222.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195521.3996 EKtot = 50073.1392 EPtot = -245594.5388 BOND = 1460.1458 ANGLE = 3702.9007 DIHED = 5400.3736 1-4 NB = 1804.6620 1-4 EEL = 24441.6883 VDWAALS = 29605.0922 EELEC = -312009.4014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 285223.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195521.0856 EKtot = 50108.9146 EPtot = -245630.0001 BOND = 1421.7454 ANGLE = 3769.5738 DIHED = 5397.0593 1-4 NB = 1779.5536 1-4 EEL = 24383.9202 VDWAALS = 29845.1858 EELEC = -312227.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 285224.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195521.1878 EKtot = 49855.5539 EPtot = -245376.7417 BOND = 1374.4099 ANGLE = 3720.1458 DIHED = 5415.9922 1-4 NB = 1803.6979 1-4 EEL = 24391.8627 VDWAALS = 29731.0848 EELEC = -311813.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 285225.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195521.2152 EKtot = 49896.9077 EPtot = -245418.1229 BOND = 1352.4605 ANGLE = 3782.2367 DIHED = 5376.4999 1-4 NB = 1800.0259 1-4 EEL = 24429.2980 VDWAALS = 29633.3421 EELEC = -311791.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 285226.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -195522.0366 EKtot = 50192.9091 EPtot = -245714.9457 BOND = 1404.4350 ANGLE = 3713.5041 DIHED = 5430.7127 1-4 NB = 1790.6640 1-4 EEL = 24416.3712 VDWAALS = 30261.1611 EELEC = -312731.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 285227.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195521.3215 EKtot = 50005.8070 EPtot = -245527.1285 BOND = 1424.5180 ANGLE = 3706.8751 DIHED = 5415.0638 1-4 NB = 1750.5643 1-4 EEL = 24363.3737 VDWAALS = 29764.4966 EELEC = -311952.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 285228.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195521.8586 EKtot = 50009.4733 EPtot = -245531.3320 BOND = 1416.8768 ANGLE = 3755.6114 DIHED = 5436.0116 1-4 NB = 1777.5865 1-4 EEL = 24397.2344 VDWAALS = 30128.3480 EELEC = -312443.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 285229.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195521.2357 EKtot = 50058.3132 EPtot = -245579.5488 BOND = 1416.5763 ANGLE = 3806.3261 DIHED = 5400.1038 1-4 NB = 1775.8777 1-4 EEL = 24321.4319 VDWAALS = 30067.6654 EELEC = -312367.5300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 285230.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195520.2142 EKtot = 50091.0291 EPtot = -245611.2434 BOND = 1368.7650 ANGLE = 3718.5018 DIHED = 5443.4910 1-4 NB = 1819.2005 1-4 EEL = 24443.4555 VDWAALS = 30037.6026 EELEC = -312442.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 285231.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195521.3856 EKtot = 50091.2464 EPtot = -245612.6320 BOND = 1469.2301 ANGLE = 3713.5301 DIHED = 5420.9284 1-4 NB = 1810.7508 1-4 EEL = 24395.2549 VDWAALS = 29831.5719 EELEC = -312253.8983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 285232.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195521.9885 EKtot = 49961.5886 EPtot = -245483.5771 BOND = 1376.8036 ANGLE = 3750.9523 DIHED = 5419.4661 1-4 NB = 1800.7256 1-4 EEL = 24415.7612 VDWAALS = 29688.9333 EELEC = -311936.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 285233.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195520.3348 EKtot = 49752.6447 EPtot = -245272.9794 BOND = 1424.5260 ANGLE = 3737.1011 DIHED = 5419.3154 1-4 NB = 1798.0608 1-4 EEL = 24344.4129 VDWAALS = 30128.2731 EELEC = -312124.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 285234.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195521.1885 EKtot = 49807.8403 EPtot = -245329.0287 BOND = 1355.6300 ANGLE = 3689.1398 DIHED = 5411.0442 1-4 NB = 1785.7109 1-4 EEL = 24368.1179 VDWAALS = 29603.6511 EELEC = -311542.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 285235.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195519.2275 EKtot = 49765.4342 EPtot = -245284.6617 BOND = 1452.8321 ANGLE = 3727.3420 DIHED = 5419.7138 1-4 NB = 1822.8044 1-4 EEL = 24364.9502 VDWAALS = 29204.5871 EELEC = -311276.8913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 285236.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195520.0950 EKtot = 49867.3791 EPtot = -245387.4740 BOND = 1453.8944 ANGLE = 3745.7433 DIHED = 5406.4078 1-4 NB = 1764.5193 1-4 EEL = 24352.1902 VDWAALS = 30208.3044 EELEC = -312318.5335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 285237.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195521.1657 EKtot = 49858.0222 EPtot = -245379.1880 BOND = 1386.0635 ANGLE = 3668.9540 DIHED = 5393.4001 1-4 NB = 1811.3330 1-4 EEL = 24375.7250 VDWAALS = 29749.9275 EELEC = -311764.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 285238.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195519.7167 EKtot = 49749.2347 EPtot = -245268.9514 BOND = 1434.5023 ANGLE = 3697.8989 DIHED = 5387.3416 1-4 NB = 1755.5785 1-4 EEL = 24297.3257 VDWAALS = 29924.0942 EELEC = -311765.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 285239.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195521.7874 EKtot = 49883.0767 EPtot = -245404.8641 BOND = 1389.3349 ANGLE = 3694.7707 DIHED = 5400.9232 1-4 NB = 1756.4920 1-4 EEL = 24374.7949 VDWAALS = 29634.6373 EELEC = -311655.8170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 285240.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195519.3021 EKtot = 49722.8955 EPtot = -245242.1977 BOND = 1426.4674 ANGLE = 3735.1509 DIHED = 5422.7664 1-4 NB = 1783.5523 1-4 EEL = 24356.5472 VDWAALS = 29809.5969 EELEC = -311776.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 285241.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195520.8367 EKtot = 49936.4862 EPtot = -245457.3229 BOND = 1436.2497 ANGLE = 3746.2190 DIHED = 5385.2278 1-4 NB = 1772.4479 1-4 EEL = 24362.8160 VDWAALS = 30020.1597 EELEC = -312180.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 285242.000 TEMP(K) = 304.63 PRESS = 0.0 Etot = -195522.0260 EKtot = 50233.0499 EPtot = -245755.0759 BOND = 1390.6208 ANGLE = 3661.2486 DIHED = 5421.6014 1-4 NB = 1808.6779 1-4 EEL = 24394.8917 VDWAALS = 29996.8760 EELEC = -312428.9923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 285243.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195521.1968 EKtot = 49844.4161 EPtot = -245365.6129 BOND = 1394.5051 ANGLE = 3658.3295 DIHED = 5434.2717 1-4 NB = 1797.2307 1-4 EEL = 24393.9589 VDWAALS = 29658.6192 EELEC = -311702.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 285244.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195521.8212 EKtot = 49879.0441 EPtot = -245400.8654 BOND = 1386.0061 ANGLE = 3807.7265 DIHED = 5403.3998 1-4 NB = 1778.0173 1-4 EEL = 24359.7717 VDWAALS = 29847.0790 EELEC = -311982.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 285245.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195520.1719 EKtot = 49942.0731 EPtot = -245462.2450 BOND = 1435.0766 ANGLE = 3719.1368 DIHED = 5408.0669 1-4 NB = 1768.5694 1-4 EEL = 24416.3218 VDWAALS = 29714.4153 EELEC = -311923.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 285246.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195521.9310 EKtot = 50025.7852 EPtot = -245547.7161 BOND = 1402.8203 ANGLE = 3662.2621 DIHED = 5409.2115 1-4 NB = 1790.5136 1-4 EEL = 24391.8216 VDWAALS = 30056.3328 EELEC = -312260.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 285247.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195521.4940 EKtot = 50047.4568 EPtot = -245568.9508 BOND = 1434.2205 ANGLE = 3663.7818 DIHED = 5383.5808 1-4 NB = 1815.9813 1-4 EEL = 24411.3255 VDWAALS = 29572.7779 EELEC = -311850.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 285248.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -195520.8488 EKtot = 49623.0279 EPtot = -245143.8767 BOND = 1384.0744 ANGLE = 3806.4664 DIHED = 5367.6838 1-4 NB = 1794.0557 1-4 EEL = 24393.0005 VDWAALS = 29826.3660 EELEC = -311715.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 285249.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -195520.0898 EKtot = 49605.4784 EPtot = -245125.5682 BOND = 1421.2600 ANGLE = 3677.7896 DIHED = 5386.4036 1-4 NB = 1826.0283 1-4 EEL = 24474.6338 VDWAALS = 29657.7547 EELEC = -311569.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 285250.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195521.1735 EKtot = 49738.0435 EPtot = -245259.2170 BOND = 1422.6754 ANGLE = 3755.1179 DIHED = 5364.0598 1-4 NB = 1775.3545 1-4 EEL = 24410.1096 VDWAALS = 29841.1876 EELEC = -311827.7218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 285251.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195520.4106 EKtot = 49930.3571 EPtot = -245450.7677 BOND = 1418.3594 ANGLE = 3703.0850 DIHED = 5363.9767 1-4 NB = 1789.8677 1-4 EEL = 24370.1303 VDWAALS = 29963.9280 EELEC = -312060.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 285252.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195522.1892 EKtot = 49987.5050 EPtot = -245509.6942 BOND = 1331.8764 ANGLE = 3774.1287 DIHED = 5410.2915 1-4 NB = 1757.2488 1-4 EEL = 24375.9317 VDWAALS = 29680.4932 EELEC = -311839.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 285253.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195520.8818 EKtot = 50122.6930 EPtot = -245643.5748 BOND = 1390.4976 ANGLE = 3612.8142 DIHED = 5364.0443 1-4 NB = 1795.6016 1-4 EEL = 24380.6576 VDWAALS = 30114.2386 EELEC = -312301.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 285254.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195518.6232 EKtot = 50004.5897 EPtot = -245523.2130 BOND = 1430.3512 ANGLE = 3765.8066 DIHED = 5339.2809 1-4 NB = 1754.2536 1-4 EEL = 24360.0417 VDWAALS = 29689.7212 EELEC = -311862.6683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 285255.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195519.8909 EKtot = 49932.0960 EPtot = -245451.9870 BOND = 1426.9968 ANGLE = 3680.8093 DIHED = 5457.3012 1-4 NB = 1784.4886 1-4 EEL = 24417.8624 VDWAALS = 29741.2064 EELEC = -311960.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 285256.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195520.2878 EKtot = 50079.4285 EPtot = -245599.7164 BOND = 1405.7252 ANGLE = 3668.1016 DIHED = 5377.7108 1-4 NB = 1792.4847 1-4 EEL = 24383.7085 VDWAALS = 30087.2888 EELEC = -312314.7361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 285257.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195521.8495 EKtot = 50112.0440 EPtot = -245633.8935 BOND = 1371.1143 ANGLE = 3683.2134 DIHED = 5381.7122 1-4 NB = 1789.7086 1-4 EEL = 24445.1216 VDWAALS = 29912.1864 EELEC = -312216.9500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 285258.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195522.3256 EKtot = 50109.1278 EPtot = -245631.4533 BOND = 1319.7066 ANGLE = 3712.8467 DIHED = 5425.7023 1-4 NB = 1800.4797 1-4 EEL = 24431.9338 VDWAALS = 29601.7156 EELEC = -311923.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 285259.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195519.4199 EKtot = 50083.7733 EPtot = -245603.1933 BOND = 1434.3058 ANGLE = 3701.5787 DIHED = 5413.8447 1-4 NB = 1789.6969 1-4 EEL = 24426.6468 VDWAALS = 30031.1285 EELEC = -312400.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 285260.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195520.3639 EKtot = 49913.3191 EPtot = -245433.6831 BOND = 1381.7676 ANGLE = 3642.2132 DIHED = 5450.1016 1-4 NB = 1757.0484 1-4 EEL = 24349.5447 VDWAALS = 29823.2587 EELEC = -311837.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 285261.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195520.3610 EKtot = 49962.2870 EPtot = -245482.6480 BOND = 1399.5212 ANGLE = 3600.4301 DIHED = 5378.7974 1-4 NB = 1795.3453 1-4 EEL = 24372.3526 VDWAALS = 30358.0586 EELEC = -312387.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 285262.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195520.3935 EKtot = 49822.0204 EPtot = -245342.4140 BOND = 1413.6360 ANGLE = 3663.6716 DIHED = 5364.1733 1-4 NB = 1769.0981 1-4 EEL = 24430.7329 VDWAALS = 30125.7572 EELEC = -312109.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 285263.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195519.1203 EKtot = 49833.2289 EPtot = -245352.3492 BOND = 1378.3441 ANGLE = 3690.7433 DIHED = 5374.3624 1-4 NB = 1776.1757 1-4 EEL = 24368.5142 VDWAALS = 29608.6859 EELEC = -311549.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 285264.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195521.8838 EKtot = 50106.8395 EPtot = -245628.7234 BOND = 1411.0148 ANGLE = 3671.1223 DIHED = 5369.9765 1-4 NB = 1752.2437 1-4 EEL = 24364.9070 VDWAALS = 30111.0479 EELEC = -312309.0355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 285265.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195520.3369 EKtot = 49766.7211 EPtot = -245287.0580 BOND = 1375.1348 ANGLE = 3679.1546 DIHED = 5413.0289 1-4 NB = 1778.9967 1-4 EEL = 24455.0071 VDWAALS = 29914.5781 EELEC = -311902.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 285266.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195521.0168 EKtot = 50075.5369 EPtot = -245596.5537 BOND = 1390.3732 ANGLE = 3618.8419 DIHED = 5397.1206 1-4 NB = 1783.2251 1-4 EEL = 24410.6903 VDWAALS = 29617.9307 EELEC = -311814.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 285267.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -195521.5649 EKtot = 49516.7399 EPtot = -245038.3048 BOND = 1398.1932 ANGLE = 3693.6815 DIHED = 5458.7399 1-4 NB = 1774.8675 1-4 EEL = 24363.6590 VDWAALS = 29575.2161 EELEC = -311302.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 285268.000 TEMP(K) = 305.17 PRESS = 0.0 Etot = -195520.4080 EKtot = 50320.6445 EPtot = -245841.0525 BOND = 1429.9456 ANGLE = 3663.9458 DIHED = 5430.5808 1-4 NB = 1788.8873 1-4 EEL = 24395.7112 VDWAALS = 30011.7772 EELEC = -312561.9004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 285269.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195519.1854 EKtot = 50078.5146 EPtot = -245597.7000 BOND = 1384.4576 ANGLE = 3759.3473 DIHED = 5403.7180 1-4 NB = 1757.5155 1-4 EEL = 24410.7428 VDWAALS = 29923.9824 EELEC = -312237.4637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 285270.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195519.4198 EKtot = 49845.8447 EPtot = -245365.2645 BOND = 1366.5667 ANGLE = 3780.8638 DIHED = 5403.3710 1-4 NB = 1764.4376 1-4 EEL = 24359.8755 VDWAALS = 29824.5168 EELEC = -311864.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 285271.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -195520.3713 EKtot = 50130.3652 EPtot = -245650.7365 BOND = 1388.7375 ANGLE = 3724.4402 DIHED = 5435.1686 1-4 NB = 1770.1950 1-4 EEL = 24343.0349 VDWAALS = 29941.1625 EELEC = -312253.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 285272.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195521.1265 EKtot = 49973.9476 EPtot = -245495.0741 BOND = 1381.7209 ANGLE = 3707.0615 DIHED = 5401.9950 1-4 NB = 1768.1698 1-4 EEL = 24461.5351 VDWAALS = 29863.5876 EELEC = -312079.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 285273.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195519.9296 EKtot = 49823.8443 EPtot = -245343.7739 BOND = 1383.9042 ANGLE = 3732.6858 DIHED = 5450.2604 1-4 NB = 1759.9034 1-4 EEL = 24337.2708 VDWAALS = 30173.3630 EELEC = -312181.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 285274.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195519.7585 EKtot = 49594.5590 EPtot = -245114.3175 BOND = 1361.0658 ANGLE = 3797.8036 DIHED = 5413.1796 1-4 NB = 1772.3939 1-4 EEL = 24406.9160 VDWAALS = 29838.6993 EELEC = -311704.3757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 285275.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195521.1387 EKtot = 49887.9939 EPtot = -245409.1326 BOND = 1364.2438 ANGLE = 3667.0795 DIHED = 5396.6701 1-4 NB = 1791.0680 1-4 EEL = 24395.8925 VDWAALS = 29953.9865 EELEC = -311978.0732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 285276.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195520.1862 EKtot = 49820.2276 EPtot = -245340.4138 BOND = 1411.3342 ANGLE = 3600.4327 DIHED = 5491.7320 1-4 NB = 1790.2167 1-4 EEL = 24369.3249 VDWAALS = 29972.9334 EELEC = -311976.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 285277.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195520.1786 EKtot = 49839.9919 EPtot = -245360.1704 BOND = 1359.5573 ANGLE = 3695.1000 DIHED = 5382.1861 1-4 NB = 1797.6915 1-4 EEL = 24385.5434 VDWAALS = 29886.2143 EELEC = -311866.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 285278.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195519.4482 EKtot = 49958.9695 EPtot = -245478.4177 BOND = 1400.7540 ANGLE = 3758.5438 DIHED = 5405.8809 1-4 NB = 1772.0028 1-4 EEL = 24327.6433 VDWAALS = 29862.4507 EELEC = -312005.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 285279.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195521.4843 EKtot = 49816.2968 EPtot = -245337.7810 BOND = 1371.4015 ANGLE = 3693.7714 DIHED = 5376.0458 1-4 NB = 1767.6130 1-4 EEL = 24366.6817 VDWAALS = 29949.1679 EELEC = -311862.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 285280.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195519.6865 EKtot = 49751.5595 EPtot = -245271.2460 BOND = 1436.0599 ANGLE = 3788.4472 DIHED = 5389.6169 1-4 NB = 1762.5666 1-4 EEL = 24366.1761 VDWAALS = 29602.6154 EELEC = -311616.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 285281.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195520.4896 EKtot = 49778.9575 EPtot = -245299.4471 BOND = 1339.9108 ANGLE = 3729.3203 DIHED = 5381.3866 1-4 NB = 1769.3950 1-4 EEL = 24372.9564 VDWAALS = 29985.9370 EELEC = -311878.3532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 285282.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195520.3821 EKtot = 49923.5413 EPtot = -245443.9233 BOND = 1349.1058 ANGLE = 3737.6148 DIHED = 5377.3835 1-4 NB = 1794.1564 1-4 EEL = 24368.4342 VDWAALS = 30072.8289 EELEC = -312143.4469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 285283.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195520.4368 EKtot = 49931.4908 EPtot = -245451.9275 BOND = 1394.7679 ANGLE = 3698.3303 DIHED = 5362.1534 1-4 NB = 1798.3863 1-4 EEL = 24358.9696 VDWAALS = 29970.9482 EELEC = -312035.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 285284.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195522.0137 EKtot = 49806.3084 EPtot = -245328.3221 BOND = 1344.1918 ANGLE = 3666.5894 DIHED = 5370.0901 1-4 NB = 1765.3023 1-4 EEL = 24385.0106 VDWAALS = 29768.4659 EELEC = -311627.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 285285.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195519.8208 EKtot = 50040.9243 EPtot = -245560.7451 BOND = 1410.1293 ANGLE = 3719.4926 DIHED = 5377.1985 1-4 NB = 1766.3898 1-4 EEL = 24388.0973 VDWAALS = 29801.6860 EELEC = -312023.7386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 285286.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195521.8150 EKtot = 50033.6387 EPtot = -245555.4537 BOND = 1406.1463 ANGLE = 3603.6552 DIHED = 5363.7793 1-4 NB = 1759.6220 1-4 EEL = 24332.8519 VDWAALS = 29925.7712 EELEC = -311947.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 285287.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195519.4874 EKtot = 49823.5858 EPtot = -245343.0732 BOND = 1399.7024 ANGLE = 3671.8040 DIHED = 5391.0741 1-4 NB = 1787.6693 1-4 EEL = 24368.6392 VDWAALS = 29513.1575 EELEC = -311475.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 285288.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195519.2042 EKtot = 50034.7972 EPtot = -245554.0014 BOND = 1433.5731 ANGLE = 3722.0113 DIHED = 5371.8280 1-4 NB = 1748.4800 1-4 EEL = 24332.9427 VDWAALS = 29787.4710 EELEC = -311950.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 285289.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195520.6864 EKtot = 49982.2389 EPtot = -245502.9253 BOND = 1340.4509 ANGLE = 3710.4751 DIHED = 5401.3979 1-4 NB = 1797.6072 1-4 EEL = 24383.9912 VDWAALS = 29806.2956 EELEC = -311943.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 285290.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195520.5869 EKtot = 49933.8252 EPtot = -245454.4121 BOND = 1376.9077 ANGLE = 3710.8997 DIHED = 5363.6041 1-4 NB = 1780.6342 1-4 EEL = 24374.0254 VDWAALS = 30129.0683 EELEC = -312189.5513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 285291.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195519.6817 EKtot = 49835.3990 EPtot = -245355.0806 BOND = 1385.4385 ANGLE = 3655.6428 DIHED = 5354.1698 1-4 NB = 1775.4926 1-4 EEL = 24355.0126 VDWAALS = 29791.6010 EELEC = -311672.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 285292.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195519.6080 EKtot = 49741.9395 EPtot = -245261.5475 BOND = 1336.9429 ANGLE = 3735.3775 DIHED = 5389.7283 1-4 NB = 1796.8258 1-4 EEL = 24380.5674 VDWAALS = 29966.7716 EELEC = -311867.7611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 285293.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195521.1643 EKtot = 49809.0394 EPtot = -245330.2037 BOND = 1388.5099 ANGLE = 3594.3256 DIHED = 5388.3944 1-4 NB = 1784.3844 1-4 EEL = 24376.7528 VDWAALS = 29972.4841 EELEC = -311835.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 285294.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195520.9072 EKtot = 50077.4918 EPtot = -245598.3990 BOND = 1341.3317 ANGLE = 3712.1134 DIHED = 5391.5040 1-4 NB = 1776.6298 1-4 EEL = 24366.3519 VDWAALS = 29956.4071 EELEC = -312142.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 285295.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195520.8073 EKtot = 50035.9209 EPtot = -245556.7282 BOND = 1402.1234 ANGLE = 3749.6556 DIHED = 5394.0355 1-4 NB = 1769.9436 1-4 EEL = 24323.9487 VDWAALS = 30035.7056 EELEC = -312232.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 285296.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195522.2312 EKtot = 50112.4360 EPtot = -245634.6671 BOND = 1383.8870 ANGLE = 3706.0565 DIHED = 5388.2144 1-4 NB = 1770.5214 1-4 EEL = 24340.7262 VDWAALS = 29936.6626 EELEC = -312160.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 285297.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195519.1578 EKtot = 49885.3027 EPtot = -245404.4605 BOND = 1357.9378 ANGLE = 3706.7310 DIHED = 5366.0827 1-4 NB = 1758.2538 1-4 EEL = 24362.2266 VDWAALS = 30142.7450 EELEC = -312098.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 285298.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195520.1833 EKtot = 49945.0306 EPtot = -245465.2140 BOND = 1379.8951 ANGLE = 3786.0927 DIHED = 5410.9195 1-4 NB = 1721.9864 1-4 EEL = 24316.1375 VDWAALS = 30212.3979 EELEC = -312292.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 285299.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195519.6866 EKtot = 49919.6850 EPtot = -245439.3716 BOND = 1388.3859 ANGLE = 3770.7257 DIHED = 5394.7424 1-4 NB = 1781.4694 1-4 EEL = 24386.4250 VDWAALS = 30090.5173 EELEC = -312251.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 285300.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195521.3503 EKtot = 49843.8353 EPtot = -245365.1856 BOND = 1423.7297 ANGLE = 3706.3827 DIHED = 5407.1369 1-4 NB = 1772.9085 1-4 EEL = 24339.0001 VDWAALS = 29788.6124 EELEC = -311802.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 285301.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195520.2640 EKtot = 49728.6021 EPtot = -245248.8661 BOND = 1369.2028 ANGLE = 3791.2562 DIHED = 5418.0940 1-4 NB = 1792.2279 1-4 EEL = 24382.2060 VDWAALS = 29952.0656 EELEC = -311953.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 285302.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195521.2670 EKtot = 50045.8085 EPtot = -245567.0755 BOND = 1428.8607 ANGLE = 3741.6585 DIHED = 5413.2622 1-4 NB = 1746.1603 1-4 EEL = 24329.8959 VDWAALS = 30111.5277 EELEC = -312338.4407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 285303.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195520.3152 EKtot = 49762.9261 EPtot = -245283.2414 BOND = 1420.8048 ANGLE = 3715.4378 DIHED = 5408.7588 1-4 NB = 1764.2950 1-4 EEL = 24329.5872 VDWAALS = 29661.1777 EELEC = -311583.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 285304.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195520.2362 EKtot = 49788.5011 EPtot = -245308.7374 BOND = 1420.8921 ANGLE = 3748.7662 DIHED = 5414.5865 1-4 NB = 1752.0163 1-4 EEL = 24388.4575 VDWAALS = 29785.2156 EELEC = -311818.6716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 285305.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195519.8488 EKtot = 50051.8804 EPtot = -245571.7292 BOND = 1392.7434 ANGLE = 3770.0179 DIHED = 5413.0122 1-4 NB = 1813.6624 1-4 EEL = 24407.8190 VDWAALS = 30090.5012 EELEC = -312459.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 285306.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195519.7489 EKtot = 50045.3362 EPtot = -245565.0851 BOND = 1403.3884 ANGLE = 3734.9383 DIHED = 5386.5614 1-4 NB = 1807.7887 1-4 EEL = 24399.7883 VDWAALS = 30020.1151 EELEC = -312317.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 285307.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -195521.3206 EKtot = 50131.2703 EPtot = -245652.5909 BOND = 1434.3768 ANGLE = 3628.2014 DIHED = 5373.5548 1-4 NB = 1777.6598 1-4 EEL = 24382.8759 VDWAALS = 30212.0101 EELEC = -312461.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 285308.000 TEMP(K) = 304.97 PRESS = 0.0 Etot = -195522.2784 EKtot = 50287.7629 EPtot = -245810.0413 BOND = 1414.5983 ANGLE = 3714.3128 DIHED = 5365.0190 1-4 NB = 1776.0011 1-4 EEL = 24378.2361 VDWAALS = 30118.4256 EELEC = -312576.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 285309.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195520.6559 EKtot = 49936.8221 EPtot = -245457.4781 BOND = 1468.2880 ANGLE = 3643.3962 DIHED = 5435.1201 1-4 NB = 1792.6301 1-4 EEL = 24326.0266 VDWAALS = 29869.4949 EELEC = -311992.4339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 285310.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195521.6119 EKtot = 49706.4557 EPtot = -245228.0676 BOND = 1412.0058 ANGLE = 3640.1062 DIHED = 5443.4899 1-4 NB = 1797.3759 1-4 EEL = 24400.7117 VDWAALS = 29767.8867 EELEC = -311689.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 285311.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195520.0196 EKtot = 49764.5375 EPtot = -245284.5571 BOND = 1428.4074 ANGLE = 3763.3090 DIHED = 5417.3740 1-4 NB = 1769.0539 1-4 EEL = 24415.8975 VDWAALS = 29698.6977 EELEC = -311777.2967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 285312.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195520.8404 EKtot = 49995.5254 EPtot = -245516.3657 BOND = 1404.5930 ANGLE = 3738.3635 DIHED = 5407.5927 1-4 NB = 1794.7456 1-4 EEL = 24431.8767 VDWAALS = 29980.3853 EELEC = -312273.9225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 285313.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -195522.3201 EKtot = 50205.1733 EPtot = -245727.4934 BOND = 1382.3257 ANGLE = 3728.9909 DIHED = 5393.7982 1-4 NB = 1789.2309 1-4 EEL = 24376.3551 VDWAALS = 29700.0972 EELEC = -312098.2914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 285314.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195521.1459 EKtot = 49865.8566 EPtot = -245387.0025 BOND = 1353.1743 ANGLE = 3707.1239 DIHED = 5408.1947 1-4 NB = 1809.9975 1-4 EEL = 24411.7009 VDWAALS = 30085.1877 EELEC = -312162.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 285315.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -195521.6681 EKtot = 50175.3341 EPtot = -245697.0023 BOND = 1381.4570 ANGLE = 3733.2167 DIHED = 5368.4532 1-4 NB = 1754.3794 1-4 EEL = 24407.4977 VDWAALS = 29936.3570 EELEC = -312278.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 285316.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195519.3824 EKtot = 49888.3862 EPtot = -245407.7686 BOND = 1353.9710 ANGLE = 3787.5201 DIHED = 5368.9377 1-4 NB = 1774.2611 1-4 EEL = 24354.7893 VDWAALS = 30163.9695 EELEC = -312211.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 285317.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195522.3766 EKtot = 49849.0695 EPtot = -245371.4460 BOND = 1449.9153 ANGLE = 3636.0151 DIHED = 5389.3345 1-4 NB = 1790.5781 1-4 EEL = 24415.7570 VDWAALS = 29477.6442 EELEC = -311530.6903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 285318.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195521.0789 EKtot = 49641.1986 EPtot = -245162.2775 BOND = 1374.7159 ANGLE = 3779.6142 DIHED = 5386.3189 1-4 NB = 1824.5072 1-4 EEL = 24404.6704 VDWAALS = 30178.8839 EELEC = -312110.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 285319.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195521.6233 EKtot = 50110.8226 EPtot = -245632.4458 BOND = 1403.1286 ANGLE = 3706.7231 DIHED = 5422.6817 1-4 NB = 1830.3109 1-4 EEL = 24400.1653 VDWAALS = 30068.7333 EELEC = -312464.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 285320.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195522.4154 EKtot = 50000.0207 EPtot = -245522.4362 BOND = 1396.7807 ANGLE = 3718.3339 DIHED = 5394.6067 1-4 NB = 1758.3533 1-4 EEL = 24320.6925 VDWAALS = 29847.0701 EELEC = -311958.2733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 285321.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195520.0335 EKtot = 49767.3936 EPtot = -245287.4271 BOND = 1415.7250 ANGLE = 3721.5552 DIHED = 5384.9225 1-4 NB = 1742.6149 1-4 EEL = 24320.8367 VDWAALS = 29903.6206 EELEC = -311776.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 285322.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195520.2722 EKtot = 49803.6550 EPtot = -245323.9271 BOND = 1364.0934 ANGLE = 3747.0058 DIHED = 5405.6285 1-4 NB = 1762.4379 1-4 EEL = 24393.2185 VDWAALS = 29818.6353 EELEC = -311814.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 285323.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195519.6934 EKtot = 49792.5431 EPtot = -245312.2365 BOND = 1412.6688 ANGLE = 3726.8327 DIHED = 5382.3825 1-4 NB = 1793.7664 1-4 EEL = 24385.1864 VDWAALS = 29453.9098 EELEC = -311466.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 285324.000 TEMP(K) = 304.90 PRESS = 0.0 Etot = -195521.7697 EKtot = 50276.3612 EPtot = -245798.1309 BOND = 1402.1716 ANGLE = 3718.4974 DIHED = 5406.4683 1-4 NB = 1764.0006 1-4 EEL = 24287.5142 VDWAALS = 29954.9667 EELEC = -312331.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 285325.000 TEMP(K) = 304.55 PRESS = 0.0 Etot = -195522.4844 EKtot = 50219.7924 EPtot = -245742.2768 BOND = 1420.4913 ANGLE = 3725.9534 DIHED = 5411.4850 1-4 NB = 1796.8282 1-4 EEL = 24439.0066 VDWAALS = 30053.9694 EELEC = -312590.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 285326.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195520.5163 EKtot = 50099.3944 EPtot = -245619.9108 BOND = 1419.2941 ANGLE = 3798.3287 DIHED = 5392.3254 1-4 NB = 1764.7359 1-4 EEL = 24342.6348 VDWAALS = 30062.5100 EELEC = -312399.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 285327.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -195520.1275 EKtot = 49488.3629 EPtot = -245008.4903 BOND = 1454.3215 ANGLE = 3798.7540 DIHED = 5420.3633 1-4 NB = 1775.4784 1-4 EEL = 24362.3462 VDWAALS = 29878.8554 EELEC = -311698.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 285328.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195520.4417 EKtot = 50171.8585 EPtot = -245692.3002 BOND = 1433.8671 ANGLE = 3738.5396 DIHED = 5381.8087 1-4 NB = 1788.7484 1-4 EEL = 24445.1917 VDWAALS = 29520.0339 EELEC = -312000.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 285329.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195521.8858 EKtot = 50101.8400 EPtot = -245623.7258 BOND = 1400.7983 ANGLE = 3702.7079 DIHED = 5425.2908 1-4 NB = 1752.6246 1-4 EEL = 24326.3365 VDWAALS = 30135.3401 EELEC = -312366.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 285330.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195521.4246 EKtot = 49970.5546 EPtot = -245491.9791 BOND = 1379.6136 ANGLE = 3788.6299 DIHED = 5411.6587 1-4 NB = 1755.2513 1-4 EEL = 24303.2330 VDWAALS = 29858.9649 EELEC = -311989.3305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 285331.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195520.2640 EKtot = 49905.7151 EPtot = -245425.9791 BOND = 1438.1410 ANGLE = 3735.3785 DIHED = 5400.1064 1-4 NB = 1783.5492 1-4 EEL = 24404.3100 VDWAALS = 30118.6554 EELEC = -312306.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 285332.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195519.9906 EKtot = 49719.0491 EPtot = -245239.0398 BOND = 1429.4775 ANGLE = 3810.2703 DIHED = 5424.2192 1-4 NB = 1768.4456 1-4 EEL = 24393.5854 VDWAALS = 29835.1588 EELEC = -311900.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 285333.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195520.3669 EKtot = 49987.7958 EPtot = -245508.1628 BOND = 1398.2289 ANGLE = 3707.5592 DIHED = 5418.4709 1-4 NB = 1794.5254 1-4 EEL = 24382.9877 VDWAALS = 30072.6383 EELEC = -312282.5732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 285334.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195520.2225 EKtot = 50000.7718 EPtot = -245520.9944 BOND = 1391.0105 ANGLE = 3690.1938 DIHED = 5421.9827 1-4 NB = 1786.1190 1-4 EEL = 24359.9213 VDWAALS = 30187.5969 EELEC = -312357.8186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 285335.000 TEMP(K) = 304.48 PRESS = 0.0 Etot = -195521.6594 EKtot = 50207.0615 EPtot = -245728.7208 BOND = 1418.4692 ANGLE = 3691.4929 DIHED = 5338.6731 1-4 NB = 1778.1130 1-4 EEL = 24415.9378 VDWAALS = 30165.5311 EELEC = -312536.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 285336.000 TEMP(K) = 304.61 PRESS = 0.0 Etot = -195520.9586 EKtot = 50229.1766 EPtot = -245750.1352 BOND = 1461.6121 ANGLE = 3758.3786 DIHED = 5390.3389 1-4 NB = 1772.7529 1-4 EEL = 24319.5912 VDWAALS = 30406.0671 EELEC = -312858.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 285337.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195520.8235 EKtot = 49887.9864 EPtot = -245408.8099 BOND = 1409.1929 ANGLE = 3735.5965 DIHED = 5386.7290 1-4 NB = 1781.7936 1-4 EEL = 24353.7028 VDWAALS = 29622.5229 EELEC = -311698.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 285338.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195520.4661 EKtot = 49841.2857 EPtot = -245361.7519 BOND = 1383.9350 ANGLE = 3751.0311 DIHED = 5402.3721 1-4 NB = 1798.3969 1-4 EEL = 24405.6882 VDWAALS = 29816.2179 EELEC = -311919.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 285339.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195519.8772 EKtot = 49731.8808 EPtot = -245251.7580 BOND = 1397.9882 ANGLE = 3743.6713 DIHED = 5399.8797 1-4 NB = 1807.8904 1-4 EEL = 24377.2062 VDWAALS = 29760.7681 EELEC = -311739.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 285340.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195519.8839 EKtot = 50058.9704 EPtot = -245578.8543 BOND = 1397.2746 ANGLE = 3720.2270 DIHED = 5336.6502 1-4 NB = 1764.1891 1-4 EEL = 24390.5690 VDWAALS = 29923.3522 EELEC = -312111.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 285341.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195520.7841 EKtot = 50132.7034 EPtot = -245653.4875 BOND = 1364.9058 ANGLE = 3708.0891 DIHED = 5431.1506 1-4 NB = 1771.7296 1-4 EEL = 24421.6717 VDWAALS = 29876.3453 EELEC = -312227.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 285342.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195520.6958 EKtot = 50050.4111 EPtot = -245571.1069 BOND = 1434.8841 ANGLE = 3664.6768 DIHED = 5355.1381 1-4 NB = 1755.2886 1-4 EEL = 24338.1911 VDWAALS = 29601.0579 EELEC = -311720.3436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 285343.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195520.9734 EKtot = 49876.2641 EPtot = -245397.2375 BOND = 1396.5630 ANGLE = 3615.1407 DIHED = 5349.2352 1-4 NB = 1761.7030 1-4 EEL = 24345.4249 VDWAALS = 29936.2983 EELEC = -311801.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 285344.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195521.1750 EKtot = 49993.0042 EPtot = -245514.1793 BOND = 1355.6476 ANGLE = 3665.6352 DIHED = 5368.3345 1-4 NB = 1772.5944 1-4 EEL = 24493.2827 VDWAALS = 29779.8516 EELEC = -311949.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 285345.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195520.9117 EKtot = 49878.4121 EPtot = -245399.3238 BOND = 1385.9835 ANGLE = 3690.6818 DIHED = 5359.6892 1-4 NB = 1797.6237 1-4 EEL = 24347.0101 VDWAALS = 29760.1832 EELEC = -311740.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 285346.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195521.8989 EKtot = 49981.4044 EPtot = -245503.3033 BOND = 1408.2894 ANGLE = 3664.7253 DIHED = 5393.3595 1-4 NB = 1759.6975 1-4 EEL = 24321.7407 VDWAALS = 29512.9306 EELEC = -311564.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 285347.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195520.1437 EKtot = 49923.8148 EPtot = -245443.9585 BOND = 1357.5125 ANGLE = 3692.5477 DIHED = 5373.7099 1-4 NB = 1788.5927 1-4 EEL = 24425.4282 VDWAALS = 29672.0945 EELEC = -311753.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 285348.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195520.4616 EKtot = 49967.2687 EPtot = -245487.7303 BOND = 1419.8407 ANGLE = 3670.3152 DIHED = 5370.5045 1-4 NB = 1802.6947 1-4 EEL = 24326.2330 VDWAALS = 29859.4188 EELEC = -311936.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 285349.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195520.9081 EKtot = 50002.8249 EPtot = -245523.7330 BOND = 1386.1136 ANGLE = 3696.8442 DIHED = 5399.9553 1-4 NB = 1775.6144 1-4 EEL = 24372.5969 VDWAALS = 29680.4036 EELEC = -311835.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 285350.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195519.1968 EKtot = 49814.2888 EPtot = -245333.4856 BOND = 1393.5973 ANGLE = 3759.9281 DIHED = 5403.7765 1-4 NB = 1755.3632 1-4 EEL = 24364.2706 VDWAALS = 30396.6118 EELEC = -312407.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 285351.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195519.5203 EKtot = 49874.9876 EPtot = -245394.5079 BOND = 1354.0938 ANGLE = 3774.1292 DIHED = 5375.0518 1-4 NB = 1785.3215 1-4 EEL = 24476.6454 VDWAALS = 29627.9449 EELEC = -311787.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 285352.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195520.3960 EKtot = 49933.3617 EPtot = -245453.7576 BOND = 1406.5756 ANGLE = 3704.7580 DIHED = 5383.2566 1-4 NB = 1780.2936 1-4 EEL = 24455.0471 VDWAALS = 30341.9762 EELEC = -312525.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 285353.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195520.0923 EKtot = 50025.5613 EPtot = -245545.6536 BOND = 1397.3341 ANGLE = 3708.5480 DIHED = 5397.4227 1-4 NB = 1780.0470 1-4 EEL = 24411.1376 VDWAALS = 29955.7824 EELEC = -312195.9255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 285354.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195520.6087 EKtot = 49963.7416 EPtot = -245484.3503 BOND = 1397.2716 ANGLE = 3760.4745 DIHED = 5352.6729 1-4 NB = 1808.8668 1-4 EEL = 24412.9765 VDWAALS = 29750.3900 EELEC = -311967.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 285355.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195519.2695 EKtot = 49856.0534 EPtot = -245375.3229 BOND = 1395.4593 ANGLE = 3783.4636 DIHED = 5385.5132 1-4 NB = 1796.2652 1-4 EEL = 24418.1398 VDWAALS = 30051.9299 EELEC = -312206.0940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 285356.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195521.4700 EKtot = 50052.0843 EPtot = -245573.5543 BOND = 1378.3401 ANGLE = 3690.0649 DIHED = 5391.0481 1-4 NB = 1804.5875 1-4 EEL = 24427.8981 VDWAALS = 29579.2246 EELEC = -311844.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 285357.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195521.8121 EKtot = 49971.5116 EPtot = -245493.3237 BOND = 1382.5561 ANGLE = 3662.5441 DIHED = 5338.3276 1-4 NB = 1796.0832 1-4 EEL = 24487.7638 VDWAALS = 29738.8804 EELEC = -311899.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 285358.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195522.9553 EKtot = 50031.4240 EPtot = -245554.3793 BOND = 1382.9327 ANGLE = 3691.7880 DIHED = 5398.0784 1-4 NB = 1797.1967 1-4 EEL = 24396.0216 VDWAALS = 29626.5572 EELEC = -311846.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 285359.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195522.9354 EKtot = 49873.0752 EPtot = -245396.0106 BOND = 1365.8839 ANGLE = 3678.2385 DIHED = 5404.2455 1-4 NB = 1787.5507 1-4 EEL = 24336.3142 VDWAALS = 30051.7061 EELEC = -312019.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 285360.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195521.5911 EKtot = 49825.4955 EPtot = -245347.0866 BOND = 1472.2787 ANGLE = 3707.2615 DIHED = 5388.3879 1-4 NB = 1773.3132 1-4 EEL = 24311.3706 VDWAALS = 30067.5563 EELEC = -312067.2549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 285361.000 TEMP(K) = 304.30 PRESS = 0.0 Etot = -195522.1303 EKtot = 50177.9993 EPtot = -245700.1296 BOND = 1430.2853 ANGLE = 3622.2207 DIHED = 5353.5765 1-4 NB = 1785.0511 1-4 EEL = 24495.3851 VDWAALS = 29924.2914 EELEC = -312310.9397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 285362.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195521.0291 EKtot = 49912.5324 EPtot = -245433.5615 BOND = 1424.6812 ANGLE = 3800.5179 DIHED = 5343.4275 1-4 NB = 1793.4380 1-4 EEL = 24388.4967 VDWAALS = 29915.3134 EELEC = -312099.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 285363.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195522.9154 EKtot = 49966.9310 EPtot = -245489.8464 BOND = 1373.6922 ANGLE = 3586.4319 DIHED = 5418.0569 1-4 NB = 1809.8314 1-4 EEL = 24391.9046 VDWAALS = 29786.4053 EELEC = -311856.1688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 285364.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195521.0051 EKtot = 49863.7608 EPtot = -245384.7659 BOND = 1405.7558 ANGLE = 3757.4874 DIHED = 5403.7526 1-4 NB = 1771.1881 1-4 EEL = 24353.8676 VDWAALS = 29822.7985 EELEC = -311899.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 285365.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195520.5293 EKtot = 49886.8550 EPtot = -245407.3843 BOND = 1464.8869 ANGLE = 3718.1355 DIHED = 5372.2600 1-4 NB = 1764.2283 1-4 EEL = 24396.8588 VDWAALS = 29560.2967 EELEC = -311684.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 285366.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195520.6776 EKtot = 50059.2730 EPtot = -245579.9507 BOND = 1414.7137 ANGLE = 3777.8727 DIHED = 5360.3699 1-4 NB = 1794.8564 1-4 EEL = 24392.4206 VDWAALS = 30258.0731 EELEC = -312578.2571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 285367.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195521.8674 EKtot = 49948.8172 EPtot = -245470.6846 BOND = 1379.0177 ANGLE = 3715.9357 DIHED = 5390.0139 1-4 NB = 1780.1284 1-4 EEL = 24390.0584 VDWAALS = 29509.7393 EELEC = -311635.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 285368.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195521.4206 EKtot = 49812.2482 EPtot = -245333.6688 BOND = 1406.0414 ANGLE = 3780.6961 DIHED = 5354.9526 1-4 NB = 1782.2251 1-4 EEL = 24349.0957 VDWAALS = 29752.5099 EELEC = -311759.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 285369.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195521.4394 EKtot = 50052.9469 EPtot = -245574.3862 BOND = 1406.5517 ANGLE = 3693.7011 DIHED = 5354.7307 1-4 NB = 1787.7572 1-4 EEL = 24378.2505 VDWAALS = 30143.1698 EELEC = -312338.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 285370.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195519.5737 EKtot = 50029.4753 EPtot = -245549.0490 BOND = 1417.6258 ANGLE = 3775.0415 DIHED = 5370.2659 1-4 NB = 1770.3448 1-4 EEL = 24330.2596 VDWAALS = 29711.4255 EELEC = -311924.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 285371.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195520.6167 EKtot = 49999.3193 EPtot = -245519.9359 BOND = 1393.3660 ANGLE = 3751.2678 DIHED = 5405.1034 1-4 NB = 1766.4197 1-4 EEL = 24353.0719 VDWAALS = 29769.0213 EELEC = -311958.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 285372.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195520.6353 EKtot = 49852.0258 EPtot = -245372.6611 BOND = 1397.0947 ANGLE = 3718.0160 DIHED = 5379.9878 1-4 NB = 1817.6175 1-4 EEL = 24437.0844 VDWAALS = 29880.8077 EELEC = -312003.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 285373.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195520.9447 EKtot = 49766.1214 EPtot = -245287.0661 BOND = 1418.7183 ANGLE = 3801.6131 DIHED = 5357.5566 1-4 NB = 1801.2293 1-4 EEL = 24294.0933 VDWAALS = 30068.5703 EELEC = -312028.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 285374.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195520.5539 EKtot = 49724.5176 EPtot = -245245.0715 BOND = 1414.4718 ANGLE = 3758.0428 DIHED = 5401.5706 1-4 NB = 1771.9669 1-4 EEL = 24379.1720 VDWAALS = 30084.9436 EELEC = -312055.2394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 285375.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195519.7159 EKtot = 49965.4618 EPtot = -245485.1777 BOND = 1426.4544 ANGLE = 3735.6251 DIHED = 5393.5050 1-4 NB = 1770.8738 1-4 EEL = 24412.7276 VDWAALS = 29650.5888 EELEC = -311874.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 285376.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195519.8032 EKtot = 49833.2321 EPtot = -245353.0353 BOND = 1455.7172 ANGLE = 3795.4532 DIHED = 5403.4099 1-4 NB = 1760.2878 1-4 EEL = 24352.3073 VDWAALS = 29925.6186 EELEC = -312045.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 285377.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195520.9986 EKtot = 49965.1461 EPtot = -245486.1448 BOND = 1403.4718 ANGLE = 3769.7185 DIHED = 5381.3100 1-4 NB = 1791.9678 1-4 EEL = 24388.5405 VDWAALS = 30138.0345 EELEC = -312359.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 285378.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195520.2497 EKtot = 49974.6976 EPtot = -245494.9473 BOND = 1385.7001 ANGLE = 3737.5763 DIHED = 5366.1747 1-4 NB = 1782.1354 1-4 EEL = 24354.8907 VDWAALS = 29915.1819 EELEC = -312036.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 285379.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -195521.2486 EKtot = 50212.5944 EPtot = -245733.8430 BOND = 1353.8202 ANGLE = 3752.4526 DIHED = 5340.7813 1-4 NB = 1782.3652 1-4 EEL = 24381.3059 VDWAALS = 29969.2930 EELEC = -312313.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 285380.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195522.3049 EKtot = 49780.6260 EPtot = -245302.9309 BOND = 1349.2663 ANGLE = 3754.4475 DIHED = 5475.1901 1-4 NB = 1795.7746 1-4 EEL = 24413.5067 VDWAALS = 29809.0123 EELEC = -311900.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 285381.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195523.8349 EKtot = 49961.2271 EPtot = -245485.0620 BOND = 1418.3258 ANGLE = 3725.9940 DIHED = 5384.9222 1-4 NB = 1771.3839 1-4 EEL = 24371.2914 VDWAALS = 29835.6692 EELEC = -311992.6486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 285382.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195521.5624 EKtot = 49865.8815 EPtot = -245387.4439 BOND = 1370.7133 ANGLE = 3740.1842 DIHED = 5406.1010 1-4 NB = 1769.9923 1-4 EEL = 24395.5028 VDWAALS = 29735.3814 EELEC = -311805.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 285383.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195521.8307 EKtot = 49953.0472 EPtot = -245474.8779 BOND = 1414.5186 ANGLE = 3736.2399 DIHED = 5340.7048 1-4 NB = 1763.4812 1-4 EEL = 24322.8537 VDWAALS = 29808.1252 EELEC = -311860.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 285384.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195522.0508 EKtot = 49962.8219 EPtot = -245484.8727 BOND = 1396.8852 ANGLE = 3664.1125 DIHED = 5360.7294 1-4 NB = 1794.2784 1-4 EEL = 24413.7124 VDWAALS = 30124.2564 EELEC = -312238.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 285385.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195523.4969 EKtot = 50114.7931 EPtot = -245638.2900 BOND = 1349.0474 ANGLE = 3639.1390 DIHED = 5337.7892 1-4 NB = 1794.1630 1-4 EEL = 24427.8102 VDWAALS = 29892.2804 EELEC = -312078.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 285386.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -195523.9474 EKtot = 50146.6380 EPtot = -245670.5853 BOND = 1424.8566 ANGLE = 3611.5836 DIHED = 5375.1254 1-4 NB = 1774.1306 1-4 EEL = 24399.3527 VDWAALS = 29629.1848 EELEC = -311884.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 285387.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195519.6949 EKtot = 49715.6817 EPtot = -245235.3766 BOND = 1428.8670 ANGLE = 3709.5264 DIHED = 5422.3000 1-4 NB = 1772.6545 1-4 EEL = 24328.4278 VDWAALS = 29700.9624 EELEC = -311598.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 285388.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195520.5764 EKtot = 49744.6806 EPtot = -245265.2570 BOND = 1416.6197 ANGLE = 3681.3661 DIHED = 5395.1796 1-4 NB = 1752.7792 1-4 EEL = 24401.4698 VDWAALS = 29881.7027 EELEC = -311794.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 285389.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195522.6976 EKtot = 49916.3055 EPtot = -245439.0030 BOND = 1332.9938 ANGLE = 3667.2675 DIHED = 5355.7241 1-4 NB = 1832.0659 1-4 EEL = 24425.6705 VDWAALS = 29909.2263 EELEC = -311961.9512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 285390.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195520.5287 EKtot = 49898.8172 EPtot = -245419.3459 BOND = 1428.3934 ANGLE = 3648.1125 DIHED = 5401.2405 1-4 NB = 1785.0214 1-4 EEL = 24328.5567 VDWAALS = 29740.7249 EELEC = -311751.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 285391.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195520.7408 EKtot = 49976.9497 EPtot = -245497.6905 BOND = 1426.7206 ANGLE = 3684.3622 DIHED = 5372.2273 1-4 NB = 1778.4586 1-4 EEL = 24311.8709 VDWAALS = 30278.1218 EELEC = -312349.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 285392.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195521.3291 EKtot = 49805.1886 EPtot = -245326.5176 BOND = 1438.9677 ANGLE = 3754.0158 DIHED = 5389.3509 1-4 NB = 1780.1941 1-4 EEL = 24392.3173 VDWAALS = 29722.8236 EELEC = -311804.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 285393.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195521.3809 EKtot = 49877.7780 EPtot = -245399.1588 BOND = 1393.6931 ANGLE = 3674.5285 DIHED = 5345.5965 1-4 NB = 1781.1992 1-4 EEL = 24334.7686 VDWAALS = 30112.0667 EELEC = -312041.0116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 285394.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195521.2829 EKtot = 49984.3605 EPtot = -245505.6434 BOND = 1368.0515 ANGLE = 3685.5805 DIHED = 5447.3466 1-4 NB = 1788.9594 1-4 EEL = 24389.1959 VDWAALS = 29978.7526 EELEC = -312163.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 285395.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195520.3958 EKtot = 49764.2165 EPtot = -245284.6123 BOND = 1407.0470 ANGLE = 3720.2680 DIHED = 5374.2134 1-4 NB = 1784.7943 1-4 EEL = 24382.6486 VDWAALS = 29937.2269 EELEC = -311890.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 285396.000 TEMP(K) = 304.48 PRESS = 0.0 Etot = -195521.1598 EKtot = 50207.4206 EPtot = -245728.5804 BOND = 1402.6526 ANGLE = 3627.6394 DIHED = 5397.9399 1-4 NB = 1811.4925 1-4 EEL = 24383.2217 VDWAALS = 30195.0995 EELEC = -312546.6260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 285397.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195519.6968 EKtot = 49793.4497 EPtot = -245313.1466 BOND = 1400.5049 ANGLE = 3767.8610 DIHED = 5401.3698 1-4 NB = 1785.5103 1-4 EEL = 24320.1754 VDWAALS = 29733.9530 EELEC = -311722.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 285398.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195521.7551 EKtot = 49999.3931 EPtot = -245521.1482 BOND = 1372.0349 ANGLE = 3719.3311 DIHED = 5402.3260 1-4 NB = 1792.0993 1-4 EEL = 24331.1921 VDWAALS = 29670.1245 EELEC = -311808.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 285399.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195520.0991 EKtot = 49839.4595 EPtot = -245359.5586 BOND = 1385.1084 ANGLE = 3664.4188 DIHED = 5371.0098 1-4 NB = 1797.7390 1-4 EEL = 24398.6990 VDWAALS = 30152.1855 EELEC = -312128.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 285400.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195520.5790 EKtot = 49846.2605 EPtot = -245366.8395 BOND = 1446.2640 ANGLE = 3692.5020 DIHED = 5343.3521 1-4 NB = 1803.3369 1-4 EEL = 24310.1350 VDWAALS = 29800.7944 EELEC = -311763.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2188E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 285400.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195521.5020 EKtot = 49924.5755 EPtot = -245446.0775 BOND = 1399.7561 ANGLE = 3718.9031 DIHED = 5390.4653 1-4 NB = 1783.2068 1-4 EEL = 24395.4616 VDWAALS = 29890.1037 EELEC = -312023.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2216E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 285400.000 TEMP(K) = 0.84 PRESS = 0.0 Etot = 1.0825 EKtot = 137.9235 EPtot = 138.2565 BOND = 31.5435 ANGLE = 46.3060 DIHED = 25.7757 1-4 NB = 19.2143 1-4 EEL = 46.3613 VDWAALS = 236.1689 EELEC = 296.8182 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1708 Ewald error estimate: 0.5864E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 7243.05 34.70 | Nonbond 13117.41 62.84 | Bond 3.23 0.02 | Angle 30.66 0.15 | Dihedral 121.70 0.58 | Shake 118.56 0.57 | RunMD 238.69 1.14 | Other 1.06 0.01 | ------------------------------ | Total 20874.37 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 482.88 2.31 | Build List 572.79 2.74 | --------------------------------- | Total 1055.67 5.06 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7358.77 35.25 | Exclude Masked 154.57 0.74 | Other 760.13 3.64 | --------------------------------- | Total 8273.48 39.63 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 221.00 1.06 | Grid Charges 200.35 0.96 | Scalar Sum 961.93 4.61 | Gradient Sum 287.82 1.38 | FFT 2083.54 9.98 | --------------------------------- | Total 3754.65 17.99 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.57 0.13 | Image Reassign 6.56 0.03 | FFT Reassign 0.04 0.00 | ------------------------------------ | Total 33.17 0.16 | Master Setup CPU time: 0.69 seconds | Master NonSetup CPU time: 21873.84 seconds | Master Total CPU time: 21874.53 seconds 6.08 hours | Master Setup wall time: 0 seconds | Master NonSetup wall time: 21996 seconds | Master Total wall time: 21996 seconds 6.11 hours