------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/03/2009 at 18:45:51 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod339.out | INPCRD: 123_1SVT_chainA_apo_prod338.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod339.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod339.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords =332800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 332801.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318041.8916 EKtot = 77781.8644 EPtot = -395823.7560 BOND = 1442.7726 ANGLE = 3750.5892 DIHED = 5407.6250 1-4 NB = 1776.4170 1-4 EEL = 24364.7832 VDWAALS = 52116.0751 EELEC = -484682.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 332802.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318042.0773 EKtot = 78229.9628 EPtot = -396272.0401 BOND = 1451.6664 ANGLE = 3725.6845 DIHED = 5475.7731 1-4 NB = 1780.5892 1-4 EEL = 24342.6467 VDWAALS = 52343.9048 EELEC = -485392.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 332803.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318041.4460 EKtot = 77914.9030 EPtot = -395956.3490 BOND = 1406.3463 ANGLE = 3732.0158 DIHED = 5418.6660 1-4 NB = 1792.0941 1-4 EEL = 24395.6015 VDWAALS = 52559.6102 EELEC = -485260.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 332804.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318040.3264 EKtot = 77713.9798 EPtot = -395754.3062 BOND = 1439.1017 ANGLE = 3777.6661 DIHED = 5379.1175 1-4 NB = 1788.3515 1-4 EEL = 24358.2978 VDWAALS = 52381.3829 EELEC = -484878.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 332805.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318042.2948 EKtot = 78260.1972 EPtot = -396302.4920 BOND = 1401.7450 ANGLE = 3695.5452 DIHED = 5359.8480 1-4 NB = 1826.1201 1-4 EEL = 24486.3032 VDWAALS = 52586.1953 EELEC = -485658.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8801E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 332806.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318042.3571 EKtot = 78189.1107 EPtot = -396231.4678 BOND = 1412.2430 ANGLE = 3678.7185 DIHED = 5383.1001 1-4 NB = 1784.3595 1-4 EEL = 24350.9776 VDWAALS = 52182.1675 EELEC = -485023.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 332807.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318041.7543 EKtot = 78129.8323 EPtot = -396171.5866 BOND = 1419.1914 ANGLE = 3786.3720 DIHED = 5356.1094 1-4 NB = 1750.0612 1-4 EEL = 24312.3018 VDWAALS = 52341.0700 EELEC = -485136.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 332808.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318039.9095 EKtot = 77941.6148 EPtot = -395981.5243 BOND = 1420.8104 ANGLE = 3719.3908 DIHED = 5354.7476 1-4 NB = 1794.9739 1-4 EEL = 24338.2772 VDWAALS = 52836.0090 EELEC = -485445.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 332809.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318042.1404 EKtot = 78268.0341 EPtot = -396310.1745 BOND = 1382.6045 ANGLE = 3665.6216 DIHED = 5391.3496 1-4 NB = 1800.5844 1-4 EEL = 24367.0379 VDWAALS = 52074.5895 EELEC = -484991.9620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 332810.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318040.8061 EKtot = 78150.5398 EPtot = -396191.3459 BOND = 1357.7748 ANGLE = 3777.9437 DIHED = 5383.1379 1-4 NB = 1781.9297 1-4 EEL = 24402.7091 VDWAALS = 52660.6136 EELEC = -485555.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 332811.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318042.1300 EKtot = 78177.4772 EPtot = -396219.6072 BOND = 1423.5925 ANGLE = 3702.8645 DIHED = 5368.1779 1-4 NB = 1772.0476 1-4 EEL = 24371.7254 VDWAALS = 52691.8599 EELEC = -485549.8750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 332812.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318044.6791 EKtot = 78390.0694 EPtot = -396434.7485 BOND = 1351.5101 ANGLE = 3585.9282 DIHED = 5392.7178 1-4 NB = 1788.8039 1-4 EEL = 24451.5443 VDWAALS = 52576.3536 EELEC = -485581.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 332813.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318042.9978 EKtot = 78279.8984 EPtot = -396322.8962 BOND = 1382.1761 ANGLE = 3682.3935 DIHED = 5400.4149 1-4 NB = 1796.9769 1-4 EEL = 24364.4095 VDWAALS = 52227.9044 EELEC = -485177.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 332814.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318040.6132 EKtot = 78228.6448 EPtot = -396269.2579 BOND = 1463.6576 ANGLE = 3711.4806 DIHED = 5359.4008 1-4 NB = 1794.0151 1-4 EEL = 24376.5379 VDWAALS = 52910.7074 EELEC = -485885.0573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 332815.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318042.2911 EKtot = 78161.7815 EPtot = -396204.0726 BOND = 1360.7805 ANGLE = 3728.8942 DIHED = 5370.6127 1-4 NB = 1802.4449 1-4 EEL = 24409.9316 VDWAALS = 52178.0604 EELEC = -485054.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 332816.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318041.6813 EKtot = 77957.7511 EPtot = -395999.4324 BOND = 1352.0712 ANGLE = 3684.8893 DIHED = 5353.4264 1-4 NB = 1799.0741 1-4 EEL = 24411.8088 VDWAALS = 52651.3441 EELEC = -485252.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 332817.000 TEMP(K) = 299.74 PRESS = 0.0 Etot = -318040.4963 EKtot = 77631.3766 EPtot = -395671.8730 BOND = 1396.8383 ANGLE = 3680.3042 DIHED = 5396.1826 1-4 NB = 1783.0393 1-4 EEL = 24463.6815 VDWAALS = 51824.0446 EELEC = -484215.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 332818.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318042.1537 EKtot = 78233.3377 EPtot = -396275.4913 BOND = 1370.3452 ANGLE = 3659.4930 DIHED = 5382.8588 1-4 NB = 1799.0906 1-4 EEL = 24471.9754 VDWAALS = 52130.8309 EELEC = -485090.0851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7750E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 332819.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318041.5690 EKtot = 78212.1701 EPtot = -396253.7391 BOND = 1373.4288 ANGLE = 3755.8040 DIHED = 5388.9767 1-4 NB = 1805.0877 1-4 EEL = 24365.2881 VDWAALS = 53014.3335 EELEC = -485956.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 332820.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318040.5069 EKtot = 78045.3511 EPtot = -396085.8580 BOND = 1371.6460 ANGLE = 3723.9942 DIHED = 5368.4690 1-4 NB = 1789.3846 1-4 EEL = 24349.5883 VDWAALS = 52683.0470 EELEC = -485371.9871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 332821.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318041.0634 EKtot = 77786.2940 EPtot = -395827.3574 BOND = 1404.6737 ANGLE = 3708.9432 DIHED = 5371.2199 1-4 NB = 1806.7459 1-4 EEL = 24438.4254 VDWAALS = 52748.4502 EELEC = -485305.8157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 332822.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318041.2070 EKtot = 78295.6731 EPtot = -396336.8801 BOND = 1432.3859 ANGLE = 3626.1109 DIHED = 5347.2044 1-4 NB = 1773.8835 1-4 EEL = 24316.0708 VDWAALS = 52584.3984 EELEC = -485416.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 332823.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318042.0951 EKtot = 78291.6541 EPtot = -396333.7492 BOND = 1420.9646 ANGLE = 3638.8340 DIHED = 5400.4473 1-4 NB = 1795.4168 1-4 EEL = 24374.2866 VDWAALS = 52329.1845 EELEC = -485292.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 332824.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318042.6687 EKtot = 78175.0132 EPtot = -396217.6819 BOND = 1369.9890 ANGLE = 3634.1776 DIHED = 5368.3038 1-4 NB = 1803.6262 1-4 EEL = 24345.3943 VDWAALS = 51857.9394 EELEC = -484597.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 332825.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318042.1811 EKtot = 78377.7078 EPtot = -396419.8888 BOND = 1404.3862 ANGLE = 3619.6643 DIHED = 5417.6969 1-4 NB = 1775.9360 1-4 EEL = 24411.6894 VDWAALS = 51989.6695 EELEC = -485038.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 332826.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318042.5831 EKtot = 78022.5218 EPtot = -396065.1049 BOND = 1346.1948 ANGLE = 3661.1269 DIHED = 5348.8092 1-4 NB = 1798.4509 1-4 EEL = 24387.5209 VDWAALS = 52373.1312 EELEC = -484980.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 332827.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318041.6910 EKtot = 78082.9321 EPtot = -396124.6231 BOND = 1341.2216 ANGLE = 3737.4137 DIHED = 5398.0806 1-4 NB = 1758.2030 1-4 EEL = 24353.8830 VDWAALS = 52196.5359 EELEC = -484909.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 332828.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318040.7340 EKtot = 78087.1992 EPtot = -396127.9331 BOND = 1443.4427 ANGLE = 3657.2916 DIHED = 5384.5517 1-4 NB = 1769.1403 1-4 EEL = 24380.4086 VDWAALS = 52060.5055 EELEC = -484823.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 332829.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318040.3270 EKtot = 78001.2652 EPtot = -396041.5923 BOND = 1354.4487 ANGLE = 3674.9420 DIHED = 5370.8799 1-4 NB = 1825.5469 1-4 EEL = 24517.1536 VDWAALS = 52001.4460 EELEC = -484786.0094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 332830.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318041.4007 EKtot = 78020.9727 EPtot = -396062.3734 BOND = 1407.9626 ANGLE = 3644.4241 DIHED = 5351.7898 1-4 NB = 1805.9986 1-4 EEL = 24337.9514 VDWAALS = 51909.4315 EELEC = -484519.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 332831.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318043.9067 EKtot = 78319.8310 EPtot = -396363.7377 BOND = 1401.3574 ANGLE = 3702.9553 DIHED = 5354.6085 1-4 NB = 1792.1036 1-4 EEL = 24308.6362 VDWAALS = 53208.9751 EELEC = -486132.3738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 332832.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318043.6161 EKtot = 78161.7097 EPtot = -396205.3258 BOND = 1426.8074 ANGLE = 3710.0265 DIHED = 5372.6063 1-4 NB = 1781.7617 1-4 EEL = 24303.0907 VDWAALS = 52309.3197 EELEC = -485108.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 332833.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318043.4687 EKtot = 78348.0486 EPtot = -396391.5173 BOND = 1386.0334 ANGLE = 3731.6870 DIHED = 5338.3002 1-4 NB = 1778.3171 1-4 EEL = 24405.4938 VDWAALS = 52827.0061 EELEC = -485858.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 332834.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318041.4069 EKtot = 77936.5231 EPtot = -395977.9300 BOND = 1433.1150 ANGLE = 3645.5451 DIHED = 5389.2020 1-4 NB = 1803.6994 1-4 EEL = 24399.3748 VDWAALS = 53050.8309 EELEC = -485699.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 332835.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318042.7306 EKtot = 77950.7568 EPtot = -395993.4874 BOND = 1384.5236 ANGLE = 3640.8794 DIHED = 5386.9616 1-4 NB = 1833.3879 1-4 EEL = 24308.6076 VDWAALS = 52408.4599 EELEC = -484956.3074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 332836.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318041.5254 EKtot = 77992.5306 EPtot = -396034.0560 BOND = 1355.0135 ANGLE = 3712.8577 DIHED = 5391.3140 1-4 NB = 1814.6918 1-4 EEL = 24368.0656 VDWAALS = 52442.7293 EELEC = -485118.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 332837.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318041.4558 EKtot = 78022.9130 EPtot = -396064.3688 BOND = 1415.5793 ANGLE = 3765.1890 DIHED = 5423.8579 1-4 NB = 1777.8760 1-4 EEL = 24307.6206 VDWAALS = 52338.0528 EELEC = -485092.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 332838.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318042.5327 EKtot = 78180.0454 EPtot = -396222.5781 BOND = 1372.1906 ANGLE = 3730.2983 DIHED = 5383.1873 1-4 NB = 1782.2887 1-4 EEL = 24330.0768 VDWAALS = 52552.0337 EELEC = -485372.6535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 332839.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318042.5298 EKtot = 77727.0046 EPtot = -395769.5344 BOND = 1408.6128 ANGLE = 3707.0031 DIHED = 5439.4554 1-4 NB = 1778.4593 1-4 EEL = 24353.3913 VDWAALS = 51950.0245 EELEC = -484406.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 332840.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318041.5701 EKtot = 78245.1627 EPtot = -396286.7328 BOND = 1393.0107 ANGLE = 3749.7207 DIHED = 5367.0324 1-4 NB = 1779.6289 1-4 EEL = 24373.0225 VDWAALS = 52835.1099 EELEC = -485784.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3305E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 332841.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318043.1023 EKtot = 78170.0960 EPtot = -396213.1983 BOND = 1331.9208 ANGLE = 3772.9190 DIHED = 5371.8360 1-4 NB = 1805.5695 1-4 EEL = 24338.0803 VDWAALS = 53015.4011 EELEC = -485848.9248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 332842.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318041.9422 EKtot = 77916.7789 EPtot = -395958.7211 BOND = 1441.2370 ANGLE = 3697.0902 DIHED = 5353.5017 1-4 NB = 1786.1400 1-4 EEL = 24429.2546 VDWAALS = 52175.0829 EELEC = -484841.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 332843.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318042.5495 EKtot = 77853.0229 EPtot = -395895.5725 BOND = 1394.9707 ANGLE = 3779.1961 DIHED = 5379.1119 1-4 NB = 1793.9846 1-4 EEL = 24352.4963 VDWAALS = 52562.3384 EELEC = -485157.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 332844.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318041.1372 EKtot = 77855.5068 EPtot = -395896.6440 BOND = 1352.6352 ANGLE = 3719.3283 DIHED = 5399.2829 1-4 NB = 1790.6294 1-4 EEL = 24380.9616 VDWAALS = 52610.0756 EELEC = -485149.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 332845.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318041.1030 EKtot = 78098.4079 EPtot = -396139.5109 BOND = 1426.2098 ANGLE = 3609.3613 DIHED = 5387.0605 1-4 NB = 1798.2656 1-4 EEL = 24386.1838 VDWAALS = 52732.6314 EELEC = -485479.2233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 332846.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318041.7070 EKtot = 78267.6376 EPtot = -396309.3446 BOND = 1406.0149 ANGLE = 3669.7932 DIHED = 5368.0701 1-4 NB = 1765.9645 1-4 EEL = 24390.7469 VDWAALS = 52326.5012 EELEC = -485236.4353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 332847.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318041.0946 EKtot = 77872.7828 EPtot = -395913.8774 BOND = 1394.8667 ANGLE = 3680.7233 DIHED = 5385.0768 1-4 NB = 1785.9097 1-4 EEL = 24318.6822 VDWAALS = 52338.5030 EELEC = -484817.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 332848.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318041.4206 EKtot = 78087.5378 EPtot = -396128.9584 BOND = 1393.7395 ANGLE = 3635.8367 DIHED = 5393.4035 1-4 NB = 1818.1883 1-4 EEL = 24478.4970 VDWAALS = 52700.3772 EELEC = -485549.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 332849.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318041.2333 EKtot = 77912.4312 EPtot = -395953.6645 BOND = 1395.9329 ANGLE = 3677.3832 DIHED = 5421.3028 1-4 NB = 1782.7859 1-4 EEL = 24374.4036 VDWAALS = 52492.5684 EELEC = -485098.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 332850.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318040.8976 EKtot = 78131.6126 EPtot = -396172.5102 BOND = 1419.8830 ANGLE = 3668.5052 DIHED = 5388.0229 1-4 NB = 1789.3697 1-4 EEL = 24423.4786 VDWAALS = 51890.4364 EELEC = -484752.2061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9886E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 332851.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318041.2157 EKtot = 78069.6846 EPtot = -396110.9003 BOND = 1418.5692 ANGLE = 3748.2089 DIHED = 5410.9513 1-4 NB = 1767.6318 1-4 EEL = 24379.2957 VDWAALS = 52667.4183 EELEC = -485502.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 332852.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318041.9087 EKtot = 78087.3718 EPtot = -396129.2805 BOND = 1435.0722 ANGLE = 3638.7964 DIHED = 5409.5307 1-4 NB = 1803.4705 1-4 EEL = 24355.1296 VDWAALS = 52306.2899 EELEC = -485077.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 332853.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318042.8841 EKtot = 77961.5573 EPtot = -396004.4413 BOND = 1352.1399 ANGLE = 3765.4187 DIHED = 5396.1654 1-4 NB = 1810.1778 1-4 EEL = 24388.7485 VDWAALS = 52608.4982 EELEC = -485325.5898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 332854.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318042.9859 EKtot = 78216.1965 EPtot = -396259.1824 BOND = 1387.4396 ANGLE = 3681.6916 DIHED = 5414.7551 1-4 NB = 1759.1271 1-4 EEL = 24357.1160 VDWAALS = 52328.5310 EELEC = -485187.8428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 332855.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318040.2436 EKtot = 77936.5961 EPtot = -395976.8397 BOND = 1378.2539 ANGLE = 3738.1232 DIHED = 5372.5168 1-4 NB = 1761.1603 1-4 EEL = 24441.3014 VDWAALS = 52381.3230 EELEC = -485049.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 332856.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318041.9687 EKtot = 78190.4501 EPtot = -396232.4188 BOND = 1405.8768 ANGLE = 3724.9418 DIHED = 5369.7700 1-4 NB = 1768.8958 1-4 EEL = 24356.3416 VDWAALS = 52334.9424 EELEC = -485193.1872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 332857.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318041.3892 EKtot = 78136.0690 EPtot = -396177.4582 BOND = 1393.4209 ANGLE = 3657.2264 DIHED = 5400.6358 1-4 NB = 1814.4954 1-4 EEL = 24343.4454 VDWAALS = 52670.1525 EELEC = -485456.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2075E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 332858.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318042.0845 EKtot = 78207.2125 EPtot = -396249.2971 BOND = 1389.6143 ANGLE = 3679.6794 DIHED = 5373.4682 1-4 NB = 1811.1309 1-4 EEL = 24399.9015 VDWAALS = 52455.1114 EELEC = -485358.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 332859.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318042.1845 EKtot = 77936.3732 EPtot = -395978.5577 BOND = 1356.1948 ANGLE = 3721.1177 DIHED = 5412.4782 1-4 NB = 1793.8352 1-4 EEL = 24420.1235 VDWAALS = 53087.7981 EELEC = -485770.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 332860.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318040.7707 EKtot = 78247.1872 EPtot = -396287.9579 BOND = 1449.6727 ANGLE = 3647.6939 DIHED = 5368.2552 1-4 NB = 1792.3337 1-4 EEL = 24472.9078 VDWAALS = 52531.7836 EELEC = -485550.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1751E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 332861.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318041.4863 EKtot = 78213.0547 EPtot = -396254.5410 BOND = 1357.3744 ANGLE = 3707.9128 DIHED = 5398.7090 1-4 NB = 1778.4789 1-4 EEL = 24408.3896 VDWAALS = 52111.1766 EELEC = -485016.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 332862.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318040.2661 EKtot = 77976.4647 EPtot = -396016.7307 BOND = 1465.2521 ANGLE = 3703.6438 DIHED = 5384.6170 1-4 NB = 1763.2535 1-4 EEL = 24470.4235 VDWAALS = 52608.3208 EELEC = -485412.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 332863.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318042.0002 EKtot = 78001.0164 EPtot = -396043.0166 BOND = 1350.9124 ANGLE = 3693.5153 DIHED = 5390.9599 1-4 NB = 1798.1001 1-4 EEL = 24344.8036 VDWAALS = 52273.4646 EELEC = -484894.7726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 332864.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318039.4728 EKtot = 78066.8843 EPtot = -396106.3571 BOND = 1374.0121 ANGLE = 3722.3141 DIHED = 5398.2860 1-4 NB = 1788.5003 1-4 EEL = 24384.5161 VDWAALS = 52137.4705 EELEC = -484911.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 332865.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318040.0428 EKtot = 78016.9650 EPtot = -396057.0078 BOND = 1317.3576 ANGLE = 3657.3542 DIHED = 5397.2589 1-4 NB = 1825.2739 1-4 EEL = 24481.3143 VDWAALS = 52335.3038 EELEC = -485070.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 332866.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318040.3317 EKtot = 78068.4802 EPtot = -396108.8119 BOND = 1414.8832 ANGLE = 3644.6710 DIHED = 5405.7848 1-4 NB = 1797.0354 1-4 EEL = 24469.3803 VDWAALS = 52680.9734 EELEC = -485521.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 332867.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318042.5098 EKtot = 78295.8686 EPtot = -396338.3784 BOND = 1390.5938 ANGLE = 3639.0994 DIHED = 5412.8751 1-4 NB = 1804.6907 1-4 EEL = 24459.0126 VDWAALS = 52501.4965 EELEC = -485546.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 332868.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318041.5552 EKtot = 78193.7361 EPtot = -396235.2913 BOND = 1426.7853 ANGLE = 3681.2390 DIHED = 5428.9648 1-4 NB = 1767.9624 1-4 EEL = 24395.1356 VDWAALS = 52746.4009 EELEC = -485681.7794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 332869.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318041.7321 EKtot = 77828.7076 EPtot = -395870.4397 BOND = 1405.3074 ANGLE = 3710.1812 DIHED = 5346.3030 1-4 NB = 1780.9932 1-4 EEL = 24421.4006 VDWAALS = 52589.5035 EELEC = -485124.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 332870.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318040.1419 EKtot = 77832.3402 EPtot = -395872.4821 BOND = 1475.1308 ANGLE = 3712.1834 DIHED = 5402.5174 1-4 NB = 1762.8273 1-4 EEL = 24373.4730 VDWAALS = 52646.3968 EELEC = -485245.0109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 332871.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318042.4599 EKtot = 78214.2828 EPtot = -396256.7428 BOND = 1329.5032 ANGLE = 3669.5829 DIHED = 5388.3461 1-4 NB = 1828.0552 1-4 EEL = 24434.1642 VDWAALS = 52396.0151 EELEC = -485302.4094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 332872.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318042.3206 EKtot = 78414.8687 EPtot = -396457.1893 BOND = 1365.3094 ANGLE = 3666.9433 DIHED = 5351.0783 1-4 NB = 1805.5472 1-4 EEL = 24467.6791 VDWAALS = 52239.8422 EELEC = -485353.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 332873.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318041.7390 EKtot = 78214.0563 EPtot = -396255.7953 BOND = 1364.6149 ANGLE = 3767.9544 DIHED = 5368.5011 1-4 NB = 1772.4223 1-4 EEL = 24313.3369 VDWAALS = 52413.9105 EELEC = -485256.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 332874.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318042.3935 EKtot = 78430.9204 EPtot = -396473.3139 BOND = 1362.4953 ANGLE = 3722.4048 DIHED = 5357.2451 1-4 NB = 1798.8293 1-4 EEL = 24390.2626 VDWAALS = 53016.9927 EELEC = -486121.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 332875.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318042.3543 EKtot = 78252.1885 EPtot = -396294.5429 BOND = 1362.3425 ANGLE = 3715.9450 DIHED = 5359.8176 1-4 NB = 1810.5851 1-4 EEL = 24376.8319 VDWAALS = 52296.2073 EELEC = -485216.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 332876.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318042.8070 EKtot = 77871.0227 EPtot = -395913.8297 BOND = 1353.9714 ANGLE = 3728.8724 DIHED = 5375.9807 1-4 NB = 1781.1602 1-4 EEL = 24352.4213 VDWAALS = 52597.3162 EELEC = -485103.5519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 332877.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318042.3353 EKtot = 77897.0446 EPtot = -395939.3798 BOND = 1369.6938 ANGLE = 3678.1915 DIHED = 5372.1974 1-4 NB = 1799.2246 1-4 EEL = 24408.8262 VDWAALS = 51865.7241 EELEC = -484433.2373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 332878.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318042.3636 EKtot = 77928.2138 EPtot = -395970.5774 BOND = 1378.6593 ANGLE = 3667.3116 DIHED = 5360.0297 1-4 NB = 1827.5135 1-4 EEL = 24380.5735 VDWAALS = 52806.6724 EELEC = -485391.3374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 332879.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318041.0421 EKtot = 78118.4837 EPtot = -396159.5258 BOND = 1375.1434 ANGLE = 3720.2378 DIHED = 5395.1685 1-4 NB = 1770.6000 1-4 EEL = 24371.6703 VDWAALS = 51884.0871 EELEC = -484676.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 332880.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318041.8665 EKtot = 78236.3162 EPtot = -396278.1827 BOND = 1391.4763 ANGLE = 3641.8211 DIHED = 5400.0034 1-4 NB = 1790.5309 1-4 EEL = 24391.9308 VDWAALS = 52123.4283 EELEC = -485017.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 332881.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318043.0142 EKtot = 78467.7887 EPtot = -396510.8028 BOND = 1408.0261 ANGLE = 3657.4118 DIHED = 5400.9460 1-4 NB = 1791.5893 1-4 EEL = 24434.6661 VDWAALS = 52129.9573 EELEC = -485333.3996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 332882.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318042.0930 EKtot = 78014.1483 EPtot = -396056.2413 BOND = 1400.2708 ANGLE = 3740.8212 DIHED = 5364.8764 1-4 NB = 1775.7249 1-4 EEL = 24366.1280 VDWAALS = 52842.9187 EELEC = -485546.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 332883.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318043.8537 EKtot = 78313.8486 EPtot = -396357.7022 BOND = 1398.3659 ANGLE = 3668.7944 DIHED = 5404.0770 1-4 NB = 1787.4231 1-4 EEL = 24396.9576 VDWAALS = 52557.8691 EELEC = -485571.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 332884.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318044.2773 EKtot = 77871.7049 EPtot = -395915.9822 BOND = 1387.1533 ANGLE = 3687.2074 DIHED = 5388.2238 1-4 NB = 1798.2342 1-4 EEL = 24362.4712 VDWAALS = 51878.9364 EELEC = -484418.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 332885.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318042.7344 EKtot = 78044.6575 EPtot = -396087.3920 BOND = 1413.9758 ANGLE = 3671.4447 DIHED = 5371.8246 1-4 NB = 1779.9176 1-4 EEL = 24389.4014 VDWAALS = 51771.8179 EELEC = -484485.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 332886.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318043.0165 EKtot = 78212.8991 EPtot = -396255.9156 BOND = 1414.9315 ANGLE = 3687.2401 DIHED = 5399.7005 1-4 NB = 1788.6616 1-4 EEL = 24394.3566 VDWAALS = 52384.1713 EELEC = -485324.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 332887.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -318043.2026 EKtot = 78534.9889 EPtot = -396578.1914 BOND = 1350.9841 ANGLE = 3658.0054 DIHED = 5429.5106 1-4 NB = 1774.5414 1-4 EEL = 24367.2397 VDWAALS = 52811.8804 EELEC = -485970.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 332888.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318042.8463 EKtot = 78191.2845 EPtot = -396234.1308 BOND = 1397.3042 ANGLE = 3707.7022 DIHED = 5396.7971 1-4 NB = 1790.0851 1-4 EEL = 24394.7862 VDWAALS = 52531.2385 EELEC = -485452.0441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 332889.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318042.0105 EKtot = 78189.1116 EPtot = -396231.1221 BOND = 1414.9983 ANGLE = 3711.8401 DIHED = 5395.3142 1-4 NB = 1776.1568 1-4 EEL = 24389.1311 VDWAALS = 52115.2611 EELEC = -485033.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 332890.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318040.4249 EKtot = 78147.8505 EPtot = -396188.2754 BOND = 1405.9048 ANGLE = 3762.1925 DIHED = 5392.4980 1-4 NB = 1808.2610 1-4 EEL = 24371.5286 VDWAALS = 53182.4822 EELEC = -486111.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 332891.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318043.1704 EKtot = 78530.8306 EPtot = -396574.0010 BOND = 1401.5384 ANGLE = 3707.9324 DIHED = 5398.2176 1-4 NB = 1778.2415 1-4 EEL = 24326.3573 VDWAALS = 52356.6014 EELEC = -485542.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 332892.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318042.2477 EKtot = 78063.5884 EPtot = -396105.8360 BOND = 1387.7309 ANGLE = 3772.0681 DIHED = 5353.4587 1-4 NB = 1807.5838 1-4 EEL = 24419.3709 VDWAALS = 52336.8107 EELEC = -485182.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 332893.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318041.3779 EKtot = 78236.6580 EPtot = -396278.0358 BOND = 1395.2985 ANGLE = 3682.5461 DIHED = 5383.5067 1-4 NB = 1764.8652 1-4 EEL = 24378.0927 VDWAALS = 52445.3227 EELEC = -485327.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 332894.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318042.3767 EKtot = 78311.5594 EPtot = -396353.9361 BOND = 1390.6014 ANGLE = 3699.1346 DIHED = 5363.7547 1-4 NB = 1798.5682 1-4 EEL = 24427.7774 VDWAALS = 52084.8757 EELEC = -485118.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 332895.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318040.2049 EKtot = 77867.3834 EPtot = -395907.5883 BOND = 1399.5259 ANGLE = 3760.4193 DIHED = 5376.3766 1-4 NB = 1807.9846 1-4 EEL = 24358.5478 VDWAALS = 52743.5350 EELEC = -485353.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3179E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 332896.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318041.4765 EKtot = 78167.0633 EPtot = -396208.5398 BOND = 1417.2385 ANGLE = 3775.6705 DIHED = 5360.4826 1-4 NB = 1768.1050 1-4 EEL = 24380.8952 VDWAALS = 52676.5114 EELEC = -485587.4430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 332897.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318042.0621 EKtot = 78201.4919 EPtot = -396243.5540 BOND = 1394.7140 ANGLE = 3719.5807 DIHED = 5413.0484 1-4 NB = 1789.7952 1-4 EEL = 24396.2275 VDWAALS = 52197.5138 EELEC = -485154.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 332898.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318042.3823 EKtot = 78143.3627 EPtot = -396185.7450 BOND = 1379.6665 ANGLE = 3737.1410 DIHED = 5421.4488 1-4 NB = 1802.8779 1-4 EEL = 24324.7450 VDWAALS = 51784.2727 EELEC = -484635.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 332899.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318044.6567 EKtot = 78429.2606 EPtot = -396473.9172 BOND = 1390.6937 ANGLE = 3680.2773 DIHED = 5376.8661 1-4 NB = 1763.2762 1-4 EEL = 24327.4589 VDWAALS = 52636.6775 EELEC = -485649.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 332900.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318042.5373 EKtot = 78190.9101 EPtot = -396233.4474 BOND = 1466.2865 ANGLE = 3684.2349 DIHED = 5370.4905 1-4 NB = 1787.1859 1-4 EEL = 24379.8099 VDWAALS = 52521.9998 EELEC = -485443.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 332901.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318041.6380 EKtot = 78115.6877 EPtot = -396157.3257 BOND = 1404.8791 ANGLE = 3723.8808 DIHED = 5369.6566 1-4 NB = 1771.9903 1-4 EEL = 24342.6743 VDWAALS = 52442.1356 EELEC = -485212.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 332902.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318040.7193 EKtot = 77941.0249 EPtot = -395981.7443 BOND = 1373.6901 ANGLE = 3679.3082 DIHED = 5366.6960 1-4 NB = 1806.7909 1-4 EEL = 24380.5036 VDWAALS = 52347.1418 EELEC = -484935.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 332903.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318044.1835 EKtot = 78259.0085 EPtot = -396303.1920 BOND = 1377.7572 ANGLE = 3659.6477 DIHED = 5375.5381 1-4 NB = 1778.3902 1-4 EEL = 24365.2419 VDWAALS = 51899.5630 EELEC = -484759.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 332904.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318041.5213 EKtot = 77938.3109 EPtot = -395979.8321 BOND = 1389.7848 ANGLE = 3747.3301 DIHED = 5402.2353 1-4 NB = 1809.4137 1-4 EEL = 24404.7308 VDWAALS = 52556.1936 EELEC = -485289.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 332905.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318041.4198 EKtot = 78118.3933 EPtot = -396159.8131 BOND = 1442.7709 ANGLE = 3799.2516 DIHED = 5376.3557 1-4 NB = 1766.8693 1-4 EEL = 24335.3820 VDWAALS = 52408.9633 EELEC = -485289.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 332906.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318042.1300 EKtot = 78100.3859 EPtot = -396142.5160 BOND = 1368.7974 ANGLE = 3734.8976 DIHED = 5394.6456 1-4 NB = 1818.9701 1-4 EEL = 24326.0600 VDWAALS = 52519.7747 EELEC = -485305.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 332907.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318042.1130 EKtot = 78222.6451 EPtot = -396264.7581 BOND = 1364.1286 ANGLE = 3636.2753 DIHED = 5375.2883 1-4 NB = 1792.5310 1-4 EEL = 24402.4759 VDWAALS = 52667.7546 EELEC = -485503.2117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 332908.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318041.8398 EKtot = 78302.0140 EPtot = -396343.8539 BOND = 1389.4098 ANGLE = 3681.2281 DIHED = 5420.4136 1-4 NB = 1810.8973 1-4 EEL = 24391.2583 VDWAALS = 52379.9519 EELEC = -485417.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 332909.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318040.8003 EKtot = 77915.5831 EPtot = -395956.3833 BOND = 1362.3487 ANGLE = 3717.7119 DIHED = 5369.5840 1-4 NB = 1790.7989 1-4 EEL = 24376.6268 VDWAALS = 52597.6487 EELEC = -485171.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 332910.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318041.4367 EKtot = 77906.6099 EPtot = -395948.0466 BOND = 1357.6534 ANGLE = 3733.0547 DIHED = 5393.9217 1-4 NB = 1780.8264 1-4 EEL = 24388.2437 VDWAALS = 51979.4253 EELEC = -484581.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 332911.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318042.7930 EKtot = 77911.9230 EPtot = -395954.7160 BOND = 1398.9783 ANGLE = 3725.0475 DIHED = 5393.5359 1-4 NB = 1779.9293 1-4 EEL = 24327.2322 VDWAALS = 52761.9143 EELEC = -485341.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 332912.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318042.2123 EKtot = 78142.6331 EPtot = -396184.8454 BOND = 1397.6362 ANGLE = 3740.5653 DIHED = 5362.6590 1-4 NB = 1805.9351 1-4 EEL = 24394.6397 VDWAALS = 53019.9718 EELEC = -485906.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 332913.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318040.6089 EKtot = 77981.5210 EPtot = -396022.1299 BOND = 1389.4031 ANGLE = 3699.7568 DIHED = 5355.4943 1-4 NB = 1803.6119 1-4 EEL = 24388.5901 VDWAALS = 52344.0728 EELEC = -485003.0590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 332914.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318043.0414 EKtot = 78364.1008 EPtot = -396407.1422 BOND = 1387.8677 ANGLE = 3650.3754 DIHED = 5416.0330 1-4 NB = 1776.1994 1-4 EEL = 24393.4581 VDWAALS = 52144.5466 EELEC = -485175.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 332915.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318041.7561 EKtot = 78039.3846 EPtot = -396081.1406 BOND = 1414.6764 ANGLE = 3703.3572 DIHED = 5386.6555 1-4 NB = 1763.8724 1-4 EEL = 24355.2475 VDWAALS = 52903.9484 EELEC = -485608.8980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 332916.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318042.7551 EKtot = 78394.9267 EPtot = -396437.6818 BOND = 1413.0143 ANGLE = 3646.7161 DIHED = 5364.4910 1-4 NB = 1795.9423 1-4 EEL = 24408.3386 VDWAALS = 52946.0012 EELEC = -486012.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 332917.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318044.5104 EKtot = 78199.4644 EPtot = -396243.9748 BOND = 1385.9630 ANGLE = 3665.0925 DIHED = 5390.7241 1-4 NB = 1755.8690 1-4 EEL = 24280.7426 VDWAALS = 52026.7287 EELEC = -484749.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 332918.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318043.4405 EKtot = 78066.8607 EPtot = -396110.3012 BOND = 1413.4453 ANGLE = 3735.6961 DIHED = 5383.2771 1-4 NB = 1782.9919 1-4 EEL = 24381.7665 VDWAALS = 52543.2155 EELEC = -485350.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 332919.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318043.1261 EKtot = 78254.4386 EPtot = -396297.5647 BOND = 1391.3196 ANGLE = 3649.1112 DIHED = 5386.7751 1-4 NB = 1792.9364 1-4 EEL = 24320.3769 VDWAALS = 52426.2536 EELEC = -485264.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 332920.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318042.9145 EKtot = 78188.6104 EPtot = -396231.5248 BOND = 1346.5757 ANGLE = 3800.5528 DIHED = 5356.3447 1-4 NB = 1806.2725 1-4 EEL = 24265.6099 VDWAALS = 52687.5557 EELEC = -485494.4361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 332921.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318041.5080 EKtot = 78362.5599 EPtot = -396404.0679 BOND = 1382.4662 ANGLE = 3718.8910 DIHED = 5372.2115 1-4 NB = 1808.5593 1-4 EEL = 24351.8493 VDWAALS = 52613.2063 EELEC = -485651.2514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 332922.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318042.5868 EKtot = 78385.9601 EPtot = -396428.5469 BOND = 1374.4492 ANGLE = 3716.8136 DIHED = 5429.1416 1-4 NB = 1780.5512 1-4 EEL = 24335.8907 VDWAALS = 52645.7560 EELEC = -485711.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 332923.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318042.3209 EKtot = 78016.7473 EPtot = -396059.0682 BOND = 1375.6894 ANGLE = 3715.0829 DIHED = 5421.7391 1-4 NB = 1790.7870 1-4 EEL = 24367.6202 VDWAALS = 51906.6104 EELEC = -484636.5971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 332924.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318044.0707 EKtot = 78157.8560 EPtot = -396201.9268 BOND = 1413.1026 ANGLE = 3742.9296 DIHED = 5404.8296 1-4 NB = 1803.0694 1-4 EEL = 24346.8742 VDWAALS = 52095.9530 EELEC = -485008.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 332925.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318041.9932 EKtot = 77886.4265 EPtot = -395928.4197 BOND = 1441.6711 ANGLE = 3731.3623 DIHED = 5371.9714 1-4 NB = 1811.3385 1-4 EEL = 24317.4290 VDWAALS = 52810.0368 EELEC = -485412.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 332926.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318042.0471 EKtot = 78267.5911 EPtot = -396309.6382 BOND = 1417.2906 ANGLE = 3596.1700 DIHED = 5403.7287 1-4 NB = 1804.5750 1-4 EEL = 24357.7572 VDWAALS = 52582.9063 EELEC = -485472.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 332927.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318042.0523 EKtot = 78429.7440 EPtot = -396471.7963 BOND = 1395.5651 ANGLE = 3657.5210 DIHED = 5413.7347 1-4 NB = 1802.5990 1-4 EEL = 24339.5905 VDWAALS = 52557.5400 EELEC = -485638.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 332928.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -318043.3425 EKtot = 78622.3827 EPtot = -396665.7251 BOND = 1436.1312 ANGLE = 3704.7424 DIHED = 5377.4557 1-4 NB = 1788.7387 1-4 EEL = 24346.6755 VDWAALS = 52624.5260 EELEC = -485943.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 332929.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318042.1286 EKtot = 78159.9340 EPtot = -396202.0626 BOND = 1377.2445 ANGLE = 3753.1286 DIHED = 5402.7200 1-4 NB = 1791.0979 1-4 EEL = 24368.4076 VDWAALS = 52521.7954 EELEC = -485416.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 332930.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318041.3426 EKtot = 78043.6692 EPtot = -396085.0118 BOND = 1362.1344 ANGLE = 3728.2859 DIHED = 5391.7327 1-4 NB = 1769.3240 1-4 EEL = 24393.5934 VDWAALS = 51947.8273 EELEC = -484677.9095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 332931.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318044.1125 EKtot = 78312.2169 EPtot = -396356.3294 BOND = 1455.2696 ANGLE = 3675.0916 DIHED = 5438.9653 1-4 NB = 1810.4213 1-4 EEL = 24350.0024 VDWAALS = 52100.4638 EELEC = -485186.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 332932.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318042.5676 EKtot = 78099.9821 EPtot = -396142.5497 BOND = 1359.3893 ANGLE = 3739.4984 DIHED = 5424.5281 1-4 NB = 1785.0771 1-4 EEL = 24392.1556 VDWAALS = 52129.3302 EELEC = -484972.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 332933.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318042.5531 EKtot = 78041.9483 EPtot = -396084.5014 BOND = 1421.6764 ANGLE = 3718.2587 DIHED = 5389.6745 1-4 NB = 1782.5047 1-4 EEL = 24290.9285 VDWAALS = 52240.6362 EELEC = -484928.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 332934.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318042.7417 EKtot = 78084.7291 EPtot = -396127.4708 BOND = 1397.4014 ANGLE = 3731.0567 DIHED = 5399.3211 1-4 NB = 1763.6945 1-4 EEL = 24368.1084 VDWAALS = 51904.2508 EELEC = -484691.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 332935.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318042.2321 EKtot = 77727.3410 EPtot = -395769.5731 BOND = 1381.0627 ANGLE = 3767.1646 DIHED = 5398.6125 1-4 NB = 1788.3646 1-4 EEL = 24331.2638 VDWAALS = 51701.3875 EELEC = -484137.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 332936.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318041.9685 EKtot = 77850.3286 EPtot = -395892.2971 BOND = 1398.5507 ANGLE = 3698.0239 DIHED = 5409.3066 1-4 NB = 1771.7993 1-4 EEL = 24335.1499 VDWAALS = 52595.5079 EELEC = -485100.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 332937.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318041.9218 EKtot = 78465.9777 EPtot = -396507.8994 BOND = 1387.4535 ANGLE = 3685.0047 DIHED = 5386.8060 1-4 NB = 1822.7909 1-4 EEL = 24348.4936 VDWAALS = 52392.5440 EELEC = -485530.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 332938.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318041.4866 EKtot = 77992.5411 EPtot = -396034.0277 BOND = 1455.9286 ANGLE = 3720.8607 DIHED = 5374.9381 1-4 NB = 1778.5833 1-4 EEL = 24369.2060 VDWAALS = 52211.1728 EELEC = -484944.7172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 332939.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318042.4568 EKtot = 77930.4683 EPtot = -395972.9251 BOND = 1377.7743 ANGLE = 3716.6710 DIHED = 5388.2181 1-4 NB = 1826.0984 1-4 EEL = 24342.1834 VDWAALS = 52700.4077 EELEC = -485324.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 332940.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318043.5221 EKtot = 78125.7070 EPtot = -396169.2291 BOND = 1383.2777 ANGLE = 3690.7918 DIHED = 5418.9930 1-4 NB = 1784.8664 1-4 EEL = 24340.5330 VDWAALS = 52665.6975 EELEC = -485453.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 332941.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318041.2546 EKtot = 78177.6703 EPtot = -396218.9248 BOND = 1383.6269 ANGLE = 3769.6375 DIHED = 5392.1604 1-4 NB = 1791.7204 1-4 EEL = 24321.5443 VDWAALS = 52265.3066 EELEC = -485142.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 332942.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318042.4281 EKtot = 78237.9245 EPtot = -396280.3526 BOND = 1372.8561 ANGLE = 3562.1076 DIHED = 5439.6539 1-4 NB = 1795.8274 1-4 EEL = 24413.2081 VDWAALS = 52270.4822 EELEC = -485134.4880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 332943.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318043.0517 EKtot = 78148.7849 EPtot = -396191.8366 BOND = 1396.4098 ANGLE = 3665.7740 DIHED = 5397.5936 1-4 NB = 1806.6940 1-4 EEL = 24422.6435 VDWAALS = 52014.2913 EELEC = -484895.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 332944.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318041.1628 EKtot = 78144.8027 EPtot = -396185.9655 BOND = 1409.6753 ANGLE = 3752.6176 DIHED = 5417.2266 1-4 NB = 1775.5279 1-4 EEL = 24356.0473 VDWAALS = 52182.2719 EELEC = -485079.3321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 332945.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318040.1239 EKtot = 78165.0237 EPtot = -396205.1476 BOND = 1431.2553 ANGLE = 3734.2159 DIHED = 5427.6848 1-4 NB = 1783.4679 1-4 EEL = 24404.8946 VDWAALS = 52326.1719 EELEC = -485312.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 332946.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318039.9896 EKtot = 78024.7157 EPtot = -396064.7053 BOND = 1401.6964 ANGLE = 3730.1980 DIHED = 5397.5670 1-4 NB = 1801.8302 1-4 EEL = 24384.4199 VDWAALS = 52072.4971 EELEC = -484852.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 332947.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318042.7405 EKtot = 78125.1215 EPtot = -396167.8620 BOND = 1362.5200 ANGLE = 3715.2512 DIHED = 5400.0440 1-4 NB = 1795.8418 1-4 EEL = 24402.7781 VDWAALS = 52548.6986 EELEC = -485392.9956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 332948.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318040.7622 EKtot = 77990.9457 EPtot = -396031.7079 BOND = 1428.7244 ANGLE = 3732.3152 DIHED = 5373.4960 1-4 NB = 1790.8045 1-4 EEL = 24382.6928 VDWAALS = 52583.5993 EELEC = -485323.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 332949.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318041.3558 EKtot = 78289.2301 EPtot = -396330.5859 BOND = 1416.2944 ANGLE = 3710.7351 DIHED = 5421.6932 1-4 NB = 1757.1896 1-4 EEL = 24277.4046 VDWAALS = 52247.0179 EELEC = -485160.9207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 332950.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318043.3612 EKtot = 78043.7150 EPtot = -396087.0762 BOND = 1413.9732 ANGLE = 3701.6283 DIHED = 5413.6440 1-4 NB = 1792.0293 1-4 EEL = 24349.5381 VDWAALS = 51734.0687 EELEC = -484491.9579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 332951.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318043.0421 EKtot = 78476.8424 EPtot = -396519.8846 BOND = 1375.5990 ANGLE = 3720.3508 DIHED = 5355.2144 1-4 NB = 1782.9407 1-4 EEL = 24384.4733 VDWAALS = 52345.1603 EELEC = -485483.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 332952.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318041.1754 EKtot = 78000.3851 EPtot = -396041.5604 BOND = 1373.8489 ANGLE = 3733.9539 DIHED = 5411.5405 1-4 NB = 1790.8766 1-4 EEL = 24358.1575 VDWAALS = 51873.4156 EELEC = -484583.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 332953.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318041.7945 EKtot = 78004.6155 EPtot = -396046.4100 BOND = 1379.6623 ANGLE = 3678.1678 DIHED = 5399.3418 1-4 NB = 1825.7149 1-4 EEL = 24394.8867 VDWAALS = 52877.8176 EELEC = -485602.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 332954.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318042.0404 EKtot = 78311.3084 EPtot = -396353.3489 BOND = 1454.7623 ANGLE = 3692.0215 DIHED = 5404.6569 1-4 NB = 1779.7559 1-4 EEL = 24352.6575 VDWAALS = 52634.9107 EELEC = -485672.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 332955.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318041.3446 EKtot = 77960.6727 EPtot = -396002.0173 BOND = 1454.4191 ANGLE = 3679.4263 DIHED = 5410.8320 1-4 NB = 1782.1118 1-4 EEL = 24323.4098 VDWAALS = 51923.8888 EELEC = -484576.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 332956.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318042.4693 EKtot = 78249.4597 EPtot = -396291.9290 BOND = 1439.5953 ANGLE = 3780.4502 DIHED = 5410.9566 1-4 NB = 1790.8609 1-4 EEL = 24351.1239 VDWAALS = 52276.5284 EELEC = -485341.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 332957.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318043.6290 EKtot = 78156.4628 EPtot = -396200.0918 BOND = 1375.1417 ANGLE = 3710.6108 DIHED = 5379.4330 1-4 NB = 1772.5666 1-4 EEL = 24396.6519 VDWAALS = 52403.4740 EELEC = -485237.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 332958.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318042.1218 EKtot = 78015.9773 EPtot = -396058.0992 BOND = 1382.4118 ANGLE = 3669.8957 DIHED = 5371.3988 1-4 NB = 1824.2729 1-4 EEL = 24422.6027 VDWAALS = 52390.4146 EELEC = -485119.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 332959.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318041.6808 EKtot = 78203.8804 EPtot = -396245.5612 BOND = 1396.2276 ANGLE = 3655.6827 DIHED = 5400.3830 1-4 NB = 1801.8811 1-4 EEL = 24399.0977 VDWAALS = 52152.4034 EELEC = -485051.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 332960.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318041.7534 EKtot = 78337.7570 EPtot = -396379.5104 BOND = 1499.8041 ANGLE = 3683.7740 DIHED = 5395.6207 1-4 NB = 1816.6088 1-4 EEL = 24313.1611 VDWAALS = 52979.5629 EELEC = -486068.0420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 332961.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318042.6797 EKtot = 78203.8703 EPtot = -396246.5500 BOND = 1396.2063 ANGLE = 3697.1197 DIHED = 5421.7810 1-4 NB = 1790.8414 1-4 EEL = 24349.1132 VDWAALS = 52289.8701 EELEC = -485191.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 332962.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318043.9330 EKtot = 78272.1318 EPtot = -396316.0648 BOND = 1403.8788 ANGLE = 3606.2719 DIHED = 5367.8962 1-4 NB = 1817.4659 1-4 EEL = 24409.4689 VDWAALS = 51847.3933 EELEC = -484768.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 332963.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318042.8897 EKtot = 78246.5930 EPtot = -396289.4826 BOND = 1408.3267 ANGLE = 3699.2599 DIHED = 5400.3261 1-4 NB = 1802.3426 1-4 EEL = 24381.8751 VDWAALS = 52610.8603 EELEC = -485592.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 332964.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318041.9209 EKtot = 78352.5116 EPtot = -396394.4325 BOND = 1437.0395 ANGLE = 3616.4829 DIHED = 5373.6770 1-4 NB = 1819.2251 1-4 EEL = 24395.8367 VDWAALS = 52625.9997 EELEC = -485662.6934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 332965.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318042.6461 EKtot = 78329.3000 EPtot = -396371.9461 BOND = 1425.1738 ANGLE = 3691.7789 DIHED = 5393.9802 1-4 NB = 1758.9320 1-4 EEL = 24399.3838 VDWAALS = 53095.1687 EELEC = -486136.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 332966.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318042.2376 EKtot = 77996.6920 EPtot = -396038.9296 BOND = 1383.6007 ANGLE = 3720.7987 DIHED = 5417.0417 1-4 NB = 1791.6344 1-4 EEL = 24415.7409 VDWAALS = 52070.7023 EELEC = -484838.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 332967.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318042.8909 EKtot = 78210.5706 EPtot = -396253.4615 BOND = 1418.4165 ANGLE = 3630.3801 DIHED = 5400.4028 1-4 NB = 1788.3661 1-4 EEL = 24336.6693 VDWAALS = 52378.4023 EELEC = -485206.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 332968.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318041.0907 EKtot = 77941.3461 EPtot = -395982.4368 BOND = 1400.9860 ANGLE = 3680.1777 DIHED = 5390.9653 1-4 NB = 1784.3801 1-4 EEL = 24311.3426 VDWAALS = 52596.3129 EELEC = -485146.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 332969.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318041.3505 EKtot = 78503.7043 EPtot = -396545.0548 BOND = 1391.9211 ANGLE = 3698.0534 DIHED = 5413.6841 1-4 NB = 1819.4770 1-4 EEL = 24315.4027 VDWAALS = 52096.4040 EELEC = -485279.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 332970.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318042.4658 EKtot = 78093.5599 EPtot = -396136.0257 BOND = 1442.4469 ANGLE = 3703.4455 DIHED = 5417.2007 1-4 NB = 1776.7892 1-4 EEL = 24304.4796 VDWAALS = 53423.6297 EELEC = -486204.0174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 332971.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318042.6345 EKtot = 78390.1776 EPtot = -396432.8122 BOND = 1386.1237 ANGLE = 3655.9142 DIHED = 5436.1597 1-4 NB = 1807.5533 1-4 EEL = 24319.9696 VDWAALS = 52419.6391 EELEC = -485458.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 332972.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318042.8592 EKtot = 78288.7738 EPtot = -396331.6330 BOND = 1390.5613 ANGLE = 3700.4527 DIHED = 5405.8499 1-4 NB = 1799.1214 1-4 EEL = 24366.2156 VDWAALS = 53258.3670 EELEC = -486252.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 332973.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318042.3839 EKtot = 78217.7258 EPtot = -396260.1098 BOND = 1406.9075 ANGLE = 3721.8784 DIHED = 5392.2163 1-4 NB = 1766.9022 1-4 EEL = 24361.1628 VDWAALS = 52460.4669 EELEC = -485369.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 332974.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318043.1458 EKtot = 78259.9106 EPtot = -396303.0564 BOND = 1350.2284 ANGLE = 3723.4935 DIHED = 5435.9263 1-4 NB = 1794.4540 1-4 EEL = 24296.4063 VDWAALS = 52456.3231 EELEC = -485359.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 332975.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318041.0771 EKtot = 78354.3734 EPtot = -396395.4505 BOND = 1392.0836 ANGLE = 3747.9420 DIHED = 5385.3485 1-4 NB = 1779.0321 1-4 EEL = 24298.7344 VDWAALS = 52617.0821 EELEC = -485615.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 332976.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318043.7646 EKtot = 78059.0153 EPtot = -396102.7799 BOND = 1401.7345 ANGLE = 3680.4045 DIHED = 5396.8032 1-4 NB = 1822.4868 1-4 EEL = 24369.3767 VDWAALS = 52995.2910 EELEC = -485768.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 332977.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318041.3857 EKtot = 78055.6793 EPtot = -396097.0650 BOND = 1460.5883 ANGLE = 3705.4947 DIHED = 5412.6066 1-4 NB = 1784.5796 1-4 EEL = 24276.3087 VDWAALS = 52676.7928 EELEC = -485413.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 332978.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318042.9422 EKtot = 78197.8486 EPtot = -396240.7908 BOND = 1410.3413 ANGLE = 3619.4479 DIHED = 5344.2549 1-4 NB = 1770.8849 1-4 EEL = 24339.1829 VDWAALS = 52205.8624 EELEC = -484930.7651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 332979.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318042.6702 EKtot = 77922.8779 EPtot = -395965.5481 BOND = 1340.1206 ANGLE = 3652.1263 DIHED = 5407.3909 1-4 NB = 1773.8598 1-4 EEL = 24355.8157 VDWAALS = 52091.8655 EELEC = -484586.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 332980.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318040.6607 EKtot = 77891.5306 EPtot = -395932.1913 BOND = 1398.9007 ANGLE = 3780.0286 DIHED = 5371.7692 1-4 NB = 1810.3418 1-4 EEL = 24352.4320 VDWAALS = 52288.5391 EELEC = -484934.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 332981.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318043.6210 EKtot = 78221.0994 EPtot = -396264.7204 BOND = 1398.3923 ANGLE = 3685.5177 DIHED = 5396.8962 1-4 NB = 1790.7910 1-4 EEL = 24315.8060 VDWAALS = 52307.0373 EELEC = -485159.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 332982.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318041.5470 EKtot = 78181.6559 EPtot = -396223.2030 BOND = 1385.1589 ANGLE = 3804.4618 DIHED = 5406.9375 1-4 NB = 1808.8544 1-4 EEL = 24370.6523 VDWAALS = 51938.7180 EELEC = -484937.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 332983.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318040.8216 EKtot = 77893.3362 EPtot = -395934.1578 BOND = 1446.0016 ANGLE = 3673.5567 DIHED = 5377.1179 1-4 NB = 1807.0513 1-4 EEL = 24332.2667 VDWAALS = 52258.4925 EELEC = -484828.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 332984.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318041.9185 EKtot = 77979.9374 EPtot = -396021.8559 BOND = 1379.1019 ANGLE = 3777.0081 DIHED = 5444.8115 1-4 NB = 1781.8271 1-4 EEL = 24372.7672 VDWAALS = 52647.5575 EELEC = -485424.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 332985.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318044.4622 EKtot = 78426.3638 EPtot = -396470.8260 BOND = 1385.8088 ANGLE = 3757.7933 DIHED = 5414.6396 1-4 NB = 1787.3684 1-4 EEL = 24355.7842 VDWAALS = 52186.4036 EELEC = -485358.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 332986.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318041.6647 EKtot = 78008.2712 EPtot = -396049.9358 BOND = 1380.7165 ANGLE = 3809.1013 DIHED = 5382.9561 1-4 NB = 1786.9567 1-4 EEL = 24320.4759 VDWAALS = 52570.9389 EELEC = -485301.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 332987.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318042.4187 EKtot = 78050.0278 EPtot = -396092.4465 BOND = 1453.9697 ANGLE = 3716.5369 DIHED = 5392.4674 1-4 NB = 1780.1543 1-4 EEL = 24295.6706 VDWAALS = 52392.0406 EELEC = -485123.2858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 332988.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318039.5189 EKtot = 78221.8881 EPtot = -396261.4070 BOND = 1468.8597 ANGLE = 3796.3786 DIHED = 5437.6131 1-4 NB = 1779.5373 1-4 EEL = 24281.3032 VDWAALS = 52488.7829 EELEC = -485513.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 332989.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318042.6448 EKtot = 78093.9769 EPtot = -396136.6217 BOND = 1447.6225 ANGLE = 3713.7233 DIHED = 5378.9187 1-4 NB = 1786.4890 1-4 EEL = 24294.5670 VDWAALS = 52528.5130 EELEC = -485286.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 332990.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318043.2758 EKtot = 78335.2914 EPtot = -396378.5672 BOND = 1386.5125 ANGLE = 3756.3243 DIHED = 5421.8422 1-4 NB = 1780.9960 1-4 EEL = 24331.7131 VDWAALS = 52947.8612 EELEC = -486003.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 332991.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318043.2091 EKtot = 78127.7411 EPtot = -396170.9502 BOND = 1387.5183 ANGLE = 3705.4546 DIHED = 5354.4104 1-4 NB = 1788.2241 1-4 EEL = 24381.8295 VDWAALS = 52643.6648 EELEC = -485432.0521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 332992.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318040.8142 EKtot = 78295.4883 EPtot = -396336.3025 BOND = 1415.7079 ANGLE = 3751.9471 DIHED = 5354.0620 1-4 NB = 1831.3830 1-4 EEL = 24409.7591 VDWAALS = 52261.2556 EELEC = -485360.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 332993.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318042.3861 EKtot = 78176.1021 EPtot = -396218.4882 BOND = 1438.1607 ANGLE = 3699.9173 DIHED = 5358.9631 1-4 NB = 1798.5244 1-4 EEL = 24276.7638 VDWAALS = 52833.9858 EELEC = -485624.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 332994.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318041.4526 EKtot = 78212.5237 EPtot = -396253.9763 BOND = 1426.9175 ANGLE = 3762.9826 DIHED = 5410.8316 1-4 NB = 1812.6090 1-4 EEL = 24402.6475 VDWAALS = 52630.5057 EELEC = -485700.4701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 332995.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318043.3033 EKtot = 78154.7994 EPtot = -396198.1027 BOND = 1423.2120 ANGLE = 3741.4366 DIHED = 5332.3322 1-4 NB = 1798.1155 1-4 EEL = 24276.6995 VDWAALS = 52871.7040 EELEC = -485641.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 332996.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318041.9780 EKtot = 77851.4419 EPtot = -395893.4199 BOND = 1454.0153 ANGLE = 3690.0981 DIHED = 5383.3297 1-4 NB = 1823.8060 1-4 EEL = 24331.4357 VDWAALS = 52497.6931 EELEC = -485073.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 332997.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318042.2975 EKtot = 78245.2954 EPtot = -396287.5929 BOND = 1382.8203 ANGLE = 3676.1210 DIHED = 5398.9458 1-4 NB = 1829.9862 1-4 EEL = 24337.3095 VDWAALS = 52188.5552 EELEC = -485101.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 332998.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318040.5239 EKtot = 78268.4823 EPtot = -396309.0061 BOND = 1364.3878 ANGLE = 3764.2526 DIHED = 5408.3044 1-4 NB = 1778.7298 1-4 EEL = 24293.7919 VDWAALS = 52076.7574 EELEC = -484995.2300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 332999.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318041.2821 EKtot = 77918.1198 EPtot = -395959.4019 BOND = 1426.2423 ANGLE = 3630.9594 DIHED = 5386.3534 1-4 NB = 1832.9199 1-4 EEL = 24355.0569 VDWAALS = 52520.7414 EELEC = -485111.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 333000.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318040.9026 EKtot = 77738.2119 EPtot = -395779.1146 BOND = 1422.3440 ANGLE = 3716.2951 DIHED = 5428.5502 1-4 NB = 1797.6335 1-4 EEL = 24321.9692 VDWAALS = 52719.5841 EELEC = -485185.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 333001.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318042.1145 EKtot = 78145.7850 EPtot = -396187.8995 BOND = 1330.2064 ANGLE = 3811.1900 DIHED = 5374.0984 1-4 NB = 1796.2598 1-4 EEL = 24298.7904 VDWAALS = 52662.5355 EELEC = -485460.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 333002.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318042.5026 EKtot = 78277.8674 EPtot = -396320.3699 BOND = 1377.3576 ANGLE = 3636.1611 DIHED = 5364.2397 1-4 NB = 1825.3513 1-4 EEL = 24402.6829 VDWAALS = 52630.6076 EELEC = -485556.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 333003.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318042.0202 EKtot = 78443.9821 EPtot = -396486.0023 BOND = 1391.7025 ANGLE = 3723.1224 DIHED = 5397.4539 1-4 NB = 1792.7304 1-4 EEL = 24274.4886 VDWAALS = 52237.6644 EELEC = -485303.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 333004.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318041.5236 EKtot = 78293.3422 EPtot = -396334.8657 BOND = 1356.4295 ANGLE = 3727.7139 DIHED = 5408.9649 1-4 NB = 1791.0638 1-4 EEL = 24309.3393 VDWAALS = 52117.1081 EELEC = -485045.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 333005.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318041.9196 EKtot = 78227.2513 EPtot = -396269.1710 BOND = 1352.2769 ANGLE = 3634.3720 DIHED = 5334.2362 1-4 NB = 1789.4819 1-4 EEL = 24342.0711 VDWAALS = 52436.4189 EELEC = -485158.0280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 333006.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318042.6639 EKtot = 78510.4259 EPtot = -396553.0898 BOND = 1339.5202 ANGLE = 3753.4466 DIHED = 5367.0452 1-4 NB = 1790.6527 1-4 EEL = 24372.2232 VDWAALS = 52341.5931 EELEC = -485517.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 333007.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318042.6186 EKtot = 78160.4934 EPtot = -396203.1120 BOND = 1372.9276 ANGLE = 3652.2665 DIHED = 5399.7217 1-4 NB = 1788.8184 1-4 EEL = 24328.3042 VDWAALS = 52527.1893 EELEC = -485272.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 333008.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318042.9470 EKtot = 77818.2874 EPtot = -395861.2344 BOND = 1382.0418 ANGLE = 3736.7610 DIHED = 5392.4483 1-4 NB = 1758.5144 1-4 EEL = 24337.0618 VDWAALS = 52382.4164 EELEC = -484850.4781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 333009.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318040.9144 EKtot = 78140.3100 EPtot = -396181.2244 BOND = 1427.0442 ANGLE = 3650.4585 DIHED = 5399.0963 1-4 NB = 1768.5470 1-4 EEL = 24343.2435 VDWAALS = 52435.1030 EELEC = -485204.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3667E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 333010.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318042.3682 EKtot = 78228.8453 EPtot = -396271.2135 BOND = 1418.1229 ANGLE = 3755.1758 DIHED = 5371.2703 1-4 NB = 1757.5952 1-4 EEL = 24303.5586 VDWAALS = 53022.0653 EELEC = -485899.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 333011.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318043.2784 EKtot = 78507.0126 EPtot = -396550.2910 BOND = 1379.5743 ANGLE = 3705.4166 DIHED = 5373.7716 1-4 NB = 1786.0782 1-4 EEL = 24387.7448 VDWAALS = 52047.3455 EELEC = -485230.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 333012.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318042.1644 EKtot = 78079.8820 EPtot = -396122.0464 BOND = 1346.4517 ANGLE = 3713.9012 DIHED = 5385.9936 1-4 NB = 1802.6891 1-4 EEL = 24383.6030 VDWAALS = 52543.6453 EELEC = -485298.3303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 333013.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318042.2340 EKtot = 78092.6597 EPtot = -396134.8937 BOND = 1369.5312 ANGLE = 3730.3532 DIHED = 5406.4271 1-4 NB = 1821.4926 1-4 EEL = 24413.6538 VDWAALS = 52254.7169 EELEC = -485131.0686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 333014.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318041.3321 EKtot = 78097.2761 EPtot = -396138.6081 BOND = 1327.2561 ANGLE = 3678.8663 DIHED = 5423.0630 1-4 NB = 1802.5701 1-4 EEL = 24368.9788 VDWAALS = 52454.8781 EELEC = -485194.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 333015.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318042.1840 EKtot = 78013.2633 EPtot = -396055.4474 BOND = 1395.9088 ANGLE = 3680.1575 DIHED = 5388.8940 1-4 NB = 1782.1880 1-4 EEL = 24352.0954 VDWAALS = 51327.9683 EELEC = -483982.6593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 333016.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318042.9824 EKtot = 78409.1043 EPtot = -396452.0867 BOND = 1406.7042 ANGLE = 3577.1967 DIHED = 5417.4311 1-4 NB = 1789.2277 1-4 EEL = 24404.8280 VDWAALS = 52071.5598 EELEC = -485119.0343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 333017.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318041.7280 EKtot = 78318.1889 EPtot = -396359.9169 BOND = 1348.5824 ANGLE = 3716.6927 DIHED = 5396.1631 1-4 NB = 1775.6645 1-4 EEL = 24332.4333 VDWAALS = 52788.4388 EELEC = -485717.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 333018.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318042.7111 EKtot = 78248.0461 EPtot = -396290.7572 BOND = 1368.3648 ANGLE = 3638.0224 DIHED = 5393.4737 1-4 NB = 1802.7567 1-4 EEL = 24384.5395 VDWAALS = 52480.5165 EELEC = -485358.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 333019.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318042.2978 EKtot = 78354.7849 EPtot = -396397.0827 BOND = 1354.6477 ANGLE = 3738.2861 DIHED = 5372.1088 1-4 NB = 1792.2943 1-4 EEL = 24459.6901 VDWAALS = 51974.3788 EELEC = -485088.4885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 333020.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318041.9915 EKtot = 78100.8482 EPtot = -396142.8398 BOND = 1412.1957 ANGLE = 3749.8978 DIHED = 5359.3840 1-4 NB = 1787.9045 1-4 EEL = 24371.1434 VDWAALS = 52500.1619 EELEC = -485323.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 333021.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318041.7043 EKtot = 78105.2261 EPtot = -396146.9304 BOND = 1404.6255 ANGLE = 3693.8796 DIHED = 5413.9537 1-4 NB = 1819.0409 1-4 EEL = 24346.7823 VDWAALS = 52131.0430 EELEC = -484956.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 333022.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318043.2055 EKtot = 78242.1294 EPtot = -396285.3349 BOND = 1392.9591 ANGLE = 3674.3118 DIHED = 5348.4030 1-4 NB = 1774.9965 1-4 EEL = 24391.9361 VDWAALS = 52211.6154 EELEC = -485079.5567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 333023.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318043.0497 EKtot = 78195.9740 EPtot = -396239.0238 BOND = 1355.5264 ANGLE = 3707.7263 DIHED = 5353.3682 1-4 NB = 1775.6648 1-4 EEL = 24338.3298 VDWAALS = 52245.9768 EELEC = -485015.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 333024.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318042.2534 EKtot = 78237.6892 EPtot = -396279.9426 BOND = 1369.2102 ANGLE = 3657.6460 DIHED = 5345.3581 1-4 NB = 1807.4371 1-4 EEL = 24395.2914 VDWAALS = 52590.4723 EELEC = -485445.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 333025.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318041.6035 EKtot = 77887.8692 EPtot = -395929.4727 BOND = 1330.8703 ANGLE = 3719.4427 DIHED = 5315.4155 1-4 NB = 1822.7532 1-4 EEL = 24401.0099 VDWAALS = 52541.3646 EELEC = -485060.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 333026.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318040.0193 EKtot = 78082.8915 EPtot = -396122.9109 BOND = 1396.5196 ANGLE = 3685.7171 DIHED = 5370.2657 1-4 NB = 1774.5669 1-4 EEL = 24363.5466 VDWAALS = 52204.1580 EELEC = -484917.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 333027.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318042.3761 EKtot = 77947.6968 EPtot = -395990.0728 BOND = 1406.1851 ANGLE = 3678.8021 DIHED = 5376.7357 1-4 NB = 1801.6555 1-4 EEL = 24376.0466 VDWAALS = 52622.0078 EELEC = -485251.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 333028.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318042.8383 EKtot = 78143.3054 EPtot = -396186.1437 BOND = 1373.6656 ANGLE = 3760.5619 DIHED = 5362.2397 1-4 NB = 1788.2254 1-4 EEL = 24373.6651 VDWAALS = 52513.1366 EELEC = -485357.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 333029.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318039.3627 EKtot = 77842.7314 EPtot = -395882.0940 BOND = 1382.2280 ANGLE = 3703.4529 DIHED = 5387.0484 1-4 NB = 1822.0553 1-4 EEL = 24401.4990 VDWAALS = 52222.4052 EELEC = -484800.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 333030.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318042.7792 EKtot = 78210.2022 EPtot = -396252.9814 BOND = 1411.5639 ANGLE = 3633.2992 DIHED = 5399.9494 1-4 NB = 1770.5607 1-4 EEL = 24354.7937 VDWAALS = 52339.4714 EELEC = -485162.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 333031.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318041.5262 EKtot = 77918.8186 EPtot = -395960.3449 BOND = 1372.4636 ANGLE = 3694.5619 DIHED = 5422.3058 1-4 NB = 1819.9115 1-4 EEL = 24457.7854 VDWAALS = 51941.3243 EELEC = -484668.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 333032.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318042.4105 EKtot = 78187.7139 EPtot = -396230.1245 BOND = 1325.8250 ANGLE = 3731.5711 DIHED = 5417.4543 1-4 NB = 1778.2207 1-4 EEL = 24430.6130 VDWAALS = 52048.0201 EELEC = -484961.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 333033.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318041.5673 EKtot = 78288.2719 EPtot = -396329.8392 BOND = 1432.9066 ANGLE = 3750.0123 DIHED = 5411.3530 1-4 NB = 1772.2746 1-4 EEL = 24365.3818 VDWAALS = 51704.9168 EELEC = -484766.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 333034.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318041.2786 EKtot = 78102.1331 EPtot = -396143.4116 BOND = 1465.8132 ANGLE = 3681.7817 DIHED = 5383.9510 1-4 NB = 1791.5539 1-4 EEL = 24413.6993 VDWAALS = 52934.2870 EELEC = -485814.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 333035.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318042.5678 EKtot = 78159.6685 EPtot = -396202.2363 BOND = 1356.4203 ANGLE = 3713.1340 DIHED = 5383.7783 1-4 NB = 1807.1621 1-4 EEL = 24460.8801 VDWAALS = 52750.7360 EELEC = -485674.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 333036.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318039.4352 EKtot = 77923.5697 EPtot = -395963.0049 BOND = 1422.6981 ANGLE = 3785.6156 DIHED = 5369.6940 1-4 NB = 1790.5769 1-4 EEL = 24387.5084 VDWAALS = 52629.7574 EELEC = -485348.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5445E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 333037.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318042.7950 EKtot = 78181.4987 EPtot = -396224.2937 BOND = 1327.4668 ANGLE = 3729.5054 DIHED = 5449.9365 1-4 NB = 1821.1306 1-4 EEL = 24357.2903 VDWAALS = 52546.9328 EELEC = -485456.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 333038.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318041.6954 EKtot = 78344.8722 EPtot = -396386.5676 BOND = 1380.3081 ANGLE = 3637.7412 DIHED = 5408.1890 1-4 NB = 1801.7716 1-4 EEL = 24297.2273 VDWAALS = 52611.7700 EELEC = -485523.5748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 333039.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318040.8964 EKtot = 78140.1404 EPtot = -396181.0367 BOND = 1331.1742 ANGLE = 3794.0140 DIHED = 5376.0058 1-4 NB = 1801.6357 1-4 EEL = 24440.8022 VDWAALS = 52626.0392 EELEC = -485550.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 333040.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318042.0985 EKtot = 78368.7563 EPtot = -396410.8548 BOND = 1425.6797 ANGLE = 3686.9218 DIHED = 5388.4763 1-4 NB = 1799.6144 1-4 EEL = 24399.9042 VDWAALS = 53059.1178 EELEC = -486170.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 333041.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318040.6414 EKtot = 78275.5370 EPtot = -396316.1783 BOND = 1425.9205 ANGLE = 3717.7009 DIHED = 5403.0512 1-4 NB = 1788.0968 1-4 EEL = 24383.8334 VDWAALS = 52284.4155 EELEC = -485319.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 333042.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318042.9667 EKtot = 78160.9206 EPtot = -396203.8874 BOND = 1362.4330 ANGLE = 3726.0939 DIHED = 5387.9476 1-4 NB = 1791.9922 1-4 EEL = 24271.2398 VDWAALS = 52392.4022 EELEC = -485135.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 333043.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318041.6081 EKtot = 78080.9538 EPtot = -396122.5619 BOND = 1387.4177 ANGLE = 3685.7118 DIHED = 5435.1974 1-4 NB = 1786.8177 1-4 EEL = 24359.1853 VDWAALS = 52716.4485 EELEC = -485493.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 333044.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318041.0348 EKtot = 78256.1690 EPtot = -396297.2038 BOND = 1392.5289 ANGLE = 3759.9472 DIHED = 5417.4102 1-4 NB = 1797.7368 1-4 EEL = 24339.4740 VDWAALS = 53306.2134 EELEC = -486310.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 333045.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318040.9135 EKtot = 78148.1700 EPtot = -396189.0835 BOND = 1417.8674 ANGLE = 3692.6508 DIHED = 5375.4012 1-4 NB = 1809.1308 1-4 EEL = 24423.0779 VDWAALS = 52554.2596 EELEC = -485461.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 333046.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318040.5631 EKtot = 78021.8097 EPtot = -396062.3729 BOND = 1442.1698 ANGLE = 3732.5186 DIHED = 5387.0524 1-4 NB = 1805.5235 1-4 EEL = 24391.2931 VDWAALS = 52559.0526 EELEC = -485379.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 333047.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318041.8271 EKtot = 78153.3191 EPtot = -396195.1462 BOND = 1390.4448 ANGLE = 3681.0059 DIHED = 5424.5967 1-4 NB = 1826.1715 1-4 EEL = 24423.6230 VDWAALS = 52706.5580 EELEC = -485647.5460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 333048.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318042.4668 EKtot = 78147.3394 EPtot = -396189.8062 BOND = 1402.0646 ANGLE = 3683.8575 DIHED = 5365.9583 1-4 NB = 1811.5134 1-4 EEL = 24389.8372 VDWAALS = 52701.2268 EELEC = -485544.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 333049.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318040.5353 EKtot = 78093.4591 EPtot = -396133.9944 BOND = 1385.2826 ANGLE = 3732.9033 DIHED = 5375.0066 1-4 NB = 1800.0090 1-4 EEL = 24326.7220 VDWAALS = 51593.8096 EELEC = -484347.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 333050.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318041.4624 EKtot = 78216.6905 EPtot = -396258.1529 BOND = 1384.0319 ANGLE = 3619.4869 DIHED = 5373.7822 1-4 NB = 1820.1248 1-4 EEL = 24340.4799 VDWAALS = 52827.8456 EELEC = -485623.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 333051.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318040.8904 EKtot = 78164.4826 EPtot = -396205.3729 BOND = 1436.3832 ANGLE = 3711.6262 DIHED = 5413.7295 1-4 NB = 1776.1749 1-4 EEL = 24403.6624 VDWAALS = 52432.6089 EELEC = -485379.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 333052.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318041.9342 EKtot = 78135.0756 EPtot = -396177.0098 BOND = 1413.7793 ANGLE = 3728.9359 DIHED = 5381.6593 1-4 NB = 1773.5924 1-4 EEL = 24425.4664 VDWAALS = 52169.0714 EELEC = -485069.5144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 333053.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318040.8651 EKtot = 77803.6096 EPtot = -395844.4747 BOND = 1414.1779 ANGLE = 3737.9354 DIHED = 5370.3661 1-4 NB = 1795.2469 1-4 EEL = 24414.5721 VDWAALS = 52553.7183 EELEC = -485130.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 333054.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318042.2059 EKtot = 78367.1382 EPtot = -396409.3442 BOND = 1399.9414 ANGLE = 3669.3643 DIHED = 5370.1500 1-4 NB = 1776.3541 1-4 EEL = 24352.0540 VDWAALS = 52235.9153 EELEC = -485213.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 333055.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318040.4897 EKtot = 78327.0578 EPtot = -396367.5475 BOND = 1373.2862 ANGLE = 3674.0376 DIHED = 5381.8520 1-4 NB = 1803.6438 1-4 EEL = 24336.8863 VDWAALS = 52541.3564 EELEC = -485478.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 333056.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318041.9843 EKtot = 78199.5651 EPtot = -396241.5494 BOND = 1372.8200 ANGLE = 3716.4060 DIHED = 5367.9892 1-4 NB = 1806.8155 1-4 EEL = 24408.7205 VDWAALS = 52575.6548 EELEC = -485489.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 333057.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318040.4835 EKtot = 77884.7614 EPtot = -395925.2449 BOND = 1413.9648 ANGLE = 3714.6107 DIHED = 5370.1379 1-4 NB = 1804.2591 1-4 EEL = 24381.7775 VDWAALS = 52962.4220 EELEC = -485572.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 333058.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318041.0639 EKtot = 77906.4770 EPtot = -395947.5409 BOND = 1349.5929 ANGLE = 3732.6708 DIHED = 5382.5330 1-4 NB = 1787.1762 1-4 EEL = 24356.1526 VDWAALS = 52513.4296 EELEC = -485069.0960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 333059.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318042.6070 EKtot = 78284.9343 EPtot = -396327.5414 BOND = 1375.5209 ANGLE = 3696.7824 DIHED = 5402.7987 1-4 NB = 1778.5170 1-4 EEL = 24325.2325 VDWAALS = 51855.9609 EELEC = -484762.3538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 333060.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318043.2605 EKtot = 78394.6489 EPtot = -396437.9094 BOND = 1416.1351 ANGLE = 3641.5405 DIHED = 5354.4805 1-4 NB = 1832.4980 1-4 EEL = 24436.5435 VDWAALS = 52175.9695 EELEC = -485295.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 333061.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318044.3727 EKtot = 78177.8840 EPtot = -396222.2567 BOND = 1400.4790 ANGLE = 3665.8999 DIHED = 5337.9925 1-4 NB = 1792.1344 1-4 EEL = 24355.3949 VDWAALS = 52702.4012 EELEC = -485476.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 333062.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318041.1446 EKtot = 77755.2727 EPtot = -395796.4173 BOND = 1364.3856 ANGLE = 3679.3777 DIHED = 5378.3912 1-4 NB = 1842.6321 1-4 EEL = 24413.7384 VDWAALS = 52491.0602 EELEC = -484966.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 333063.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318038.9031 EKtot = 77992.4831 EPtot = -396031.3862 BOND = 1379.5489 ANGLE = 3684.0074 DIHED = 5396.5844 1-4 NB = 1777.8434 1-4 EEL = 24406.4958 VDWAALS = 52420.9974 EELEC = -485096.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 333064.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318040.6284 EKtot = 78188.3597 EPtot = -396228.9881 BOND = 1371.3761 ANGLE = 3724.1741 DIHED = 5361.1294 1-4 NB = 1812.1706 1-4 EEL = 24381.2334 VDWAALS = 52257.6621 EELEC = -485136.7339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 333065.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318043.4767 EKtot = 78206.0856 EPtot = -396249.5622 BOND = 1379.7227 ANGLE = 3687.3624 DIHED = 5340.6123 1-4 NB = 1820.6329 1-4 EEL = 24385.8278 VDWAALS = 52455.2164 EELEC = -485318.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 333066.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318041.2119 EKtot = 78111.0481 EPtot = -396152.2600 BOND = 1427.2544 ANGLE = 3769.5820 DIHED = 5424.7200 1-4 NB = 1785.3618 1-4 EEL = 24385.4718 VDWAALS = 52443.4201 EELEC = -485388.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 333067.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318042.0906 EKtot = 78275.8463 EPtot = -396317.9369 BOND = 1430.2075 ANGLE = 3693.3646 DIHED = 5402.3341 1-4 NB = 1783.4857 1-4 EEL = 24291.0953 VDWAALS = 52536.4997 EELEC = -485454.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 333068.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318040.9343 EKtot = 77959.6911 EPtot = -396000.6254 BOND = 1426.3451 ANGLE = 3761.9960 DIHED = 5398.9346 1-4 NB = 1779.7215 1-4 EEL = 24316.6106 VDWAALS = 52639.7476 EELEC = -485323.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 333069.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318041.4062 EKtot = 78001.7302 EPtot = -396043.1364 BOND = 1415.4873 ANGLE = 3711.1513 DIHED = 5360.6876 1-4 NB = 1780.1301 1-4 EEL = 24404.2557 VDWAALS = 52148.7949 EELEC = -484863.6434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 333070.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318041.0735 EKtot = 77859.3263 EPtot = -395900.3998 BOND = 1399.6254 ANGLE = 3783.2929 DIHED = 5417.7603 1-4 NB = 1805.7798 1-4 EEL = 24335.0324 VDWAALS = 52430.0593 EELEC = -485071.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 333071.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318042.0427 EKtot = 78149.2366 EPtot = -396191.2794 BOND = 1467.6493 ANGLE = 3731.8101 DIHED = 5393.6837 1-4 NB = 1780.0171 1-4 EEL = 24386.0588 VDWAALS = 52577.4435 EELEC = -485527.9418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 333072.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318041.8788 EKtot = 77903.2398 EPtot = -395945.1186 BOND = 1428.0902 ANGLE = 3688.3210 DIHED = 5370.6728 1-4 NB = 1819.1611 1-4 EEL = 24453.6093 VDWAALS = 52332.6420 EELEC = -485037.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 333073.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318041.6476 EKtot = 78424.9963 EPtot = -396466.6439 BOND = 1416.6766 ANGLE = 3698.5596 DIHED = 5406.9958 1-4 NB = 1775.7136 1-4 EEL = 24376.1063 VDWAALS = 52370.7050 EELEC = -485511.4009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 333074.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318041.1484 EKtot = 78207.4746 EPtot = -396248.6230 BOND = 1443.8448 ANGLE = 3659.2470 DIHED = 5385.8617 1-4 NB = 1787.7087 1-4 EEL = 24375.0250 VDWAALS = 52595.4086 EELEC = -485495.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 333075.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318041.4101 EKtot = 78137.1026 EPtot = -396178.5127 BOND = 1409.1567 ANGLE = 3701.7241 DIHED = 5408.0038 1-4 NB = 1824.2269 1-4 EEL = 24413.5520 VDWAALS = 52101.6698 EELEC = -485036.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 333076.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318043.3718 EKtot = 78272.7795 EPtot = -396316.1513 BOND = 1402.3183 ANGLE = 3689.9544 DIHED = 5396.8890 1-4 NB = 1776.7224 1-4 EEL = 24329.5444 VDWAALS = 52649.2274 EELEC = -485560.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 333077.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318042.5344 EKtot = 77847.2803 EPtot = -395889.8148 BOND = 1410.6023 ANGLE = 3743.6418 DIHED = 5430.6547 1-4 NB = 1795.3925 1-4 EEL = 24342.7472 VDWAALS = 52374.3269 EELEC = -484987.1801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 333078.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318041.9999 EKtot = 78271.3746 EPtot = -396313.3745 BOND = 1423.0278 ANGLE = 3723.5427 DIHED = 5413.7045 1-4 NB = 1775.1321 1-4 EEL = 24385.9516 VDWAALS = 51948.7044 EELEC = -484983.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 333079.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318040.5729 EKtot = 78453.1995 EPtot = -396493.7724 BOND = 1401.3420 ANGLE = 3703.9712 DIHED = 5413.8428 1-4 NB = 1783.9901 1-4 EEL = 24359.1446 VDWAALS = 52604.0810 EELEC = -485760.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 333080.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318042.3755 EKtot = 78014.9044 EPtot = -396057.2799 BOND = 1382.7925 ANGLE = 3690.7469 DIHED = 5411.1787 1-4 NB = 1775.9945 1-4 EEL = 24387.3140 VDWAALS = 52537.1535 EELEC = -485242.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 333081.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318042.3992 EKtot = 78366.5708 EPtot = -396408.9700 BOND = 1380.7283 ANGLE = 3716.9832 DIHED = 5415.9844 1-4 NB = 1768.6965 1-4 EEL = 24278.2330 VDWAALS = 52791.8821 EELEC = -485761.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 333082.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318040.7389 EKtot = 78041.7087 EPtot = -396082.4476 BOND = 1345.6912 ANGLE = 3636.2181 DIHED = 5390.7563 1-4 NB = 1831.5410 1-4 EEL = 24464.3725 VDWAALS = 52683.8084 EELEC = -485434.8351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 333083.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318040.1416 EKtot = 78066.6273 EPtot = -396106.7689 BOND = 1388.2843 ANGLE = 3728.3236 DIHED = 5380.2418 1-4 NB = 1777.1067 1-4 EEL = 24351.5953 VDWAALS = 51971.0908 EELEC = -484703.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 333084.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318040.8875 EKtot = 78024.4124 EPtot = -396065.2999 BOND = 1426.7094 ANGLE = 3632.1892 DIHED = 5367.2513 1-4 NB = 1776.8877 1-4 EEL = 24385.5393 VDWAALS = 52384.3749 EELEC = -485038.2516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 333085.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318040.9741 EKtot = 78011.4721 EPtot = -396052.4462 BOND = 1439.1342 ANGLE = 3693.4994 DIHED = 5382.7744 1-4 NB = 1791.1608 1-4 EEL = 24346.6669 VDWAALS = 52243.4801 EELEC = -484949.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 333086.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318041.3324 EKtot = 78115.5936 EPtot = -396156.9260 BOND = 1453.3796 ANGLE = 3714.7841 DIHED = 5416.9556 1-4 NB = 1812.4939 1-4 EEL = 24346.8353 VDWAALS = 53222.8260 EELEC = -486124.2006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 333087.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318042.0703 EKtot = 77997.0555 EPtot = -396039.1258 BOND = 1399.0773 ANGLE = 3675.2831 DIHED = 5408.4293 1-4 NB = 1771.2542 1-4 EEL = 24359.1789 VDWAALS = 52830.7632 EELEC = -485483.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 333088.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318040.5957 EKtot = 78033.5136 EPtot = -396074.1093 BOND = 1376.6926 ANGLE = 3819.0656 DIHED = 5405.0549 1-4 NB = 1798.7343 1-4 EEL = 24334.8525 VDWAALS = 52226.5879 EELEC = -485035.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 333089.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318040.7255 EKtot = 78230.3286 EPtot = -396271.0541 BOND = 1464.4566 ANGLE = 3724.8968 DIHED = 5400.7294 1-4 NB = 1788.5328 1-4 EEL = 24319.2947 VDWAALS = 51785.9686 EELEC = -484754.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 333090.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318042.5986 EKtot = 78067.1771 EPtot = -396109.7758 BOND = 1387.8220 ANGLE = 3698.8367 DIHED = 5432.6565 1-4 NB = 1784.4294 1-4 EEL = 24329.3904 VDWAALS = 52992.5689 EELEC = -485735.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 333091.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318042.1892 EKtot = 78126.8630 EPtot = -396169.0522 BOND = 1395.0827 ANGLE = 3644.5805 DIHED = 5395.4753 1-4 NB = 1813.6053 1-4 EEL = 24402.9152 VDWAALS = 52387.5383 EELEC = -485208.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 333092.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318041.9714 EKtot = 78294.3349 EPtot = -396336.3063 BOND = 1428.0629 ANGLE = 3619.5497 DIHED = 5364.6198 1-4 NB = 1797.4106 1-4 EEL = 24357.0224 VDWAALS = 52322.1848 EELEC = -485225.1565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 333093.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318041.7432 EKtot = 78188.3825 EPtot = -396230.1257 BOND = 1406.5616 ANGLE = 3654.8206 DIHED = 5373.5608 1-4 NB = 1778.8889 1-4 EEL = 24306.8548 VDWAALS = 52731.7228 EELEC = -485482.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 333094.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318043.4396 EKtot = 78264.6552 EPtot = -396308.0948 BOND = 1354.6680 ANGLE = 3602.1293 DIHED = 5372.5636 1-4 NB = 1799.5904 1-4 EEL = 24411.8226 VDWAALS = 52305.9935 EELEC = -485154.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 333095.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318040.4182 EKtot = 77679.8165 EPtot = -395720.2347 BOND = 1458.4986 ANGLE = 3704.8889 DIHED = 5386.9225 1-4 NB = 1768.1946 1-4 EEL = 24309.1175 VDWAALS = 52195.2895 EELEC = -484543.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 333096.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318041.5028 EKtot = 78483.1952 EPtot = -396524.6980 BOND = 1453.3173 ANGLE = 3762.9115 DIHED = 5402.8251 1-4 NB = 1754.3741 1-4 EEL = 24346.4483 VDWAALS = 52229.5791 EELEC = -485474.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 333097.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318042.8495 EKtot = 78236.3009 EPtot = -396279.1505 BOND = 1382.7944 ANGLE = 3700.3710 DIHED = 5400.1524 1-4 NB = 1799.5663 1-4 EEL = 24340.6762 VDWAALS = 52451.5655 EELEC = -485354.2762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 333098.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318041.6146 EKtot = 77975.4364 EPtot = -396017.0510 BOND = 1409.1233 ANGLE = 3760.2186 DIHED = 5394.5649 1-4 NB = 1748.0454 1-4 EEL = 24314.9608 VDWAALS = 52588.9398 EELEC = -485232.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 333099.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318041.4975 EKtot = 77991.0896 EPtot = -396032.5871 BOND = 1368.2420 ANGLE = 3713.8349 DIHED = 5416.7515 1-4 NB = 1773.8296 1-4 EEL = 24323.0893 VDWAALS = 52368.4145 EELEC = -484996.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 333100.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318040.0390 EKtot = 77855.0218 EPtot = -395895.0608 BOND = 1418.2720 ANGLE = 3709.5196 DIHED = 5411.2824 1-4 NB = 1782.0869 1-4 EEL = 24437.5280 VDWAALS = 52382.1240 EELEC = -485035.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 333101.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318041.3757 EKtot = 78260.0203 EPtot = -396301.3960 BOND = 1421.8574 ANGLE = 3709.5665 DIHED = 5410.6016 1-4 NB = 1777.9230 1-4 EEL = 24270.0518 VDWAALS = 52609.0266 EELEC = -485500.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 333102.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318040.2386 EKtot = 78230.7887 EPtot = -396271.0273 BOND = 1386.6153 ANGLE = 3710.0747 DIHED = 5395.1256 1-4 NB = 1791.3656 1-4 EEL = 24333.7157 VDWAALS = 52364.7405 EELEC = -485252.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 333103.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318041.6646 EKtot = 78141.1958 EPtot = -396182.8603 BOND = 1397.3526 ANGLE = 3701.2494 DIHED = 5347.6311 1-4 NB = 1783.8565 1-4 EEL = 24328.9323 VDWAALS = 52379.9090 EELEC = -485121.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 333104.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318040.7061 EKtot = 78329.0005 EPtot = -396369.7066 BOND = 1361.6731 ANGLE = 3629.8080 DIHED = 5384.1035 1-4 NB = 1803.2411 1-4 EEL = 24338.1630 VDWAALS = 52174.1117 EELEC = -485060.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 333105.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318040.2400 EKtot = 78031.1806 EPtot = -396071.4206 BOND = 1407.8098 ANGLE = 3688.5917 DIHED = 5340.6581 1-4 NB = 1803.9332 1-4 EEL = 24383.2484 VDWAALS = 52560.8721 EELEC = -485256.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 333106.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318042.3113 EKtot = 78251.4120 EPtot = -396293.7234 BOND = 1375.1443 ANGLE = 3645.2211 DIHED = 5379.5618 1-4 NB = 1798.5730 1-4 EEL = 24375.2919 VDWAALS = 52975.5819 EELEC = -485843.0974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 333107.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318040.5725 EKtot = 78032.4883 EPtot = -396073.0608 BOND = 1382.7778 ANGLE = 3612.0829 DIHED = 5365.4472 1-4 NB = 1754.2915 1-4 EEL = 24337.0227 VDWAALS = 52682.4341 EELEC = -485207.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 333108.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318040.7257 EKtot = 78234.8197 EPtot = -396275.5454 BOND = 1423.8959 ANGLE = 3670.3171 DIHED = 5426.8544 1-4 NB = 1780.1667 1-4 EEL = 24341.0194 VDWAALS = 52348.3379 EELEC = -485266.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 333109.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318040.7998 EKtot = 78010.4155 EPtot = -396051.2153 BOND = 1438.8981 ANGLE = 3628.2098 DIHED = 5347.9365 1-4 NB = 1767.8254 1-4 EEL = 24319.9083 VDWAALS = 52256.0782 EELEC = -484810.0715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 333110.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318041.8633 EKtot = 78279.6218 EPtot = -396321.4851 BOND = 1351.6524 ANGLE = 3663.5829 DIHED = 5363.5666 1-4 NB = 1790.7625 1-4 EEL = 24332.2138 VDWAALS = 52349.9506 EELEC = -485173.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 333111.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318042.4829 EKtot = 78186.0291 EPtot = -396228.5120 BOND = 1390.0239 ANGLE = 3664.6584 DIHED = 5403.2071 1-4 NB = 1796.4251 1-4 EEL = 24342.1295 VDWAALS = 51836.5905 EELEC = -484661.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 333112.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318040.5041 EKtot = 78316.9616 EPtot = -396357.4657 BOND = 1352.8429 ANGLE = 3775.3996 DIHED = 5387.5520 1-4 NB = 1799.9122 1-4 EEL = 24388.6894 VDWAALS = 52604.0585 EELEC = -485665.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 333113.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318040.8179 EKtot = 77920.5395 EPtot = -395961.3575 BOND = 1353.0948 ANGLE = 3617.7268 DIHED = 5359.1452 1-4 NB = 1804.8522 1-4 EEL = 24403.4763 VDWAALS = 52187.1680 EELEC = -484686.8208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 333114.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318041.3082 EKtot = 78164.2414 EPtot = -396205.5496 BOND = 1368.7105 ANGLE = 3717.2560 DIHED = 5398.0194 1-4 NB = 1799.6995 1-4 EEL = 24385.0856 VDWAALS = 51916.0700 EELEC = -484790.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 333115.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318040.6664 EKtot = 78265.7086 EPtot = -396306.3751 BOND = 1397.4739 ANGLE = 3760.3131 DIHED = 5403.9285 1-4 NB = 1788.2971 1-4 EEL = 24374.3030 VDWAALS = 52267.9806 EELEC = -485298.6713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 333116.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318040.8299 EKtot = 78295.6747 EPtot = -396336.5046 BOND = 1369.0393 ANGLE = 3684.9644 DIHED = 5394.5474 1-4 NB = 1776.0433 1-4 EEL = 24355.3852 VDWAALS = 52585.3410 EELEC = -485501.8254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 333117.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318041.6550 EKtot = 78159.6404 EPtot = -396201.2954 BOND = 1380.9184 ANGLE = 3591.9271 DIHED = 5423.1572 1-4 NB = 1787.6586 1-4 EEL = 24306.2827 VDWAALS = 52220.8144 EELEC = -484912.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 333118.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318042.5402 EKtot = 78193.1186 EPtot = -396235.6588 BOND = 1377.5903 ANGLE = 3584.8108 DIHED = 5396.4728 1-4 NB = 1779.1073 1-4 EEL = 24419.7589 VDWAALS = 53005.9140 EELEC = -485799.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 333119.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318040.1321 EKtot = 78118.3059 EPtot = -396158.4380 BOND = 1403.2221 ANGLE = 3645.8740 DIHED = 5368.5210 1-4 NB = 1784.1470 1-4 EEL = 24349.5956 VDWAALS = 52507.3880 EELEC = -485217.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 333120.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318042.4850 EKtot = 78069.8503 EPtot = -396112.3352 BOND = 1346.2109 ANGLE = 3628.3379 DIHED = 5422.4881 1-4 NB = 1807.0248 1-4 EEL = 24384.2193 VDWAALS = 51915.2541 EELEC = -484615.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 333121.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318042.0189 EKtot = 78194.2377 EPtot = -396236.2566 BOND = 1375.2099 ANGLE = 3622.1553 DIHED = 5397.6738 1-4 NB = 1777.0823 1-4 EEL = 24428.0207 VDWAALS = 52112.5590 EELEC = -484948.9576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 333122.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318042.1215 EKtot = 78192.4615 EPtot = -396234.5831 BOND = 1409.9939 ANGLE = 3669.6153 DIHED = 5415.5557 1-4 NB = 1779.8183 1-4 EEL = 24342.5022 VDWAALS = 52023.3668 EELEC = -484875.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 333123.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318042.0622 EKtot = 78343.7110 EPtot = -396385.7732 BOND = 1393.4975 ANGLE = 3671.9613 DIHED = 5388.5837 1-4 NB = 1795.0391 1-4 EEL = 24376.6873 VDWAALS = 52110.9178 EELEC = -485122.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 333124.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318042.8897 EKtot = 77977.1702 EPtot = -396020.0598 BOND = 1397.9795 ANGLE = 3644.5528 DIHED = 5423.7264 1-4 NB = 1789.1737 1-4 EEL = 24309.7420 VDWAALS = 52202.4762 EELEC = -484787.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 333125.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318043.4270 EKtot = 78314.4436 EPtot = -396357.8706 BOND = 1340.1543 ANGLE = 3599.9034 DIHED = 5377.6319 1-4 NB = 1788.6446 1-4 EEL = 24396.6361 VDWAALS = 52151.1445 EELEC = -485011.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 333126.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318041.0724 EKtot = 78062.0375 EPtot = -396103.1099 BOND = 1414.3539 ANGLE = 3696.5091 DIHED = 5360.3675 1-4 NB = 1776.1337 1-4 EEL = 24353.8216 VDWAALS = 52087.2724 EELEC = -484791.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 333127.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.2903 EKtot = 78072.8037 EPtot = -396113.0941 BOND = 1358.1458 ANGLE = 3681.7983 DIHED = 5341.8507 1-4 NB = 1736.2231 1-4 EEL = 24399.1609 VDWAALS = 52494.5198 EELEC = -485124.7927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 333128.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318041.4710 EKtot = 78403.3906 EPtot = -396444.8616 BOND = 1428.4936 ANGLE = 3603.7640 DIHED = 5386.0329 1-4 NB = 1790.4876 1-4 EEL = 24358.4324 VDWAALS = 53159.4182 EELEC = -486171.4903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2999E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 333129.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318041.6165 EKtot = 78116.1935 EPtot = -396157.8100 BOND = 1337.3430 ANGLE = 3717.6467 DIHED = 5389.8841 1-4 NB = 1808.3873 1-4 EEL = 24327.4935 VDWAALS = 51936.9331 EELEC = -484675.4977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 333130.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318043.5771 EKtot = 78316.8622 EPtot = -396360.4393 BOND = 1398.1351 ANGLE = 3594.8444 DIHED = 5352.5872 1-4 NB = 1797.4212 1-4 EEL = 24354.5948 VDWAALS = 52338.9110 EELEC = -485196.9331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 333131.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318042.2885 EKtot = 78013.2320 EPtot = -396055.5205 BOND = 1402.3443 ANGLE = 3716.5389 DIHED = 5400.9738 1-4 NB = 1814.2899 1-4 EEL = 24332.5455 VDWAALS = 52675.6107 EELEC = -485397.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 333132.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318041.5082 EKtot = 78289.1282 EPtot = -396330.6363 BOND = 1375.3635 ANGLE = 3695.8937 DIHED = 5390.7678 1-4 NB = 1769.4903 1-4 EEL = 24321.6867 VDWAALS = 52603.7158 EELEC = -485487.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 333133.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318040.2546 EKtot = 78154.9924 EPtot = -396195.2470 BOND = 1338.0559 ANGLE = 3767.5133 DIHED = 5384.4441 1-4 NB = 1820.3822 1-4 EEL = 24314.9634 VDWAALS = 52426.2055 EELEC = -485246.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 333134.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318042.2156 EKtot = 78171.5890 EPtot = -396213.8046 BOND = 1426.5046 ANGLE = 3629.7734 DIHED = 5363.5837 1-4 NB = 1786.7832 1-4 EEL = 24329.3096 VDWAALS = 52406.3814 EELEC = -485156.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 333135.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318041.3934 EKtot = 78128.1931 EPtot = -396169.5865 BOND = 1370.2330 ANGLE = 3694.9837 DIHED = 5383.0114 1-4 NB = 1805.0416 1-4 EEL = 24391.6881 VDWAALS = 52439.5655 EELEC = -485254.1098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 333136.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318042.0419 EKtot = 78304.8511 EPtot = -396346.8930 BOND = 1402.5400 ANGLE = 3641.9755 DIHED = 5416.1227 1-4 NB = 1756.2402 1-4 EEL = 24353.9073 VDWAALS = 52175.4222 EELEC = -485093.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 333137.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318042.3508 EKtot = 78147.3300 EPtot = -396189.6808 BOND = 1384.9335 ANGLE = 3655.0162 DIHED = 5369.1658 1-4 NB = 1808.1097 1-4 EEL = 24416.6516 VDWAALS = 52156.4957 EELEC = -484980.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 333138.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318040.4484 EKtot = 77864.8734 EPtot = -395905.3217 BOND = 1369.3280 ANGLE = 3695.2263 DIHED = 5397.9388 1-4 NB = 1811.7292 1-4 EEL = 24326.2146 VDWAALS = 52329.8081 EELEC = -484835.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 333139.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318042.0205 EKtot = 78144.6742 EPtot = -396186.6947 BOND = 1402.1983 ANGLE = 3676.3580 DIHED = 5401.5133 1-4 NB = 1786.7983 1-4 EEL = 24376.0094 VDWAALS = 52264.7786 EELEC = -485094.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 333140.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318042.8632 EKtot = 78201.9699 EPtot = -396244.8331 BOND = 1392.7299 ANGLE = 3687.0083 DIHED = 5371.7205 1-4 NB = 1801.9424 1-4 EEL = 24379.3562 VDWAALS = 52424.3190 EELEC = -485301.9095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 333141.000 TEMP(K) = 299.69 PRESS = 0.0 Etot = -318040.2224 EKtot = 77616.8872 EPtot = -395657.1095 BOND = 1407.2635 ANGLE = 3709.1646 DIHED = 5415.6926 1-4 NB = 1788.9742 1-4 EEL = 24358.3222 VDWAALS = 51492.7152 EELEC = -483829.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 333142.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318041.4998 EKtot = 78185.2376 EPtot = -396226.7374 BOND = 1428.3403 ANGLE = 3695.2033 DIHED = 5368.6210 1-4 NB = 1793.6627 1-4 EEL = 24341.8029 VDWAALS = 52340.9231 EELEC = -485195.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 333143.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318041.4960 EKtot = 78107.9116 EPtot = -396149.4076 BOND = 1497.4852 ANGLE = 3698.5055 DIHED = 5352.2875 1-4 NB = 1804.9667 1-4 EEL = 24410.5253 VDWAALS = 52141.5521 EELEC = -485054.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 333144.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318039.9478 EKtot = 77876.9241 EPtot = -395916.8719 BOND = 1416.5589 ANGLE = 3716.3340 DIHED = 5420.8377 1-4 NB = 1763.1617 1-4 EEL = 24322.9055 VDWAALS = 52512.6583 EELEC = -485069.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 333145.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318040.5884 EKtot = 78141.7000 EPtot = -396182.2884 BOND = 1430.7460 ANGLE = 3694.0566 DIHED = 5382.0721 1-4 NB = 1801.6513 1-4 EEL = 24382.7706 VDWAALS = 53445.7787 EELEC = -486319.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 333146.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318042.4224 EKtot = 78175.4631 EPtot = -396217.8854 BOND = 1398.5690 ANGLE = 3715.1192 DIHED = 5356.7695 1-4 NB = 1814.2964 1-4 EEL = 24370.8138 VDWAALS = 52117.8078 EELEC = -484991.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 333147.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318041.9550 EKtot = 78154.5541 EPtot = -396196.5092 BOND = 1407.2857 ANGLE = 3675.0567 DIHED = 5412.2694 1-4 NB = 1773.3419 1-4 EEL = 24331.1408 VDWAALS = 52652.9802 EELEC = -485448.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 333148.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318041.5483 EKtot = 78035.0339 EPtot = -396076.5822 BOND = 1478.9855 ANGLE = 3693.0163 DIHED = 5412.1622 1-4 NB = 1787.6313 1-4 EEL = 24292.6893 VDWAALS = 52591.2401 EELEC = -485332.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 333149.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318039.3895 EKtot = 77963.4184 EPtot = -396002.8079 BOND = 1390.4246 ANGLE = 3727.1309 DIHED = 5420.3413 1-4 NB = 1784.6156 1-4 EEL = 24318.5186 VDWAALS = 52839.4853 EELEC = -485483.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 333150.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318041.1382 EKtot = 78343.6042 EPtot = -396384.7425 BOND = 1407.2516 ANGLE = 3684.1099 DIHED = 5404.9501 1-4 NB = 1771.9997 1-4 EEL = 24410.1915 VDWAALS = 52578.8256 EELEC = -485642.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 333151.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318040.7223 EKtot = 78210.7855 EPtot = -396251.5078 BOND = 1448.8873 ANGLE = 3680.7457 DIHED = 5390.9470 1-4 NB = 1791.1765 1-4 EEL = 24343.0163 VDWAALS = 52255.9930 EELEC = -485162.2736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 333152.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318040.3761 EKtot = 78141.2659 EPtot = -396181.6420 BOND = 1393.6318 ANGLE = 3789.1097 DIHED = 5404.0130 1-4 NB = 1770.3925 1-4 EEL = 24294.1573 VDWAALS = 52344.4391 EELEC = -485177.3854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 333153.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318041.4527 EKtot = 78393.2371 EPtot = -396434.6898 BOND = 1433.2553 ANGLE = 3708.1405 DIHED = 5424.7515 1-4 NB = 1787.8109 1-4 EEL = 24360.2878 VDWAALS = 52134.7606 EELEC = -485283.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 333154.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318040.7618 EKtot = 78304.8424 EPtot = -396345.6042 BOND = 1322.3646 ANGLE = 3762.9377 DIHED = 5448.8096 1-4 NB = 1794.3570 1-4 EEL = 24366.5645 VDWAALS = 52403.8994 EELEC = -485444.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 333155.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318040.7092 EKtot = 77840.4618 EPtot = -395881.1710 BOND = 1388.1217 ANGLE = 3647.1717 DIHED = 5424.2279 1-4 NB = 1836.7859 1-4 EEL = 24376.0424 VDWAALS = 52097.2101 EELEC = -484650.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9220E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 333156.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318041.3254 EKtot = 78202.7189 EPtot = -396244.0443 BOND = 1415.3117 ANGLE = 3639.7942 DIHED = 5373.4028 1-4 NB = 1802.4372 1-4 EEL = 24379.4829 VDWAALS = 52435.0198 EELEC = -485289.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 333157.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318041.1039 EKtot = 78144.7092 EPtot = -396185.8130 BOND = 1396.2778 ANGLE = 3705.2066 DIHED = 5404.5658 1-4 NB = 1804.4090 1-4 EEL = 24406.1217 VDWAALS = 52442.9699 EELEC = -485345.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 333158.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318041.6472 EKtot = 78107.2037 EPtot = -396148.8510 BOND = 1403.6183 ANGLE = 3693.2724 DIHED = 5408.1994 1-4 NB = 1778.5716 1-4 EEL = 24404.8355 VDWAALS = 52686.7508 EELEC = -485524.0990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 333159.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318041.2727 EKtot = 78142.8583 EPtot = -396184.1310 BOND = 1390.8540 ANGLE = 3700.3291 DIHED = 5449.6046 1-4 NB = 1773.5311 1-4 EEL = 24356.5785 VDWAALS = 52494.3143 EELEC = -485349.3426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 333160.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318040.6194 EKtot = 77836.5619 EPtot = -395877.1813 BOND = 1435.1723 ANGLE = 3676.0586 DIHED = 5421.0439 1-4 NB = 1797.7346 1-4 EEL = 24387.0495 VDWAALS = 52554.2581 EELEC = -485148.4982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 333161.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318040.0517 EKtot = 77936.2921 EPtot = -395976.3438 BOND = 1411.6834 ANGLE = 3774.0093 DIHED = 5450.9652 1-4 NB = 1789.1366 1-4 EEL = 24354.4461 VDWAALS = 52700.0675 EELEC = -485456.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 333162.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318040.0688 EKtot = 78109.8520 EPtot = -396149.9207 BOND = 1409.6817 ANGLE = 3756.9887 DIHED = 5378.9543 1-4 NB = 1793.0696 1-4 EEL = 24353.6981 VDWAALS = 51982.2659 EELEC = -484824.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 333163.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318041.8718 EKtot = 78005.4878 EPtot = -396047.3597 BOND = 1396.1853 ANGLE = 3698.7563 DIHED = 5405.1589 1-4 NB = 1794.5996 1-4 EEL = 24307.3026 VDWAALS = 52223.0611 EELEC = -484872.4235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 333164.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318041.2929 EKtot = 78161.2844 EPtot = -396202.5773 BOND = 1369.6493 ANGLE = 3696.2927 DIHED = 5418.9142 1-4 NB = 1772.7173 1-4 EEL = 24387.7905 VDWAALS = 52732.4663 EELEC = -485580.4076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 333165.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318042.4325 EKtot = 78173.6978 EPtot = -396216.1303 BOND = 1415.1764 ANGLE = 3635.5391 DIHED = 5410.5320 1-4 NB = 1763.2871 1-4 EEL = 24321.2137 VDWAALS = 52464.6549 EELEC = -485226.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 333166.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318041.6612 EKtot = 77901.1763 EPtot = -395942.8375 BOND = 1364.3010 ANGLE = 3691.9774 DIHED = 5377.3265 1-4 NB = 1796.8879 1-4 EEL = 24283.4680 VDWAALS = 52454.8004 EELEC = -484911.5987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 333167.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318041.8857 EKtot = 78473.5262 EPtot = -396515.4119 BOND = 1429.8644 ANGLE = 3638.5808 DIHED = 5386.0359 1-4 NB = 1786.7549 1-4 EEL = 24396.9582 VDWAALS = 52829.7844 EELEC = -485983.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 333168.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318042.3882 EKtot = 78205.1266 EPtot = -396247.5148 BOND = 1383.0239 ANGLE = 3731.7193 DIHED = 5379.6465 1-4 NB = 1817.8945 1-4 EEL = 24456.1141 VDWAALS = 52955.4030 EELEC = -485971.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 333169.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318043.0401 EKtot = 78098.2009 EPtot = -396141.2410 BOND = 1384.8220 ANGLE = 3644.2252 DIHED = 5409.4638 1-4 NB = 1802.0025 1-4 EEL = 24377.9809 VDWAALS = 52696.0424 EELEC = -485455.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 333170.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318042.5029 EKtot = 78360.1365 EPtot = -396402.6394 BOND = 1396.6823 ANGLE = 3584.1008 DIHED = 5432.5704 1-4 NB = 1780.6768 1-4 EEL = 24423.9143 VDWAALS = 52419.1518 EELEC = -485439.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 333171.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318042.9925 EKtot = 78084.0669 EPtot = -396127.0594 BOND = 1391.3385 ANGLE = 3659.2181 DIHED = 5379.5788 1-4 NB = 1790.5158 1-4 EEL = 24320.0623 VDWAALS = 52744.8207 EELEC = -485412.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 333172.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318042.7223 EKtot = 78212.8930 EPtot = -396255.6153 BOND = 1364.9487 ANGLE = 3651.3330 DIHED = 5382.0234 1-4 NB = 1802.6640 1-4 EEL = 24369.3205 VDWAALS = 51968.6611 EELEC = -484794.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 333173.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318041.2581 EKtot = 78123.0975 EPtot = -396164.3556 BOND = 1349.5086 ANGLE = 3689.9294 DIHED = 5366.6387 1-4 NB = 1788.5410 1-4 EEL = 24344.2362 VDWAALS = 52170.8588 EELEC = -484874.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 333174.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318041.6139 EKtot = 78075.9078 EPtot = -396117.5217 BOND = 1379.6497 ANGLE = 3715.1081 DIHED = 5381.8228 1-4 NB = 1785.6718 1-4 EEL = 24354.3214 VDWAALS = 52409.8304 EELEC = -485143.9259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 333175.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318040.7897 EKtot = 78150.4733 EPtot = -396191.2629 BOND = 1363.7948 ANGLE = 3704.2323 DIHED = 5358.9930 1-4 NB = 1776.9141 1-4 EEL = 24334.3789 VDWAALS = 52484.3459 EELEC = -485213.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 333176.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318041.4852 EKtot = 78198.3326 EPtot = -396239.8178 BOND = 1438.6557 ANGLE = 3687.8553 DIHED = 5403.5562 1-4 NB = 1793.1243 1-4 EEL = 24263.2016 VDWAALS = 52667.9685 EELEC = -485494.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 333177.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318040.1661 EKtot = 78162.7948 EPtot = -396202.9609 BOND = 1412.3591 ANGLE = 3759.5961 DIHED = 5399.4817 1-4 NB = 1755.9332 1-4 EEL = 24259.9151 VDWAALS = 52195.3994 EELEC = -484985.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 333178.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318040.2295 EKtot = 78033.6136 EPtot = -396073.8430 BOND = 1437.9322 ANGLE = 3741.6824 DIHED = 5363.6926 1-4 NB = 1777.4679 1-4 EEL = 24303.3101 VDWAALS = 52420.7469 EELEC = -485118.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 333179.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318041.1186 EKtot = 78086.2456 EPtot = -396127.3643 BOND = 1412.5257 ANGLE = 3716.1571 DIHED = 5395.5884 1-4 NB = 1833.4631 1-4 EEL = 24344.7856 VDWAALS = 52179.2858 EELEC = -485009.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 333180.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318040.9895 EKtot = 78070.1909 EPtot = -396111.1805 BOND = 1377.8044 ANGLE = 3657.1498 DIHED = 5415.3789 1-4 NB = 1809.4672 1-4 EEL = 24395.4648 VDWAALS = 52473.6865 EELEC = -485240.1322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 333181.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318040.4016 EKtot = 78085.0485 EPtot = -396125.4501 BOND = 1397.7799 ANGLE = 3685.1382 DIHED = 5406.3971 1-4 NB = 1780.9700 1-4 EEL = 24372.3390 VDWAALS = 52904.3201 EELEC = -485672.3945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 333182.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318040.0617 EKtot = 77969.8193 EPtot = -396009.8811 BOND = 1381.2954 ANGLE = 3684.7408 DIHED = 5421.0099 1-4 NB = 1760.1444 1-4 EEL = 24231.6961 VDWAALS = 52485.9319 EELEC = -484974.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 333183.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318041.5480 EKtot = 78056.8425 EPtot = -396098.3905 BOND = 1366.1624 ANGLE = 3659.7748 DIHED = 5370.4889 1-4 NB = 1822.1637 1-4 EEL = 24387.8235 VDWAALS = 52348.7107 EELEC = -485053.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 333184.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318042.2639 EKtot = 78019.8217 EPtot = -396062.0856 BOND = 1416.3399 ANGLE = 3628.5751 DIHED = 5424.9644 1-4 NB = 1795.7296 1-4 EEL = 24352.1396 VDWAALS = 52550.9447 EELEC = -485230.7789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 333185.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318041.3506 EKtot = 77848.5716 EPtot = -395889.9221 BOND = 1331.9113 ANGLE = 3701.6043 DIHED = 5397.7824 1-4 NB = 1825.2968 1-4 EEL = 24398.0793 VDWAALS = 52210.4812 EELEC = -484755.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 333186.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318041.9064 EKtot = 78290.4706 EPtot = -396332.3770 BOND = 1374.6958 ANGLE = 3694.4784 DIHED = 5370.6118 1-4 NB = 1821.9853 1-4 EEL = 24371.1476 VDWAALS = 52365.4263 EELEC = -485330.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 333187.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318040.3931 EKtot = 78151.6200 EPtot = -396192.0131 BOND = 1397.0902 ANGLE = 3717.3410 DIHED = 5366.7815 1-4 NB = 1810.8704 1-4 EEL = 24331.6265 VDWAALS = 52160.4450 EELEC = -484976.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 333188.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318041.0420 EKtot = 78160.2988 EPtot = -396201.3408 BOND = 1357.1668 ANGLE = 3694.7746 DIHED = 5385.6890 1-4 NB = 1772.9692 1-4 EEL = 24373.6982 VDWAALS = 52607.0846 EELEC = -485392.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 333189.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318041.3159 EKtot = 78124.2430 EPtot = -396165.5588 BOND = 1343.4253 ANGLE = 3768.9509 DIHED = 5382.7950 1-4 NB = 1808.6227 1-4 EEL = 24340.9314 VDWAALS = 52630.7132 EELEC = -485440.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 333190.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318042.3842 EKtot = 78276.5547 EPtot = -396318.9390 BOND = 1345.1217 ANGLE = 3692.0063 DIHED = 5394.1942 1-4 NB = 1788.7010 1-4 EEL = 24379.3463 VDWAALS = 52310.7506 EELEC = -485229.0589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 333191.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318041.5679 EKtot = 78137.6869 EPtot = -396179.2548 BOND = 1382.3391 ANGLE = 3585.4875 DIHED = 5395.4188 1-4 NB = 1793.6949 1-4 EEL = 24298.6900 VDWAALS = 52827.5152 EELEC = -485462.4003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 333192.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318041.9243 EKtot = 78072.7590 EPtot = -396114.6832 BOND = 1453.6302 ANGLE = 3682.9794 DIHED = 5372.2827 1-4 NB = 1808.9252 1-4 EEL = 24382.1153 VDWAALS = 52658.1106 EELEC = -485472.7267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 333193.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318041.7934 EKtot = 78218.9632 EPtot = -396260.7566 BOND = 1352.3891 ANGLE = 3710.4174 DIHED = 5374.0210 1-4 NB = 1833.8195 1-4 EEL = 24370.0070 VDWAALS = 52093.7965 EELEC = -484995.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 333194.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318043.1846 EKtot = 78292.0705 EPtot = -396335.2551 BOND = 1351.6700 ANGLE = 3686.1100 DIHED = 5439.6803 1-4 NB = 1780.0558 1-4 EEL = 24319.0477 VDWAALS = 52257.7903 EELEC = -485169.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 333195.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318042.2045 EKtot = 77925.0154 EPtot = -395967.2199 BOND = 1409.3390 ANGLE = 3698.8970 DIHED = 5361.4602 1-4 NB = 1764.3243 1-4 EEL = 24330.5416 VDWAALS = 52121.3302 EELEC = -484653.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 333196.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318044.2743 EKtot = 78198.4556 EPtot = -396242.7298 BOND = 1357.0918 ANGLE = 3560.9285 DIHED = 5422.2919 1-4 NB = 1815.9030 1-4 EEL = 24469.4822 VDWAALS = 52359.3691 EELEC = -485227.7963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 333197.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318043.3347 EKtot = 78123.8732 EPtot = -396167.2079 BOND = 1418.6163 ANGLE = 3684.7240 DIHED = 5428.9539 1-4 NB = 1795.9829 1-4 EEL = 24319.8873 VDWAALS = 52669.9460 EELEC = -485485.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 333198.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318042.5975 EKtot = 78256.3618 EPtot = -396298.9594 BOND = 1397.6614 ANGLE = 3648.0703 DIHED = 5393.2314 1-4 NB = 1786.5455 1-4 EEL = 24342.6747 VDWAALS = 51959.1670 EELEC = -484826.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 333199.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318040.1974 EKtot = 77779.8580 EPtot = -395820.0555 BOND = 1431.3749 ANGLE = 3689.5147 DIHED = 5375.7118 1-4 NB = 1809.4353 1-4 EEL = 24338.0507 VDWAALS = 52171.2387 EELEC = -484635.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 333200.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318042.3707 EKtot = 78347.1737 EPtot = -396389.5444 BOND = 1380.4856 ANGLE = 3711.2048 DIHED = 5424.7743 1-4 NB = 1794.3214 1-4 EEL = 24372.0293 VDWAALS = 52515.2896 EELEC = -485587.6494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 333201.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318042.3930 EKtot = 78001.6926 EPtot = -396044.0855 BOND = 1377.3662 ANGLE = 3731.5715 DIHED = 5339.8716 1-4 NB = 1816.2100 1-4 EEL = 24347.6998 VDWAALS = 52162.2977 EELEC = -484819.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 333202.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318042.4098 EKtot = 78165.9252 EPtot = -396208.3351 BOND = 1370.8661 ANGLE = 3668.9921 DIHED = 5424.3386 1-4 NB = 1817.2302 1-4 EEL = 24396.0413 VDWAALS = 52241.0437 EELEC = -485126.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 333203.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318040.3822 EKtot = 78246.0586 EPtot = -396286.4408 BOND = 1405.2814 ANGLE = 3686.5517 DIHED = 5402.9353 1-4 NB = 1779.4913 1-4 EEL = 24280.6709 VDWAALS = 52333.7727 EELEC = -485175.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 333204.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318040.3200 EKtot = 77958.8829 EPtot = -395999.2030 BOND = 1457.3362 ANGLE = 3686.1322 DIHED = 5403.5960 1-4 NB = 1797.8351 1-4 EEL = 24451.6813 VDWAALS = 52205.0765 EELEC = -485000.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 333205.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318041.3221 EKtot = 77957.7274 EPtot = -395999.0495 BOND = 1344.3008 ANGLE = 3765.9523 DIHED = 5415.1133 1-4 NB = 1792.9187 1-4 EEL = 24359.1482 VDWAALS = 51957.3808 EELEC = -484633.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 333206.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318041.2871 EKtot = 78095.7553 EPtot = -396137.0424 BOND = 1352.0397 ANGLE = 3664.4513 DIHED = 5410.6354 1-4 NB = 1804.4763 1-4 EEL = 24356.9319 VDWAALS = 52594.0643 EELEC = -485319.6413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 333207.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318040.0841 EKtot = 78060.8056 EPtot = -396100.8897 BOND = 1372.7788 ANGLE = 3673.6034 DIHED = 5396.4808 1-4 NB = 1817.3662 1-4 EEL = 24412.5867 VDWAALS = 52594.1100 EELEC = -485367.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 333208.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318041.4809 EKtot = 77880.7602 EPtot = -395922.2411 BOND = 1387.5213 ANGLE = 3659.1543 DIHED = 5402.4356 1-4 NB = 1805.5740 1-4 EEL = 24404.5032 VDWAALS = 52045.8687 EELEC = -484627.2983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 333209.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318042.4882 EKtot = 78258.7661 EPtot = -396301.2543 BOND = 1402.5304 ANGLE = 3666.6365 DIHED = 5395.4119 1-4 NB = 1819.5898 1-4 EEL = 24392.4132 VDWAALS = 52255.1612 EELEC = -485232.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 333210.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318042.4544 EKtot = 78280.1054 EPtot = -396322.5598 BOND = 1367.8502 ANGLE = 3724.4927 DIHED = 5374.1606 1-4 NB = 1791.3564 1-4 EEL = 24412.9650 VDWAALS = 52458.9529 EELEC = -485452.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 333211.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318041.6886 EKtot = 78206.2396 EPtot = -396247.9282 BOND = 1396.3974 ANGLE = 3653.4191 DIHED = 5447.4305 1-4 NB = 1798.3746 1-4 EEL = 24339.1026 VDWAALS = 52435.1237 EELEC = -485317.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 333212.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318041.4921 EKtot = 77989.4271 EPtot = -396030.9191 BOND = 1359.3751 ANGLE = 3634.9443 DIHED = 5414.6030 1-4 NB = 1813.9949 1-4 EEL = 24400.2782 VDWAALS = 52291.1928 EELEC = -484945.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 333213.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318041.9671 EKtot = 78270.7007 EPtot = -396312.6678 BOND = 1369.2345 ANGLE = 3664.2750 DIHED = 5437.3470 1-4 NB = 1785.3149 1-4 EEL = 24315.9458 VDWAALS = 52954.7612 EELEC = -485839.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 333214.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318043.0761 EKtot = 78023.4548 EPtot = -396066.5309 BOND = 1405.5981 ANGLE = 3648.4629 DIHED = 5426.3825 1-4 NB = 1787.3753 1-4 EEL = 24399.6466 VDWAALS = 52256.0734 EELEC = -484990.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6306E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 333215.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318041.1472 EKtot = 78460.7378 EPtot = -396501.8850 BOND = 1368.5893 ANGLE = 3706.5366 DIHED = 5446.7791 1-4 NB = 1814.3571 1-4 EEL = 24410.4890 VDWAALS = 52470.1630 EELEC = -485718.7991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 333216.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318042.6101 EKtot = 78186.4884 EPtot = -396229.0986 BOND = 1383.6317 ANGLE = 3691.2480 DIHED = 5395.1319 1-4 NB = 1793.1878 1-4 EEL = 24337.6886 VDWAALS = 52506.2018 EELEC = -485336.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 333217.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318041.0077 EKtot = 78199.1160 EPtot = -396240.1236 BOND = 1411.7286 ANGLE = 3683.2142 DIHED = 5396.6973 1-4 NB = 1803.3734 1-4 EEL = 24424.8343 VDWAALS = 52044.4205 EELEC = -485004.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 333218.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318041.7025 EKtot = 77971.7657 EPtot = -396013.4682 BOND = 1401.8596 ANGLE = 3661.3343 DIHED = 5409.8234 1-4 NB = 1801.0042 1-4 EEL = 24349.7291 VDWAALS = 52374.7475 EELEC = -485011.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 333219.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318040.7661 EKtot = 78142.4986 EPtot = -396183.2648 BOND = 1399.2715 ANGLE = 3624.1270 DIHED = 5424.0183 1-4 NB = 1802.2147 1-4 EEL = 24379.7063 VDWAALS = 52670.0855 EELEC = -485482.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 333220.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318042.0571 EKtot = 77885.3853 EPtot = -395927.4423 BOND = 1389.2844 ANGLE = 3651.0504 DIHED = 5424.3113 1-4 NB = 1771.9316 1-4 EEL = 24379.2888 VDWAALS = 52216.0276 EELEC = -484759.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 333221.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318042.3820 EKtot = 77983.5297 EPtot = -396025.9117 BOND = 1352.6599 ANGLE = 3674.7260 DIHED = 5422.6971 1-4 NB = 1787.9781 1-4 EEL = 24380.0034 VDWAALS = 52016.1483 EELEC = -484660.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 333222.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318041.6650 EKtot = 78070.5519 EPtot = -396112.2168 BOND = 1393.0320 ANGLE = 3666.8031 DIHED = 5390.2301 1-4 NB = 1778.4969 1-4 EEL = 24376.1410 VDWAALS = 51885.7921 EELEC = -484602.7120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 333223.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318040.7791 EKtot = 78079.3336 EPtot = -396120.1127 BOND = 1376.7223 ANGLE = 3695.1750 DIHED = 5406.7151 1-4 NB = 1783.7384 1-4 EEL = 24365.7546 VDWAALS = 51984.5697 EELEC = -484732.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 333224.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318042.5753 EKtot = 78139.0243 EPtot = -396181.5996 BOND = 1379.0909 ANGLE = 3650.3652 DIHED = 5338.1083 1-4 NB = 1794.2883 1-4 EEL = 24337.9029 VDWAALS = 52297.8937 EELEC = -484979.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 333225.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318042.7360 EKtot = 78233.0687 EPtot = -396275.8047 BOND = 1378.1953 ANGLE = 3735.3349 DIHED = 5359.4556 1-4 NB = 1797.0917 1-4 EEL = 24356.1744 VDWAALS = 52280.4350 EELEC = -485182.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 333226.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318041.6516 EKtot = 78094.7934 EPtot = -396136.4450 BOND = 1400.4382 ANGLE = 3675.6329 DIHED = 5404.0833 1-4 NB = 1794.6095 1-4 EEL = 24395.3566 VDWAALS = 51974.5768 EELEC = -484781.1422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 333227.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318040.7067 EKtot = 78335.0985 EPtot = -396375.8053 BOND = 1369.0776 ANGLE = 3715.2161 DIHED = 5384.2351 1-4 NB = 1786.5502 1-4 EEL = 24299.9570 VDWAALS = 52113.8890 EELEC = -485044.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 333228.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318040.3867 EKtot = 78180.4007 EPtot = -396220.7873 BOND = 1397.8565 ANGLE = 3686.1599 DIHED = 5359.9862 1-4 NB = 1824.3548 1-4 EEL = 24299.1616 VDWAALS = 52390.8534 EELEC = -485179.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 333229.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318041.3495 EKtot = 78183.1846 EPtot = -396224.5342 BOND = 1421.0405 ANGLE = 3748.8466 DIHED = 5354.5404 1-4 NB = 1806.5165 1-4 EEL = 24237.7494 VDWAALS = 52751.1291 EELEC = -485544.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 333230.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318042.1568 EKtot = 78203.3355 EPtot = -396245.4922 BOND = 1376.9343 ANGLE = 3677.3456 DIHED = 5385.9430 1-4 NB = 1813.4733 1-4 EEL = 24351.3961 VDWAALS = 52408.9755 EELEC = -485259.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 333231.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318041.3747 EKtot = 77950.6287 EPtot = -395992.0034 BOND = 1388.8683 ANGLE = 3675.6014 DIHED = 5390.7529 1-4 NB = 1792.2067 1-4 EEL = 24339.4538 VDWAALS = 52691.0990 EELEC = -485269.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 333232.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318042.1505 EKtot = 78127.4064 EPtot = -396169.5569 BOND = 1323.0434 ANGLE = 3603.7463 DIHED = 5364.0028 1-4 NB = 1831.1006 1-4 EEL = 24401.0535 VDWAALS = 52876.4888 EELEC = -485568.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6912E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 333233.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318041.8110 EKtot = 78084.5723 EPtot = -396126.3833 BOND = 1396.1114 ANGLE = 3679.7763 DIHED = 5388.2427 1-4 NB = 1782.7178 1-4 EEL = 24361.8454 VDWAALS = 53027.2028 EELEC = -485762.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 333234.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318043.0442 EKtot = 78501.7204 EPtot = -396544.7646 BOND = 1388.3867 ANGLE = 3687.4170 DIHED = 5382.1480 1-4 NB = 1798.2267 1-4 EEL = 24418.7878 VDWAALS = 52716.0456 EELEC = -485935.7763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 333235.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318041.8370 EKtot = 78167.4707 EPtot = -396209.3077 BOND = 1359.4796 ANGLE = 3698.5791 DIHED = 5366.4633 1-4 NB = 1811.7708 1-4 EEL = 24318.0249 VDWAALS = 52159.1394 EELEC = -484922.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 333236.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318043.2264 EKtot = 78144.7163 EPtot = -396187.9426 BOND = 1429.3367 ANGLE = 3648.8738 DIHED = 5431.7999 1-4 NB = 1770.9845 1-4 EEL = 24299.5198 VDWAALS = 52170.6061 EELEC = -484939.0635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 333237.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318040.3032 EKtot = 77843.6553 EPtot = -395883.9586 BOND = 1433.7826 ANGLE = 3744.4873 DIHED = 5376.6000 1-4 NB = 1776.7175 1-4 EEL = 24264.8919 VDWAALS = 52200.3438 EELEC = -484680.7816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 333238.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318042.1183 EKtot = 78361.1371 EPtot = -396403.2554 BOND = 1437.8412 ANGLE = 3688.0146 DIHED = 5425.3575 1-4 NB = 1779.7095 1-4 EEL = 24249.4257 VDWAALS = 52343.7268 EELEC = -485327.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 333239.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318041.8380 EKtot = 78115.5021 EPtot = -396157.3401 BOND = 1361.6951 ANGLE = 3698.1735 DIHED = 5417.7384 1-4 NB = 1797.8898 1-4 EEL = 24347.0301 VDWAALS = 52520.6124 EELEC = -485300.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 333240.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318043.1767 EKtot = 78142.6163 EPtot = -396185.7930 BOND = 1410.4202 ANGLE = 3676.9091 DIHED = 5363.1928 1-4 NB = 1773.4153 1-4 EEL = 24341.4735 VDWAALS = 52763.1495 EELEC = -485514.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 333241.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318042.3354 EKtot = 77921.8826 EPtot = -395964.2179 BOND = 1438.7233 ANGLE = 3752.3783 DIHED = 5426.4122 1-4 NB = 1797.1988 1-4 EEL = 24354.3664 VDWAALS = 52635.2297 EELEC = -485368.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 333242.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318043.5068 EKtot = 78469.8931 EPtot = -396513.3998 BOND = 1434.4571 ANGLE = 3620.8279 DIHED = 5391.3852 1-4 NB = 1801.5003 1-4 EEL = 24296.0503 VDWAALS = 52549.4667 EELEC = -485607.0873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 333243.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318042.6607 EKtot = 78395.1488 EPtot = -396437.8095 BOND = 1351.7609 ANGLE = 3690.8087 DIHED = 5379.4165 1-4 NB = 1806.5068 1-4 EEL = 24323.5791 VDWAALS = 53021.6451 EELEC = -486011.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 333244.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318041.7163 EKtot = 78366.7166 EPtot = -396408.4329 BOND = 1390.6301 ANGLE = 3736.2002 DIHED = 5410.5232 1-4 NB = 1806.3408 1-4 EEL = 24348.3816 VDWAALS = 52568.0547 EELEC = -485668.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5442E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 333245.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318040.3001 EKtot = 78023.5942 EPtot = -396063.8943 BOND = 1410.1502 ANGLE = 3797.5588 DIHED = 5386.2506 1-4 NB = 1765.6240 1-4 EEL = 24300.2464 VDWAALS = 52454.4031 EELEC = -485178.1274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 333246.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318042.1635 EKtot = 78356.2082 EPtot = -396398.3717 BOND = 1410.8762 ANGLE = 3704.0258 DIHED = 5411.9888 1-4 NB = 1796.6257 1-4 EEL = 24366.0732 VDWAALS = 52738.6643 EELEC = -485826.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 333247.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318042.3676 EKtot = 78217.8874 EPtot = -396260.2550 BOND = 1405.9374 ANGLE = 3657.8947 DIHED = 5399.8918 1-4 NB = 1763.5315 1-4 EEL = 24355.1487 VDWAALS = 52268.0879 EELEC = -485110.7471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 333248.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318041.6091 EKtot = 78245.2582 EPtot = -396286.8672 BOND = 1416.1629 ANGLE = 3672.3420 DIHED = 5375.7868 1-4 NB = 1782.4174 1-4 EEL = 24320.8496 VDWAALS = 51873.6934 EELEC = -484728.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 333249.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318041.3836 EKtot = 78056.8693 EPtot = -396098.2528 BOND = 1427.7416 ANGLE = 3711.6780 DIHED = 5382.0328 1-4 NB = 1804.2621 1-4 EEL = 24292.4383 VDWAALS = 52841.3193 EELEC = -485557.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 333250.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318041.6601 EKtot = 78470.0780 EPtot = -396511.7380 BOND = 1422.4134 ANGLE = 3767.8424 DIHED = 5400.7422 1-4 NB = 1764.8617 1-4 EEL = 24257.0518 VDWAALS = 52951.5608 EELEC = -486076.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 333251.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -318042.3031 EKtot = 78599.7578 EPtot = -396642.0609 BOND = 1356.5535 ANGLE = 3678.5740 DIHED = 5377.3982 1-4 NB = 1785.5757 1-4 EEL = 24339.0385 VDWAALS = 52682.6184 EELEC = -485861.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 333252.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318039.7014 EKtot = 78028.2621 EPtot = -396067.9635 BOND = 1376.1859 ANGLE = 3730.2206 DIHED = 5343.7697 1-4 NB = 1806.3655 1-4 EEL = 24357.9477 VDWAALS = 52753.2443 EELEC = -485435.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 333253.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318041.5914 EKtot = 78174.6340 EPtot = -396216.2254 BOND = 1362.9047 ANGLE = 3656.5437 DIHED = 5397.2473 1-4 NB = 1774.1933 1-4 EEL = 24360.5989 VDWAALS = 52695.5481 EELEC = -485463.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 333254.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318042.3519 EKtot = 78096.8524 EPtot = -396139.2042 BOND = 1352.1999 ANGLE = 3722.1429 DIHED = 5396.9222 1-4 NB = 1786.7269 1-4 EEL = 24338.1479 VDWAALS = 52522.3650 EELEC = -485257.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 333255.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318041.0933 EKtot = 77927.3370 EPtot = -395968.4302 BOND = 1393.4647 ANGLE = 3766.6791 DIHED = 5376.1164 1-4 NB = 1797.0288 1-4 EEL = 24295.6512 VDWAALS = 52467.9203 EELEC = -485065.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 333256.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318041.0810 EKtot = 77986.4928 EPtot = -396027.5738 BOND = 1447.6840 ANGLE = 3739.6781 DIHED = 5395.2867 1-4 NB = 1773.1111 1-4 EEL = 24286.5704 VDWAALS = 52024.1158 EELEC = -484694.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 333257.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318040.9346 EKtot = 78093.9977 EPtot = -396134.9322 BOND = 1379.4930 ANGLE = 3693.9633 DIHED = 5440.0280 1-4 NB = 1784.1208 1-4 EEL = 24289.2139 VDWAALS = 52158.7047 EELEC = -484880.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 333258.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318041.0641 EKtot = 77979.9834 EPtot = -396021.0476 BOND = 1393.6099 ANGLE = 3724.1475 DIHED = 5356.4204 1-4 NB = 1807.7093 1-4 EEL = 24331.3505 VDWAALS = 52711.9261 EELEC = -485346.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 333259.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318041.1167 EKtot = 78459.0580 EPtot = -396500.1747 BOND = 1371.0110 ANGLE = 3620.3456 DIHED = 5399.2967 1-4 NB = 1799.3477 1-4 EEL = 24270.3401 VDWAALS = 52305.5608 EELEC = -485266.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 333260.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318041.0607 EKtot = 77904.7967 EPtot = -395945.8574 BOND = 1399.5306 ANGLE = 3649.3399 DIHED = 5424.2231 1-4 NB = 1776.3094 1-4 EEL = 24286.4743 VDWAALS = 52128.6645 EELEC = -484610.3991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 333261.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318041.6210 EKtot = 77806.6188 EPtot = -395848.2399 BOND = 1366.1390 ANGLE = 3676.0484 DIHED = 5386.4344 1-4 NB = 1808.9590 1-4 EEL = 24422.7487 VDWAALS = 52707.6841 EELEC = -485216.2536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 333262.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318039.6280 EKtot = 77774.3898 EPtot = -395814.0179 BOND = 1421.2594 ANGLE = 3683.7899 DIHED = 5413.1507 1-4 NB = 1813.1831 1-4 EEL = 24266.5822 VDWAALS = 52631.1131 EELEC = -485043.0962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 333263.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318038.8616 EKtot = 78111.1826 EPtot = -396150.0442 BOND = 1383.9978 ANGLE = 3658.2093 DIHED = 5395.8702 1-4 NB = 1802.6346 1-4 EEL = 24335.7107 VDWAALS = 52404.8307 EELEC = -485131.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 333264.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318041.4446 EKtot = 78120.5839 EPtot = -396162.0286 BOND = 1399.4168 ANGLE = 3698.9490 DIHED = 5392.2427 1-4 NB = 1772.9015 1-4 EEL = 24220.9282 VDWAALS = 52603.3390 EELEC = -485249.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 333265.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318040.5918 EKtot = 78178.4972 EPtot = -396219.0890 BOND = 1333.3217 ANGLE = 3727.8020 DIHED = 5418.6095 1-4 NB = 1802.1088 1-4 EEL = 24306.0197 VDWAALS = 52736.2802 EELEC = -485543.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 333266.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318041.6321 EKtot = 78082.0468 EPtot = -396123.6789 BOND = 1357.5028 ANGLE = 3571.0351 DIHED = 5379.0260 1-4 NB = 1804.3438 1-4 EEL = 24353.0668 VDWAALS = 52421.8160 EELEC = -485010.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 333267.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318040.4058 EKtot = 78089.2481 EPtot = -396129.6539 BOND = 1391.6441 ANGLE = 3713.6433 DIHED = 5404.7191 1-4 NB = 1792.9632 1-4 EEL = 24329.9825 VDWAALS = 52579.1278 EELEC = -485341.7338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 333268.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318040.4885 EKtot = 77972.9798 EPtot = -396013.4683 BOND = 1369.2727 ANGLE = 3709.0181 DIHED = 5433.0984 1-4 NB = 1782.9180 1-4 EEL = 24346.7295 VDWAALS = 52524.4290 EELEC = -485178.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 333269.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318041.1498 EKtot = 78182.9860 EPtot = -396224.1358 BOND = 1368.1738 ANGLE = 3676.1719 DIHED = 5417.6562 1-4 NB = 1797.3428 1-4 EEL = 24288.0876 VDWAALS = 52387.5132 EELEC = -485159.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 333270.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318041.7066 EKtot = 78202.8039 EPtot = -396244.5105 BOND = 1365.1690 ANGLE = 3686.1670 DIHED = 5390.1154 1-4 NB = 1790.5546 1-4 EEL = 24390.7346 VDWAALS = 53016.1163 EELEC = -485883.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 333271.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318040.8674 EKtot = 77978.0696 EPtot = -396018.9371 BOND = 1378.4464 ANGLE = 3757.3978 DIHED = 5409.1195 1-4 NB = 1754.9702 1-4 EEL = 24190.7546 VDWAALS = 52056.4604 EELEC = -484566.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 333272.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318039.8490 EKtot = 78173.3539 EPtot = -396213.2029 BOND = 1473.2842 ANGLE = 3650.6604 DIHED = 5413.1546 1-4 NB = 1777.9364 1-4 EEL = 24275.3044 VDWAALS = 52147.7329 EELEC = -484951.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 333273.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318041.7641 EKtot = 78034.9136 EPtot = -396076.6777 BOND = 1406.2845 ANGLE = 3734.9785 DIHED = 5403.0039 1-4 NB = 1771.9111 1-4 EEL = 24295.3167 VDWAALS = 51754.5104 EELEC = -484442.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 333274.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318040.4469 EKtot = 78052.8493 EPtot = -396093.2962 BOND = 1393.7517 ANGLE = 3725.7202 DIHED = 5414.0145 1-4 NB = 1819.0058 1-4 EEL = 24341.5557 VDWAALS = 52826.9839 EELEC = -485614.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 333275.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318041.3636 EKtot = 78465.0697 EPtot = -396506.4333 BOND = 1400.9875 ANGLE = 3674.8226 DIHED = 5370.4074 1-4 NB = 1778.2445 1-4 EEL = 24351.1000 VDWAALS = 52677.0978 EELEC = -485759.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 333276.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318041.1573 EKtot = 78075.2164 EPtot = -396116.3737 BOND = 1405.0324 ANGLE = 3657.7614 DIHED = 5441.8928 1-4 NB = 1781.0080 1-4 EEL = 24352.6574 VDWAALS = 52294.6106 EELEC = -485049.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 333277.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318042.0357 EKtot = 78053.3641 EPtot = -396095.3997 BOND = 1369.5201 ANGLE = 3698.0001 DIHED = 5414.3635 1-4 NB = 1795.6513 1-4 EEL = 24463.7425 VDWAALS = 52081.9556 EELEC = -484918.6328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 333278.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318042.2219 EKtot = 78213.9269 EPtot = -396256.1488 BOND = 1419.2017 ANGLE = 3701.1375 DIHED = 5376.4098 1-4 NB = 1793.7839 1-4 EEL = 24277.8260 VDWAALS = 52565.6563 EELEC = -485390.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 333279.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318041.0994 EKtot = 78077.8019 EPtot = -396118.9013 BOND = 1456.8011 ANGLE = 3700.5469 DIHED = 5385.9211 1-4 NB = 1779.4875 1-4 EEL = 24383.0717 VDWAALS = 52421.4660 EELEC = -485246.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 333280.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318039.5395 EKtot = 78074.2500 EPtot = -396113.7895 BOND = 1402.7721 ANGLE = 3760.9845 DIHED = 5422.4965 1-4 NB = 1816.3497 1-4 EEL = 24372.8669 VDWAALS = 52084.3145 EELEC = -484973.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 333281.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318040.9117 EKtot = 78065.1211 EPtot = -396106.0329 BOND = 1402.0820 ANGLE = 3690.5946 DIHED = 5432.8591 1-4 NB = 1796.3661 1-4 EEL = 24386.0415 VDWAALS = 52589.4024 EELEC = -485403.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 333282.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318041.3605 EKtot = 78229.4937 EPtot = -396270.8542 BOND = 1374.3321 ANGLE = 3759.4813 DIHED = 5391.5819 1-4 NB = 1791.1157 1-4 EEL = 24273.4529 VDWAALS = 52327.4538 EELEC = -485188.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 333283.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318039.5621 EKtot = 78099.0631 EPtot = -396138.6253 BOND = 1426.2705 ANGLE = 3726.1973 DIHED = 5353.1021 1-4 NB = 1783.1584 1-4 EEL = 24344.0538 VDWAALS = 51921.9743 EELEC = -484693.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 333284.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318042.3531 EKtot = 77962.2514 EPtot = -396004.6045 BOND = 1415.7556 ANGLE = 3688.0630 DIHED = 5390.0957 1-4 NB = 1788.8534 1-4 EEL = 24354.3367 VDWAALS = 52087.7875 EELEC = -484729.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 333285.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318041.0682 EKtot = 78291.3319 EPtot = -396332.4001 BOND = 1406.2025 ANGLE = 3721.5281 DIHED = 5355.2614 1-4 NB = 1812.9841 1-4 EEL = 24358.5845 VDWAALS = 52456.9752 EELEC = -485443.9359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 333286.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318040.4719 EKtot = 78152.3412 EPtot = -396192.8131 BOND = 1409.1148 ANGLE = 3740.5944 DIHED = 5386.6680 1-4 NB = 1788.1223 1-4 EEL = 24365.0936 VDWAALS = 52946.4895 EELEC = -485828.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 333287.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318042.0706 EKtot = 78272.3142 EPtot = -396314.3848 BOND = 1388.0192 ANGLE = 3680.2922 DIHED = 5386.2777 1-4 NB = 1813.6735 1-4 EEL = 24377.9949 VDWAALS = 52147.7145 EELEC = -485108.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 333288.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318041.8814 EKtot = 78076.9531 EPtot = -396118.8344 BOND = 1439.1454 ANGLE = 3640.5168 DIHED = 5418.7417 1-4 NB = 1792.6851 1-4 EEL = 24308.7552 VDWAALS = 52242.6883 EELEC = -484961.3670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 333289.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318039.9409 EKtot = 77964.3775 EPtot = -396004.3184 BOND = 1418.6763 ANGLE = 3701.9812 DIHED = 5402.1259 1-4 NB = 1784.3656 1-4 EEL = 24289.6443 VDWAALS = 52061.9928 EELEC = -484663.1045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 333290.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318040.7564 EKtot = 78119.1056 EPtot = -396159.8620 BOND = 1396.7895 ANGLE = 3680.0996 DIHED = 5330.7222 1-4 NB = 1787.2135 1-4 EEL = 24279.7643 VDWAALS = 52344.8428 EELEC = -484979.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 333291.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318040.2629 EKtot = 78131.3850 EPtot = -396171.6479 BOND = 1415.0485 ANGLE = 3702.3274 DIHED = 5341.1559 1-4 NB = 1793.3437 1-4 EEL = 24316.7819 VDWAALS = 52523.4893 EELEC = -485263.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 333292.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318040.5801 EKtot = 78227.2008 EPtot = -396267.7809 BOND = 1409.2566 ANGLE = 3716.2832 DIHED = 5380.0819 1-4 NB = 1780.2172 1-4 EEL = 24297.5429 VDWAALS = 52455.2005 EELEC = -485306.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 333293.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318042.3986 EKtot = 78205.1356 EPtot = -396247.5342 BOND = 1388.6111 ANGLE = 3650.4988 DIHED = 5422.0734 1-4 NB = 1818.2837 1-4 EEL = 24383.9325 VDWAALS = 52818.8373 EELEC = -485729.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 333294.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318041.4712 EKtot = 78437.7422 EPtot = -396479.2133 BOND = 1366.5655 ANGLE = 3663.1205 DIHED = 5357.4679 1-4 NB = 1811.4507 1-4 EEL = 24299.2409 VDWAALS = 53247.4555 EELEC = -486224.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 333295.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318040.1976 EKtot = 78123.4786 EPtot = -396163.6762 BOND = 1404.2829 ANGLE = 3704.7786 DIHED = 5334.6586 1-4 NB = 1823.0113 1-4 EEL = 24315.4367 VDWAALS = 52548.9046 EELEC = -485294.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 333296.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318039.9159 EKtot = 78221.0521 EPtot = -396260.9680 BOND = 1409.5804 ANGLE = 3658.4907 DIHED = 5411.2607 1-4 NB = 1785.9647 1-4 EEL = 24230.0237 VDWAALS = 52343.5667 EELEC = -485099.8550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 333297.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318041.2039 EKtot = 77950.7595 EPtot = -395991.9634 BOND = 1386.7500 ANGLE = 3676.4820 DIHED = 5404.5198 1-4 NB = 1800.5810 1-4 EEL = 24327.2734 VDWAALS = 52421.2855 EELEC = -485008.8551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 333298.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318040.2012 EKtot = 77944.5305 EPtot = -395984.7317 BOND = 1391.8141 ANGLE = 3776.9893 DIHED = 5386.7659 1-4 NB = 1777.1944 1-4 EEL = 24286.7024 VDWAALS = 52285.2701 EELEC = -484889.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 333299.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318042.1176 EKtot = 78301.7991 EPtot = -396343.9167 BOND = 1394.0468 ANGLE = 3647.0214 DIHED = 5392.6651 1-4 NB = 1778.0318 1-4 EEL = 24328.9195 VDWAALS = 53230.7293 EELEC = -486115.3305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 333300.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318039.8905 EKtot = 78213.1447 EPtot = -396253.0352 BOND = 1396.9569 ANGLE = 3720.3225 DIHED = 5365.3893 1-4 NB = 1779.3797 1-4 EEL = 24278.8681 VDWAALS = 52305.9619 EELEC = -485099.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 333301.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318041.2883 EKtot = 78515.4127 EPtot = -396556.7010 BOND = 1420.6653 ANGLE = 3606.8273 DIHED = 5378.9184 1-4 NB = 1810.3023 1-4 EEL = 24356.6829 VDWAALS = 52239.4648 EELEC = -485369.5621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 333302.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318040.6700 EKtot = 78204.4333 EPtot = -396245.1034 BOND = 1360.9984 ANGLE = 3677.3953 DIHED = 5397.5888 1-4 NB = 1769.1033 1-4 EEL = 24328.5577 VDWAALS = 52196.4293 EELEC = -484975.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 333303.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318041.5729 EKtot = 78049.0718 EPtot = -396090.6447 BOND = 1362.3785 ANGLE = 3684.5651 DIHED = 5363.9049 1-4 NB = 1814.7829 1-4 EEL = 24312.2274 VDWAALS = 52203.7474 EELEC = -484832.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7446E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 333304.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318040.4751 EKtot = 77901.4967 EPtot = -395941.9718 BOND = 1377.6787 ANGLE = 3627.6349 DIHED = 5394.3392 1-4 NB = 1806.4367 1-4 EEL = 24349.8190 VDWAALS = 52542.1973 EELEC = -485040.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 333305.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318041.1552 EKtot = 78371.3478 EPtot = -396412.5030 BOND = 1375.9666 ANGLE = 3659.2486 DIHED = 5362.1066 1-4 NB = 1808.3431 1-4 EEL = 24307.0717 VDWAALS = 52279.4776 EELEC = -485204.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 333306.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318040.6222 EKtot = 78155.0061 EPtot = -396195.6283 BOND = 1381.7970 ANGLE = 3692.3274 DIHED = 5410.9136 1-4 NB = 1797.9878 1-4 EEL = 24215.8326 VDWAALS = 52435.2289 EELEC = -485129.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 333307.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318040.2231 EKtot = 78446.5586 EPtot = -396486.7817 BOND = 1407.0358 ANGLE = 3751.0171 DIHED = 5396.5434 1-4 NB = 1816.1652 1-4 EEL = 24258.7303 VDWAALS = 52426.6020 EELEC = -485542.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 333308.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318041.9338 EKtot = 78321.5160 EPtot = -396363.4499 BOND = 1407.9621 ANGLE = 3822.0732 DIHED = 5402.5921 1-4 NB = 1784.6637 1-4 EEL = 24314.1322 VDWAALS = 52335.7801 EELEC = -485430.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 333309.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318042.1473 EKtot = 78211.3315 EPtot = -396253.4788 BOND = 1409.3056 ANGLE = 3741.0039 DIHED = 5445.1328 1-4 NB = 1777.5922 1-4 EEL = 24231.0517 VDWAALS = 52452.1500 EELEC = -485309.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 333310.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318041.4828 EKtot = 78001.1414 EPtot = -396042.6242 BOND = 1389.4586 ANGLE = 3676.4589 DIHED = 5386.8647 1-4 NB = 1815.6488 1-4 EEL = 24328.1056 VDWAALS = 52718.7555 EELEC = -485357.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 333311.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318041.5265 EKtot = 78423.4132 EPtot = -396464.9397 BOND = 1396.7315 ANGLE = 3706.9154 DIHED = 5443.3363 1-4 NB = 1813.6920 1-4 EEL = 24375.0393 VDWAALS = 52431.0599 EELEC = -485631.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 333312.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318041.1551 EKtot = 78097.8981 EPtot = -396139.0532 BOND = 1384.5354 ANGLE = 3622.6562 DIHED = 5443.2113 1-4 NB = 1830.3135 1-4 EEL = 24352.2781 VDWAALS = 52923.0554 EELEC = -485695.1031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 333313.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318041.6049 EKtot = 78401.3497 EPtot = -396442.9546 BOND = 1397.4805 ANGLE = 3715.7127 DIHED = 5406.0778 1-4 NB = 1807.8435 1-4 EEL = 24343.2900 VDWAALS = 52820.2899 EELEC = -485933.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 333314.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318042.9483 EKtot = 78093.6369 EPtot = -396136.5852 BOND = 1428.1885 ANGLE = 3705.4565 DIHED = 5408.1834 1-4 NB = 1783.8697 1-4 EEL = 24263.2024 VDWAALS = 52398.5700 EELEC = -485124.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 333315.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318039.3490 EKtot = 77926.6455 EPtot = -395965.9945 BOND = 1423.8388 ANGLE = 3832.8282 DIHED = 5429.4926 1-4 NB = 1808.9541 1-4 EEL = 24297.3396 VDWAALS = 52371.0024 EELEC = -485129.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 333316.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318041.7868 EKtot = 78029.3774 EPtot = -396071.1642 BOND = 1419.6663 ANGLE = 3697.0929 DIHED = 5386.4867 1-4 NB = 1811.3397 1-4 EEL = 24393.2997 VDWAALS = 52717.4655 EELEC = -485496.5151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 333317.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318041.4175 EKtot = 78555.1219 EPtot = -396596.5394 BOND = 1416.4372 ANGLE = 3621.0271 DIHED = 5399.8014 1-4 NB = 1812.7061 1-4 EEL = 24315.5443 VDWAALS = 52292.7097 EELEC = -485454.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 333318.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318041.9264 EKtot = 78202.8147 EPtot = -396244.7411 BOND = 1477.8309 ANGLE = 3743.3312 DIHED = 5406.8129 1-4 NB = 1798.8971 1-4 EEL = 24267.6057 VDWAALS = 52653.7275 EELEC = -485592.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 333319.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318042.3939 EKtot = 78043.1221 EPtot = -396085.5161 BOND = 1471.5377 ANGLE = 3651.8288 DIHED = 5402.5645 1-4 NB = 1807.5901 1-4 EEL = 24340.7283 VDWAALS = 52826.0706 EELEC = -485585.8360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 333320.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318040.7756 EKtot = 78323.3208 EPtot = -396364.0963 BOND = 1431.1776 ANGLE = 3750.0048 DIHED = 5399.7818 1-4 NB = 1809.1792 1-4 EEL = 24264.6413 VDWAALS = 52489.7272 EELEC = -485508.6082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 333321.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318040.6177 EKtot = 78229.8640 EPtot = -396270.4817 BOND = 1440.1378 ANGLE = 3694.4670 DIHED = 5401.2642 1-4 NB = 1783.2530 1-4 EEL = 24318.0714 VDWAALS = 52599.7069 EELEC = -485507.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 333322.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318042.0888 EKtot = 78423.2484 EPtot = -396465.3372 BOND = 1441.7064 ANGLE = 3701.6539 DIHED = 5390.6988 1-4 NB = 1792.2417 1-4 EEL = 24354.1215 VDWAALS = 51989.5656 EELEC = -485135.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 333323.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318040.8072 EKtot = 78002.0494 EPtot = -396042.8566 BOND = 1454.8093 ANGLE = 3747.3578 DIHED = 5438.8372 1-4 NB = 1797.5067 1-4 EEL = 24388.3028 VDWAALS = 52587.8243 EELEC = -485457.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 333324.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318040.3332 EKtot = 78136.2754 EPtot = -396176.6086 BOND = 1447.8998 ANGLE = 3667.9894 DIHED = 5395.8410 1-4 NB = 1779.5289 1-4 EEL = 24309.2145 VDWAALS = 52709.7647 EELEC = -485486.8469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 333325.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318041.8182 EKtot = 78242.2305 EPtot = -396284.0487 BOND = 1402.3014 ANGLE = 3673.3451 DIHED = 5405.2705 1-4 NB = 1786.9113 1-4 EEL = 24325.3400 VDWAALS = 52774.2594 EELEC = -485651.4764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 333326.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -318042.2786 EKtot = 78625.7059 EPtot = -396667.9845 BOND = 1386.5928 ANGLE = 3700.2270 DIHED = 5385.4432 1-4 NB = 1822.5268 1-4 EEL = 24384.9693 VDWAALS = 52575.2174 EELEC = -485922.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 333327.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318040.5682 EKtot = 77958.2771 EPtot = -395998.8452 BOND = 1416.6749 ANGLE = 3657.1668 DIHED = 5490.0273 1-4 NB = 1813.7278 1-4 EEL = 24343.4148 VDWAALS = 52042.0808 EELEC = -484761.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 333328.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318040.2772 EKtot = 78521.8587 EPtot = -396562.1358 BOND = 1409.2297 ANGLE = 3652.5066 DIHED = 5402.0392 1-4 NB = 1801.4209 1-4 EEL = 24345.1459 VDWAALS = 52576.2135 EELEC = -485748.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 333329.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318041.3391 EKtot = 78247.8128 EPtot = -396289.1520 BOND = 1396.5583 ANGLE = 3709.2169 DIHED = 5438.2250 1-4 NB = 1807.1877 1-4 EEL = 24325.5491 VDWAALS = 52484.7460 EELEC = -485450.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 333330.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318039.9175 EKtot = 78102.1558 EPtot = -396142.0733 BOND = 1362.7815 ANGLE = 3681.5872 DIHED = 5436.2872 1-4 NB = 1833.6408 1-4 EEL = 24344.6390 VDWAALS = 52881.1349 EELEC = -485682.1440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 333331.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318042.0961 EKtot = 78542.5715 EPtot = -396584.6676 BOND = 1381.2055 ANGLE = 3756.7213 DIHED = 5409.5610 1-4 NB = 1791.4029 1-4 EEL = 24287.7418 VDWAALS = 52252.3730 EELEC = -485463.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8039E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 333332.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318040.1975 EKtot = 78300.0440 EPtot = -396340.2415 BOND = 1435.9468 ANGLE = 3661.6417 DIHED = 5402.5564 1-4 NB = 1789.2836 1-4 EEL = 24337.9816 VDWAALS = 52554.9622 EELEC = -485522.6139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 333333.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318039.6568 EKtot = 78027.0725 EPtot = -396066.7293 BOND = 1384.5093 ANGLE = 3761.6387 DIHED = 5419.0167 1-4 NB = 1790.4722 1-4 EEL = 24366.5952 VDWAALS = 52385.4410 EELEC = -485174.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 333334.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318040.0641 EKtot = 78187.6523 EPtot = -396227.7163 BOND = 1427.1961 ANGLE = 3705.4515 DIHED = 5433.9966 1-4 NB = 1794.9295 1-4 EEL = 24401.6825 VDWAALS = 52799.7009 EELEC = -485790.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 333335.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318038.3858 EKtot = 78113.6280 EPtot = -396152.0138 BOND = 1431.8805 ANGLE = 3690.8339 DIHED = 5371.0144 1-4 NB = 1844.9262 1-4 EEL = 24348.8614 VDWAALS = 52439.6072 EELEC = -485279.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 333336.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318040.9862 EKtot = 78267.1979 EPtot = -396308.1842 BOND = 1363.2413 ANGLE = 3734.5680 DIHED = 5431.8721 1-4 NB = 1810.5802 1-4 EEL = 24397.3119 VDWAALS = 52157.1993 EELEC = -485202.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 333337.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318041.6549 EKtot = 78357.0863 EPtot = -396398.7413 BOND = 1407.4058 ANGLE = 3720.7573 DIHED = 5409.6628 1-4 NB = 1817.6061 1-4 EEL = 24402.1382 VDWAALS = 52388.5747 EELEC = -485544.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 333338.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318040.8852 EKtot = 77853.2278 EPtot = -395894.1130 BOND = 1384.8666 ANGLE = 3708.1642 DIHED = 5443.2082 1-4 NB = 1763.0647 1-4 EEL = 24272.6885 VDWAALS = 52621.3642 EELEC = -485087.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 333339.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318041.5673 EKtot = 78159.8067 EPtot = -396201.3740 BOND = 1408.6831 ANGLE = 3607.3978 DIHED = 5425.7157 1-4 NB = 1783.3111 1-4 EEL = 24363.7178 VDWAALS = 52471.4030 EELEC = -485261.6024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 333340.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318042.5241 EKtot = 78052.9201 EPtot = -396095.4442 BOND = 1393.6274 ANGLE = 3608.3423 DIHED = 5421.9650 1-4 NB = 1806.6909 1-4 EEL = 24392.3793 VDWAALS = 52663.1695 EELEC = -485381.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 333341.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318040.6259 EKtot = 78091.6932 EPtot = -396132.3191 BOND = 1380.7436 ANGLE = 3601.6593 DIHED = 5373.1274 1-4 NB = 1802.7620 1-4 EEL = 24371.9911 VDWAALS = 52438.5846 EELEC = -485101.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 333342.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318040.5942 EKtot = 78089.2088 EPtot = -396129.8030 BOND = 1359.7480 ANGLE = 3656.5309 DIHED = 5435.5916 1-4 NB = 1787.9840 1-4 EEL = 24346.8516 VDWAALS = 52528.4553 EELEC = -485244.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 333343.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318040.7426 EKtot = 78333.4331 EPtot = -396374.1757 BOND = 1450.9640 ANGLE = 3742.1693 DIHED = 5428.5280 1-4 NB = 1788.8993 1-4 EEL = 24228.1323 VDWAALS = 52329.2320 EELEC = -485342.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 333344.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318041.8664 EKtot = 78320.4933 EPtot = -396362.3597 BOND = 1409.1636 ANGLE = 3650.6753 DIHED = 5410.2599 1-4 NB = 1772.2798 1-4 EEL = 24348.0246 VDWAALS = 52899.9897 EELEC = -485852.7526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 333345.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318040.3256 EKtot = 77933.2099 EPtot = -395973.5355 BOND = 1411.9166 ANGLE = 3673.0522 DIHED = 5432.2640 1-4 NB = 1774.3036 1-4 EEL = 24305.4968 VDWAALS = 52552.9271 EELEC = -485123.4958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7662E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 333346.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318040.8371 EKtot = 78327.7294 EPtot = -396368.5665 BOND = 1376.8190 ANGLE = 3567.8681 DIHED = 5374.8569 1-4 NB = 1801.9085 1-4 EEL = 24367.0466 VDWAALS = 52694.5639 EELEC = -485551.6295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 333347.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318040.7861 EKtot = 78276.7179 EPtot = -396317.5040 BOND = 1417.5579 ANGLE = 3652.2949 DIHED = 5394.4588 1-4 NB = 1804.6111 1-4 EEL = 24300.9895 VDWAALS = 52944.6739 EELEC = -485832.0902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 333348.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318039.2337 EKtot = 77849.8917 EPtot = -395889.1255 BOND = 1378.9728 ANGLE = 3706.8876 DIHED = 5371.0359 1-4 NB = 1814.3754 1-4 EEL = 24346.4980 VDWAALS = 51990.6785 EELEC = -484497.5736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 333349.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318040.7302 EKtot = 77988.9977 EPtot = -396029.7279 BOND = 1391.5700 ANGLE = 3639.0200 DIHED = 5396.9258 1-4 NB = 1790.4362 1-4 EEL = 24352.8680 VDWAALS = 52101.7967 EELEC = -484702.3447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 333350.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318040.8334 EKtot = 77852.4029 EPtot = -395893.2363 BOND = 1404.4213 ANGLE = 3709.2907 DIHED = 5409.0125 1-4 NB = 1793.6007 1-4 EEL = 24325.8347 VDWAALS = 52643.9357 EELEC = -485179.3319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 333351.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -318042.0652 EKtot = 78657.8526 EPtot = -396699.9178 BOND = 1396.6357 ANGLE = 3596.0036 DIHED = 5393.7275 1-4 NB = 1799.5436 1-4 EEL = 24313.7356 VDWAALS = 52674.2737 EELEC = -485873.8375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 333352.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318040.0333 EKtot = 77977.6968 EPtot = -396017.7301 BOND = 1403.8783 ANGLE = 3730.7012 DIHED = 5417.1866 1-4 NB = 1772.4681 1-4 EEL = 24355.5247 VDWAALS = 52522.3864 EELEC = -485219.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 333353.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318041.7341 EKtot = 78322.9685 EPtot = -396364.7026 BOND = 1385.2604 ANGLE = 3585.0445 DIHED = 5358.9078 1-4 NB = 1781.6636 1-4 EEL = 24365.5813 VDWAALS = 52578.4133 EELEC = -485419.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 333354.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318039.7039 EKtot = 77991.6417 EPtot = -396031.3456 BOND = 1356.6508 ANGLE = 3690.3299 DIHED = 5405.1033 1-4 NB = 1772.0142 1-4 EEL = 24393.4457 VDWAALS = 52180.2292 EELEC = -484829.1187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 333355.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318040.0974 EKtot = 78227.8884 EPtot = -396267.9858 BOND = 1365.4474 ANGLE = 3661.9797 DIHED = 5406.7861 1-4 NB = 1802.6411 1-4 EEL = 24329.7297 VDWAALS = 52491.5053 EELEC = -485326.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 333356.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318040.2161 EKtot = 77953.2510 EPtot = -395993.4671 BOND = 1374.8084 ANGLE = 3707.9363 DIHED = 5419.8808 1-4 NB = 1775.6495 1-4 EEL = 24344.5719 VDWAALS = 52341.6261 EELEC = -484957.9401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 333357.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318040.5181 EKtot = 78231.0710 EPtot = -396271.5892 BOND = 1328.7002 ANGLE = 3668.1603 DIHED = 5388.7852 1-4 NB = 1775.1069 1-4 EEL = 24307.2537 VDWAALS = 52089.9245 EELEC = -484829.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 333358.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318039.5678 EKtot = 78155.6109 EPtot = -396195.1787 BOND = 1379.5704 ANGLE = 3632.3069 DIHED = 5407.7365 1-4 NB = 1785.9269 1-4 EEL = 24282.9539 VDWAALS = 52694.8882 EELEC = -485378.5616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 333359.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318040.3541 EKtot = 77978.9425 EPtot = -396019.2967 BOND = 1417.8254 ANGLE = 3637.9116 DIHED = 5417.6438 1-4 NB = 1784.4811 1-4 EEL = 24295.7729 VDWAALS = 52336.6044 EELEC = -484909.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 333360.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318041.7764 EKtot = 78273.9193 EPtot = -396315.6957 BOND = 1345.2694 ANGLE = 3706.7004 DIHED = 5406.7190 1-4 NB = 1798.7313 1-4 EEL = 24279.5989 VDWAALS = 52931.2418 EELEC = -485783.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 333361.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318038.6104 EKtot = 78140.0742 EPtot = -396178.6845 BOND = 1383.4965 ANGLE = 3663.5832 DIHED = 5394.8727 1-4 NB = 1812.7823 1-4 EEL = 24340.5760 VDWAALS = 52520.2055 EELEC = -485294.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 333362.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318040.1957 EKtot = 78408.5210 EPtot = -396448.7167 BOND = 1411.7212 ANGLE = 3629.7593 DIHED = 5410.2113 1-4 NB = 1795.0492 1-4 EEL = 24364.9758 VDWAALS = 52330.9710 EELEC = -485391.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 333363.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318040.8033 EKtot = 78171.2149 EPtot = -396212.0182 BOND = 1360.3819 ANGLE = 3656.9082 DIHED = 5430.8515 1-4 NB = 1818.6108 1-4 EEL = 24293.5612 VDWAALS = 52751.0972 EELEC = -485523.4290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 333364.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318040.8159 EKtot = 77883.0106 EPtot = -395923.8265 BOND = 1385.5487 ANGLE = 3675.3744 DIHED = 5422.1202 1-4 NB = 1792.4645 1-4 EEL = 24353.7252 VDWAALS = 52450.8248 EELEC = -485003.8843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 333365.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318041.0702 EKtot = 78131.0966 EPtot = -396172.1668 BOND = 1366.3797 ANGLE = 3603.9650 DIHED = 5388.7863 1-4 NB = 1803.9475 1-4 EEL = 24321.6952 VDWAALS = 52204.1007 EELEC = -484861.0412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 333366.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318041.4893 EKtot = 78013.8311 EPtot = -396055.3204 BOND = 1373.8362 ANGLE = 3730.1855 DIHED = 5376.9253 1-4 NB = 1780.4348 1-4 EEL = 24246.1994 VDWAALS = 52460.9720 EELEC = -485023.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 333367.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318040.8835 EKtot = 78004.6572 EPtot = -396045.5407 BOND = 1387.7045 ANGLE = 3647.2625 DIHED = 5413.3589 1-4 NB = 1788.8708 1-4 EEL = 24311.1764 VDWAALS = 52559.1212 EELEC = -485153.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 333368.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318039.7797 EKtot = 77725.6191 EPtot = -395765.3987 BOND = 1341.2891 ANGLE = 3704.7766 DIHED = 5403.5574 1-4 NB = 1803.5647 1-4 EEL = 24303.6884 VDWAALS = 51653.9450 EELEC = -483976.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 333369.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318040.4049 EKtot = 78388.7821 EPtot = -396429.1870 BOND = 1321.2105 ANGLE = 3624.6770 DIHED = 5410.6619 1-4 NB = 1819.6958 1-4 EEL = 24352.3963 VDWAALS = 52262.5458 EELEC = -485220.3744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 333370.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318040.9481 EKtot = 78231.7468 EPtot = -396272.6948 BOND = 1364.5796 ANGLE = 3702.5887 DIHED = 5370.6005 1-4 NB = 1789.0403 1-4 EEL = 24329.3667 VDWAALS = 52460.6996 EELEC = -485289.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 333371.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318040.5415 EKtot = 78185.5184 EPtot = -396226.0599 BOND = 1310.3917 ANGLE = 3641.4131 DIHED = 5380.1156 1-4 NB = 1809.4126 1-4 EEL = 24414.2265 VDWAALS = 52211.5825 EELEC = -484993.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6341E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 333372.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318042.0742 EKtot = 78185.8924 EPtot = -396227.9666 BOND = 1344.1506 ANGLE = 3621.2266 DIHED = 5382.7001 1-4 NB = 1808.8149 1-4 EEL = 24342.9571 VDWAALS = 52685.6947 EELEC = -485413.5106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 333373.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318041.8796 EKtot = 78223.7781 EPtot = -396265.6577 BOND = 1375.1837 ANGLE = 3647.3471 DIHED = 5387.4658 1-4 NB = 1800.9269 1-4 EEL = 24340.3651 VDWAALS = 52268.1460 EELEC = -485085.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 333374.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318039.8774 EKtot = 77951.3664 EPtot = -395991.2438 BOND = 1356.7158 ANGLE = 3662.8108 DIHED = 5390.8182 1-4 NB = 1759.0952 1-4 EEL = 24355.8335 VDWAALS = 52501.8627 EELEC = -485018.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 333375.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318040.9938 EKtot = 78157.9118 EPtot = -396198.9056 BOND = 1355.7923 ANGLE = 3618.9198 DIHED = 5407.8109 1-4 NB = 1803.2262 1-4 EEL = 24353.6763 VDWAALS = 52503.0950 EELEC = -485241.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 333376.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318041.2196 EKtot = 78220.3511 EPtot = -396261.5707 BOND = 1370.0365 ANGLE = 3638.6018 DIHED = 5403.9558 1-4 NB = 1801.8104 1-4 EEL = 24452.6002 VDWAALS = 52351.2093 EELEC = -485279.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 333377.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318040.0601 EKtot = 78369.1980 EPtot = -396409.2581 BOND = 1419.9310 ANGLE = 3719.5543 DIHED = 5429.5942 1-4 NB = 1761.4413 1-4 EEL = 24307.4449 VDWAALS = 52234.8244 EELEC = -485282.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 333378.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318041.0417 EKtot = 78102.7342 EPtot = -396143.7760 BOND = 1362.6627 ANGLE = 3579.9533 DIHED = 5378.5451 1-4 NB = 1802.1699 1-4 EEL = 24320.7889 VDWAALS = 52407.5768 EELEC = -484995.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 333379.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318042.4442 EKtot = 78028.4067 EPtot = -396070.8508 BOND = 1386.3465 ANGLE = 3673.5766 DIHED = 5402.3002 1-4 NB = 1788.2329 1-4 EEL = 24248.1443 VDWAALS = 52213.1808 EELEC = -484782.6321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 333380.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318040.0141 EKtot = 77955.1624 EPtot = -395995.1766 BOND = 1425.7589 ANGLE = 3678.6353 DIHED = 5427.5289 1-4 NB = 1788.2634 1-4 EEL = 24347.6518 VDWAALS = 52311.4063 EELEC = -484974.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 333381.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318040.7841 EKtot = 78301.4867 EPtot = -396342.2707 BOND = 1419.7996 ANGLE = 3658.9984 DIHED = 5375.4214 1-4 NB = 1771.1036 1-4 EEL = 24293.7887 VDWAALS = 52304.6711 EELEC = -485166.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 333382.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318038.9626 EKtot = 78099.9083 EPtot = -396138.8710 BOND = 1343.0301 ANGLE = 3711.9518 DIHED = 5396.1882 1-4 NB = 1815.2131 1-4 EEL = 24352.2738 VDWAALS = 52695.6656 EELEC = -485453.1936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 333383.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318039.6365 EKtot = 78024.1240 EPtot = -396063.7605 BOND = 1369.0210 ANGLE = 3766.9905 DIHED = 5367.2095 1-4 NB = 1790.3494 1-4 EEL = 24315.3675 VDWAALS = 52469.3320 EELEC = -485142.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 333384.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318042.1774 EKtot = 78064.5776 EPtot = -396106.7550 BOND = 1375.3032 ANGLE = 3692.0832 DIHED = 5399.8670 1-4 NB = 1812.4673 1-4 EEL = 24343.5399 VDWAALS = 52468.8309 EELEC = -485198.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 333385.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318041.4252 EKtot = 78265.9779 EPtot = -396307.4030 BOND = 1325.5621 ANGLE = 3638.6275 DIHED = 5374.7248 1-4 NB = 1796.4400 1-4 EEL = 24384.6155 VDWAALS = 52314.8614 EELEC = -485142.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 333386.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318039.2155 EKtot = 78166.8435 EPtot = -396206.0589 BOND = 1406.9241 ANGLE = 3694.8433 DIHED = 5409.7276 1-4 NB = 1808.5164 1-4 EEL = 24309.9944 VDWAALS = 52918.3195 EELEC = -485754.3842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5537E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 333387.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318039.5931 EKtot = 78010.5294 EPtot = -396050.1225 BOND = 1380.4710 ANGLE = 3636.3390 DIHED = 5409.3898 1-4 NB = 1810.1355 1-4 EEL = 24341.3351 VDWAALS = 52331.7300 EELEC = -484959.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 333388.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318040.3434 EKtot = 78082.6320 EPtot = -396122.9754 BOND = 1400.1837 ANGLE = 3712.2005 DIHED = 5416.3437 1-4 NB = 1794.5032 1-4 EEL = 24358.8006 VDWAALS = 52591.2949 EELEC = -485396.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 333389.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318039.6958 EKtot = 78158.2445 EPtot = -396197.9403 BOND = 1417.2009 ANGLE = 3723.6419 DIHED = 5440.6743 1-4 NB = 1788.8217 1-4 EEL = 24292.1021 VDWAALS = 52599.1195 EELEC = -485459.5007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 333390.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318040.6020 EKtot = 78135.6599 EPtot = -396176.2619 BOND = 1468.9117 ANGLE = 3675.3537 DIHED = 5405.8522 1-4 NB = 1768.9557 1-4 EEL = 24280.9603 VDWAALS = 52444.6200 EELEC = -485220.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 333391.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318039.9133 EKtot = 78080.1277 EPtot = -396120.0411 BOND = 1408.4221 ANGLE = 3725.6933 DIHED = 5392.6151 1-4 NB = 1801.6395 1-4 EEL = 24314.9826 VDWAALS = 51947.3294 EELEC = -484710.7231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 333392.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318041.5798 EKtot = 78014.8851 EPtot = -396056.4648 BOND = 1388.3681 ANGLE = 3779.7172 DIHED = 5424.5286 1-4 NB = 1808.9092 1-4 EEL = 24329.7273 VDWAALS = 52484.2412 EELEC = -485271.9565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 333393.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318041.8949 EKtot = 78400.2764 EPtot = -396442.1713 BOND = 1414.2602 ANGLE = 3651.5119 DIHED = 5354.6627 1-4 NB = 1825.4318 1-4 EEL = 24397.6627 VDWAALS = 52258.8024 EELEC = -485344.5029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 333394.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318041.6382 EKtot = 78392.1617 EPtot = -396433.7999 BOND = 1388.8175 ANGLE = 3684.7813 DIHED = 5379.3372 1-4 NB = 1776.6670 1-4 EEL = 24333.6792 VDWAALS = 52481.5151 EELEC = -485478.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 333395.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318040.8393 EKtot = 78233.3190 EPtot = -396274.1583 BOND = 1390.4303 ANGLE = 3689.9933 DIHED = 5456.5133 1-4 NB = 1757.9832 1-4 EEL = 24306.2394 VDWAALS = 52260.9280 EELEC = -485136.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 333396.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318040.1471 EKtot = 78117.1035 EPtot = -396157.2505 BOND = 1400.2109 ANGLE = 3623.9554 DIHED = 5393.7236 1-4 NB = 1793.6123 1-4 EEL = 24348.6102 VDWAALS = 52267.4504 EELEC = -484984.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 333397.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318039.3816 EKtot = 78129.5980 EPtot = -396168.9796 BOND = 1408.2419 ANGLE = 3687.5981 DIHED = 5369.1874 1-4 NB = 1789.9475 1-4 EEL = 24304.8787 VDWAALS = 52410.0534 EELEC = -485138.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 333398.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318039.2031 EKtot = 78237.0240 EPtot = -396276.2270 BOND = 1440.0613 ANGLE = 3662.7928 DIHED = 5416.5082 1-4 NB = 1828.1330 1-4 EEL = 24311.9147 VDWAALS = 52851.2137 EELEC = -485786.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 333399.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318039.0766 EKtot = 78145.1799 EPtot = -396184.2565 BOND = 1365.2835 ANGLE = 3688.3912 DIHED = 5380.2846 1-4 NB = 1794.8253 1-4 EEL = 24339.2506 VDWAALS = 52430.0250 EELEC = -485182.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 333400.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318040.8427 EKtot = 78278.5166 EPtot = -396319.3593 BOND = 1405.5700 ANGLE = 3628.7246 DIHED = 5383.3228 1-4 NB = 1791.6407 1-4 EEL = 24305.2237 VDWAALS = 52326.4543 EELEC = -485160.2954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 333401.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318041.0232 EKtot = 78101.7313 EPtot = -396142.7546 BOND = 1392.7052 ANGLE = 3668.8114 DIHED = 5415.5421 1-4 NB = 1798.7278 1-4 EEL = 24310.8557 VDWAALS = 52605.1511 EELEC = -485334.5478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 333402.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318041.1042 EKtot = 77974.7900 EPtot = -396015.8942 BOND = 1378.4980 ANGLE = 3666.4142 DIHED = 5459.6223 1-4 NB = 1804.3050 1-4 EEL = 24320.5139 VDWAALS = 52270.7540 EELEC = -484916.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 333403.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318040.1013 EKtot = 78093.0098 EPtot = -396133.1112 BOND = 1396.1811 ANGLE = 3721.4932 DIHED = 5376.7336 1-4 NB = 1788.9238 1-4 EEL = 24309.3688 VDWAALS = 52654.9839 EELEC = -485380.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 333404.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318041.1392 EKtot = 78382.0697 EPtot = -396423.2089 BOND = 1386.6566 ANGLE = 3608.1360 DIHED = 5382.2543 1-4 NB = 1795.8741 1-4 EEL = 24330.2787 VDWAALS = 52450.2615 EELEC = -485376.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 333405.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318040.6825 EKtot = 77979.4479 EPtot = -396020.1305 BOND = 1374.8218 ANGLE = 3697.7155 DIHED = 5396.4322 1-4 NB = 1810.0141 1-4 EEL = 24363.8440 VDWAALS = 52600.0849 EELEC = -485263.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 333406.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318039.7672 EKtot = 77957.7697 EPtot = -395997.5369 BOND = 1311.4150 ANGLE = 3627.4630 DIHED = 5403.7406 1-4 NB = 1794.4043 1-4 EEL = 24298.9702 VDWAALS = 52241.5694 EELEC = -484675.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 333407.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318041.3036 EKtot = 78144.3193 EPtot = -396185.6230 BOND = 1349.4673 ANGLE = 3647.6342 DIHED = 5367.7560 1-4 NB = 1798.0930 1-4 EEL = 24355.2092 VDWAALS = 52231.0075 EELEC = -484934.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 333408.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318041.6518 EKtot = 78187.7656 EPtot = -396229.4174 BOND = 1373.6140 ANGLE = 3696.9068 DIHED = 5331.6503 1-4 NB = 1771.1706 1-4 EEL = 24352.1857 VDWAALS = 52297.5999 EELEC = -485052.5447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 333409.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318041.1992 EKtot = 78178.0885 EPtot = -396219.2877 BOND = 1364.9625 ANGLE = 3727.1608 DIHED = 5398.8943 1-4 NB = 1786.0282 1-4 EEL = 24324.1720 VDWAALS = 52336.7155 EELEC = -485157.2211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 333410.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318039.4909 EKtot = 78137.2581 EPtot = -396176.7490 BOND = 1358.1041 ANGLE = 3761.4723 DIHED = 5373.3707 1-4 NB = 1816.5112 1-4 EEL = 24321.9647 VDWAALS = 52503.1767 EELEC = -485311.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 333411.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318039.0167 EKtot = 78195.2566 EPtot = -396234.2733 BOND = 1377.8905 ANGLE = 3686.8215 DIHED = 5388.3509 1-4 NB = 1810.2994 1-4 EEL = 24391.6772 VDWAALS = 52528.2934 EELEC = -485417.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 333412.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318039.5403 EKtot = 78016.9144 EPtot = -396056.4546 BOND = 1327.5097 ANGLE = 3716.3308 DIHED = 5412.8923 1-4 NB = 1813.7926 1-4 EEL = 24356.5831 VDWAALS = 52152.1054 EELEC = -484835.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6286E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 333413.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -318041.2138 EKtot = 78564.3375 EPtot = -396605.5513 BOND = 1338.1995 ANGLE = 3649.3217 DIHED = 5431.2081 1-4 NB = 1806.2925 1-4 EEL = 24363.8809 VDWAALS = 52367.7431 EELEC = -485562.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 333414.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318040.7713 EKtot = 77851.9311 EPtot = -395892.7024 BOND = 1406.0663 ANGLE = 3707.2218 DIHED = 5398.7139 1-4 NB = 1816.9570 1-4 EEL = 24332.4389 VDWAALS = 52231.1186 EELEC = -484785.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 333415.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318042.3887 EKtot = 78022.3319 EPtot = -396064.7206 BOND = 1405.2926 ANGLE = 3666.7894 DIHED = 5369.2477 1-4 NB = 1815.9864 1-4 EEL = 24374.9231 VDWAALS = 52053.7350 EELEC = -484750.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 333416.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318039.9442 EKtot = 78200.1614 EPtot = -396240.1056 BOND = 1404.5470 ANGLE = 3738.0959 DIHED = 5379.6150 1-4 NB = 1795.4195 1-4 EEL = 24329.0827 VDWAALS = 52229.9616 EELEC = -485116.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 333417.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318040.0450 EKtot = 78133.4319 EPtot = -396173.4769 BOND = 1432.0640 ANGLE = 3714.5274 DIHED = 5345.1605 1-4 NB = 1810.7232 1-4 EEL = 24357.0621 VDWAALS = 52860.5110 EELEC = -485693.5251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 333418.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318039.5644 EKtot = 78073.6299 EPtot = -396113.1943 BOND = 1379.9453 ANGLE = 3734.6930 DIHED = 5424.4067 1-4 NB = 1787.2867 1-4 EEL = 24361.3341 VDWAALS = 52699.0484 EELEC = -485499.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 333419.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318040.6315 EKtot = 78156.6814 EPtot = -396197.3129 BOND = 1389.6338 ANGLE = 3676.8468 DIHED = 5449.6844 1-4 NB = 1800.0545 1-4 EEL = 24339.3282 VDWAALS = 52378.6660 EELEC = -485231.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 333420.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318041.3389 EKtot = 78180.8715 EPtot = -396222.2103 BOND = 1406.1596 ANGLE = 3581.4288 DIHED = 5422.8103 1-4 NB = 1806.3338 1-4 EEL = 24343.6356 VDWAALS = 52501.2340 EELEC = -485283.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 333421.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318041.6640 EKtot = 78216.5495 EPtot = -396258.2135 BOND = 1338.2311 ANGLE = 3715.6627 DIHED = 5428.1376 1-4 NB = 1803.1226 1-4 EEL = 24346.3134 VDWAALS = 52995.1461 EELEC = -485884.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 333422.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318040.5368 EKtot = 77999.2660 EPtot = -396039.8027 BOND = 1368.4418 ANGLE = 3689.5751 DIHED = 5406.0777 1-4 NB = 1789.8175 1-4 EEL = 24336.6937 VDWAALS = 53024.4626 EELEC = -485654.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 333423.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318040.1722 EKtot = 78223.1586 EPtot = -396263.3307 BOND = 1399.5675 ANGLE = 3625.1738 DIHED = 5421.9909 1-4 NB = 1812.2616 1-4 EEL = 24411.3734 VDWAALS = 53141.8501 EELEC = -486075.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 333424.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318041.1265 EKtot = 78049.2445 EPtot = -396090.3710 BOND = 1365.9695 ANGLE = 3708.1381 DIHED = 5398.7189 1-4 NB = 1809.5052 1-4 EEL = 24379.4049 VDWAALS = 52245.8015 EELEC = -484997.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 333425.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318040.3355 EKtot = 78184.6197 EPtot = -396224.9552 BOND = 1399.0925 ANGLE = 3726.0032 DIHED = 5371.1573 1-4 NB = 1783.2281 1-4 EEL = 24345.7041 VDWAALS = 52809.4812 EELEC = -485659.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 333426.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318041.5719 EKtot = 78160.1630 EPtot = -396201.7349 BOND = 1323.2933 ANGLE = 3733.5434 DIHED = 5344.8844 1-4 NB = 1790.5894 1-4 EEL = 24356.7045 VDWAALS = 52705.2005 EELEC = -485455.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 333427.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318041.1617 EKtot = 77959.6313 EPtot = -396000.7931 BOND = 1352.3331 ANGLE = 3747.7988 DIHED = 5377.1270 1-4 NB = 1797.2848 1-4 EEL = 24377.0237 VDWAALS = 51944.6787 EELEC = -484597.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 333428.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318040.1422 EKtot = 78126.2827 EPtot = -396166.4249 BOND = 1395.5493 ANGLE = 3644.4182 DIHED = 5403.8372 1-4 NB = 1797.4870 1-4 EEL = 24366.4203 VDWAALS = 52311.8934 EELEC = -485086.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 333429.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318041.5128 EKtot = 78247.2596 EPtot = -396288.7724 BOND = 1360.3873 ANGLE = 3735.1277 DIHED = 5434.3845 1-4 NB = 1815.4669 1-4 EEL = 24393.8124 VDWAALS = 52773.4781 EELEC = -485801.4292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 333430.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318041.9013 EKtot = 78206.1754 EPtot = -396248.0767 BOND = 1343.7794 ANGLE = 3732.1139 DIHED = 5389.4771 1-4 NB = 1822.7507 1-4 EEL = 24363.9587 VDWAALS = 52499.7352 EELEC = -485399.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 333431.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318042.2817 EKtot = 77979.8872 EPtot = -396022.1689 BOND = 1362.9422 ANGLE = 3655.4585 DIHED = 5362.9998 1-4 NB = 1808.0658 1-4 EEL = 24432.7652 VDWAALS = 52936.0207 EELEC = -485580.4210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 333432.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318041.2887 EKtot = 78227.5748 EPtot = -396268.8635 BOND = 1430.3082 ANGLE = 3644.1379 DIHED = 5384.4097 1-4 NB = 1779.0529 1-4 EEL = 24323.5214 VDWAALS = 52191.8179 EELEC = -485022.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 333433.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318039.9982 EKtot = 78037.6824 EPtot = -396077.6805 BOND = 1413.7695 ANGLE = 3745.2333 DIHED = 5382.5120 1-4 NB = 1810.4029 1-4 EEL = 24316.5557 VDWAALS = 52421.7550 EELEC = -485167.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 333434.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318042.4575 EKtot = 78184.7719 EPtot = -396227.2293 BOND = 1381.1777 ANGLE = 3711.4417 DIHED = 5420.9851 1-4 NB = 1800.1069 1-4 EEL = 24372.0437 VDWAALS = 52309.3261 EELEC = -485222.3104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 333435.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318040.6679 EKtot = 77975.6597 EPtot = -396016.3276 BOND = 1391.2620 ANGLE = 3731.5156 DIHED = 5397.5732 1-4 NB = 1753.1725 1-4 EEL = 24295.6151 VDWAALS = 52075.3984 EELEC = -484660.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 333436.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318040.1017 EKtot = 78292.1863 EPtot = -396332.2880 BOND = 1424.1413 ANGLE = 3664.2700 DIHED = 5388.4078 1-4 NB = 1768.3335 1-4 EEL = 24356.8769 VDWAALS = 52494.0029 EELEC = -485428.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 333437.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318039.0455 EKtot = 78265.5186 EPtot = -396304.5641 BOND = 1418.4255 ANGLE = 3661.4532 DIHED = 5403.4374 1-4 NB = 1789.4285 1-4 EEL = 24339.1874 VDWAALS = 52176.7297 EELEC = -485093.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 333438.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318041.3595 EKtot = 78111.1798 EPtot = -396152.5393 BOND = 1390.1210 ANGLE = 3705.4170 DIHED = 5437.8808 1-4 NB = 1783.9388 1-4 EEL = 24309.3536 VDWAALS = 53045.3784 EELEC = -485824.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 333439.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318039.7860 EKtot = 77925.8931 EPtot = -395965.6790 BOND = 1377.8951 ANGLE = 3673.6517 DIHED = 5388.6341 1-4 NB = 1780.8329 1-4 EEL = 24408.4656 VDWAALS = 52435.1587 EELEC = -485030.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 333440.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318039.9575 EKtot = 78177.3416 EPtot = -396217.2991 BOND = 1420.6246 ANGLE = 3709.1664 DIHED = 5378.0591 1-4 NB = 1798.9252 1-4 EEL = 24363.3529 VDWAALS = 52333.7347 EELEC = -485221.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 333441.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318041.0057 EKtot = 78245.4474 EPtot = -396286.4531 BOND = 1383.4111 ANGLE = 3730.5648 DIHED = 5401.3021 1-4 NB = 1815.9749 1-4 EEL = 24361.3068 VDWAALS = 52323.9691 EELEC = -485302.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 333442.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318042.2741 EKtot = 78158.5593 EPtot = -396200.8334 BOND = 1338.3033 ANGLE = 3649.0634 DIHED = 5348.1943 1-4 NB = 1808.8459 1-4 EEL = 24411.3689 VDWAALS = 52212.7226 EELEC = -484969.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 333443.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318040.3943 EKtot = 78132.1906 EPtot = -396172.5849 BOND = 1353.8389 ANGLE = 3746.1976 DIHED = 5383.1418 1-4 NB = 1789.2345 1-4 EEL = 24351.6711 VDWAALS = 52370.4309 EELEC = -485167.0998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 333444.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318041.1394 EKtot = 78303.0384 EPtot = -396344.1778 BOND = 1420.6081 ANGLE = 3690.0109 DIHED = 5421.1367 1-4 NB = 1812.1943 1-4 EEL = 24418.7001 VDWAALS = 52337.7522 EELEC = -485444.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 333445.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318041.3415 EKtot = 78225.3845 EPtot = -396266.7260 BOND = 1386.6718 ANGLE = 3689.2966 DIHED = 5407.2532 1-4 NB = 1776.6490 1-4 EEL = 24304.5849 VDWAALS = 52130.3050 EELEC = -484961.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 333446.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.6583 EKtot = 78074.1746 EPtot = -396114.8330 BOND = 1389.9558 ANGLE = 3720.9132 DIHED = 5374.8799 1-4 NB = 1819.6445 1-4 EEL = 24371.7698 VDWAALS = 52447.8177 EELEC = -485239.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 333447.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318040.6598 EKtot = 78403.5085 EPtot = -396444.1683 BOND = 1428.7571 ANGLE = 3701.0030 DIHED = 5385.4964 1-4 NB = 1806.8702 1-4 EEL = 24333.9864 VDWAALS = 51864.1472 EELEC = -484964.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 333448.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -318042.3347 EKtot = 78598.8344 EPtot = -396641.1691 BOND = 1388.1741 ANGLE = 3671.1732 DIHED = 5372.5027 1-4 NB = 1772.7950 1-4 EEL = 24369.5124 VDWAALS = 52519.7712 EELEC = -485735.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 333449.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318040.4459 EKtot = 78450.8343 EPtot = -396491.2802 BOND = 1389.7349 ANGLE = 3669.0233 DIHED = 5378.2232 1-4 NB = 1796.5084 1-4 EEL = 24387.1512 VDWAALS = 52185.3256 EELEC = -485297.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 333450.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318040.3761 EKtot = 78112.0930 EPtot = -396152.4691 BOND = 1424.5603 ANGLE = 3704.1987 DIHED = 5374.6810 1-4 NB = 1785.1036 1-4 EEL = 24295.5832 VDWAALS = 52515.2793 EELEC = -485251.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 333451.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318041.3323 EKtot = 77868.6140 EPtot = -395909.9464 BOND = 1399.2159 ANGLE = 3640.3140 DIHED = 5367.6793 1-4 NB = 1818.5122 1-4 EEL = 24305.8291 VDWAALS = 51979.3222 EELEC = -484420.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 333452.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318042.0765 EKtot = 77930.7331 EPtot = -395972.8096 BOND = 1438.9635 ANGLE = 3663.1160 DIHED = 5378.8149 1-4 NB = 1811.2157 1-4 EEL = 24382.3026 VDWAALS = 51898.2487 EELEC = -484545.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 333453.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318040.0912 EKtot = 78119.9655 EPtot = -396160.0567 BOND = 1345.3095 ANGLE = 3757.2206 DIHED = 5423.8898 1-4 NB = 1774.1338 1-4 EEL = 24334.6753 VDWAALS = 52499.1379 EELEC = -485294.4236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 333454.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318039.5643 EKtot = 78019.3635 EPtot = -396058.9277 BOND = 1448.2299 ANGLE = 3729.8319 DIHED = 5397.3841 1-4 NB = 1796.3603 1-4 EEL = 24363.0970 VDWAALS = 52148.1401 EELEC = -484941.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 333455.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318041.7890 EKtot = 77956.5739 EPtot = -395998.3629 BOND = 1391.9753 ANGLE = 3742.5531 DIHED = 5369.3840 1-4 NB = 1804.3806 1-4 EEL = 24425.1372 VDWAALS = 51990.1427 EELEC = -484721.9358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 333456.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318041.2429 EKtot = 78338.6358 EPtot = -396379.8787 BOND = 1433.5089 ANGLE = 3679.6618 DIHED = 5435.9006 1-4 NB = 1809.7788 1-4 EEL = 24353.0760 VDWAALS = 52637.6681 EELEC = -485729.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 333457.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318040.9050 EKtot = 78071.9580 EPtot = -396112.8630 BOND = 1344.5502 ANGLE = 3705.0748 DIHED = 5387.9214 1-4 NB = 1787.4352 1-4 EEL = 24315.4441 VDWAALS = 52577.9034 EELEC = -485231.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 333458.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318039.3023 EKtot = 78156.3876 EPtot = -396195.6899 BOND = 1423.5081 ANGLE = 3669.8673 DIHED = 5396.6577 1-4 NB = 1788.6506 1-4 EEL = 24289.3910 VDWAALS = 52522.8270 EELEC = -485286.5914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 333459.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318041.0553 EKtot = 78166.3937 EPtot = -396207.4490 BOND = 1415.0389 ANGLE = 3658.9436 DIHED = 5351.1629 1-4 NB = 1786.1367 1-4 EEL = 24336.3354 VDWAALS = 52429.2466 EELEC = -485184.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 333460.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318040.1640 EKtot = 78454.2315 EPtot = -396494.3954 BOND = 1406.5239 ANGLE = 3756.7742 DIHED = 5400.7302 1-4 NB = 1770.8792 1-4 EEL = 24278.6938 VDWAALS = 52249.3807 EELEC = -485357.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 333461.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318041.6663 EKtot = 78303.7941 EPtot = -396345.4604 BOND = 1329.7631 ANGLE = 3730.0746 DIHED = 5430.9892 1-4 NB = 1780.5882 1-4 EEL = 24335.2302 VDWAALS = 52837.0578 EELEC = -485789.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 333462.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318041.1994 EKtot = 78132.8338 EPtot = -396174.0332 BOND = 1411.6863 ANGLE = 3704.1242 DIHED = 5437.5457 1-4 NB = 1780.3767 1-4 EEL = 24358.7789 VDWAALS = 52415.9796 EELEC = -485282.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 333463.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318040.1482 EKtot = 78041.0330 EPtot = -396081.1812 BOND = 1418.1382 ANGLE = 3794.0308 DIHED = 5394.0842 1-4 NB = 1823.4537 1-4 EEL = 24366.7666 VDWAALS = 52429.9129 EELEC = -485307.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 333464.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318040.9119 EKtot = 78392.5409 EPtot = -396433.4528 BOND = 1453.0381 ANGLE = 3687.6495 DIHED = 5391.2743 1-4 NB = 1799.1958 1-4 EEL = 24359.9568 VDWAALS = 52138.4655 EELEC = -485263.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 333465.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318041.3420 EKtot = 78169.8737 EPtot = -396211.2157 BOND = 1338.7720 ANGLE = 3733.7415 DIHED = 5410.8640 1-4 NB = 1793.6192 1-4 EEL = 24377.6774 VDWAALS = 52441.2403 EELEC = -485307.1301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 333466.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318041.2138 EKtot = 77995.9084 EPtot = -396037.1221 BOND = 1380.8592 ANGLE = 3697.1696 DIHED = 5399.2804 1-4 NB = 1813.4974 1-4 EEL = 24354.6900 VDWAALS = 51977.5687 EELEC = -484660.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 333467.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318040.7075 EKtot = 78323.5410 EPtot = -396364.2485 BOND = 1442.1145 ANGLE = 3741.9970 DIHED = 5415.4743 1-4 NB = 1809.4701 1-4 EEL = 24322.7435 VDWAALS = 52552.3781 EELEC = -485648.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 333468.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318040.7012 EKtot = 78054.9732 EPtot = -396095.6744 BOND = 1405.2223 ANGLE = 3721.9552 DIHED = 5405.3649 1-4 NB = 1803.0626 1-4 EEL = 24368.4888 VDWAALS = 52890.5570 EELEC = -485690.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 333469.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318041.7184 EKtot = 78047.0127 EPtot = -396088.7312 BOND = 1448.7107 ANGLE = 3669.6752 DIHED = 5378.3859 1-4 NB = 1794.4232 1-4 EEL = 24376.6685 VDWAALS = 52446.0392 EELEC = -485202.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 333470.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318039.7349 EKtot = 78058.3330 EPtot = -396098.0679 BOND = 1447.2910 ANGLE = 3658.4727 DIHED = 5372.9679 1-4 NB = 1786.2059 1-4 EEL = 24355.8973 VDWAALS = 52579.8802 EELEC = -485298.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 333471.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318040.0379 EKtot = 77975.2363 EPtot = -396015.2743 BOND = 1419.0794 ANGLE = 3706.0242 DIHED = 5409.1598 1-4 NB = 1819.5461 1-4 EEL = 24306.6106 VDWAALS = 52529.9034 EELEC = -485205.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 333472.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318041.9982 EKtot = 78108.1473 EPtot = -396150.1454 BOND = 1400.0340 ANGLE = 3721.5259 DIHED = 5424.1334 1-4 NB = 1788.6310 1-4 EEL = 24351.4911 VDWAALS = 51860.6121 EELEC = -484696.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 333473.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318040.4429 EKtot = 78017.8092 EPtot = -396058.2521 BOND = 1311.2273 ANGLE = 3756.0204 DIHED = 5421.8148 1-4 NB = 1784.2429 1-4 EEL = 24303.4024 VDWAALS = 52233.8596 EELEC = -484868.8195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 333474.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318040.2032 EKtot = 77933.0586 EPtot = -395973.2619 BOND = 1377.2462 ANGLE = 3637.1729 DIHED = 5405.8988 1-4 NB = 1798.8492 1-4 EEL = 24343.0430 VDWAALS = 52082.1724 EELEC = -484617.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 333475.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318039.7087 EKtot = 78059.9191 EPtot = -396099.6278 BOND = 1351.0663 ANGLE = 3706.3647 DIHED = 5367.6142 1-4 NB = 1831.2896 1-4 EEL = 24409.1927 VDWAALS = 52860.0749 EELEC = -485625.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 333476.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318039.7195 EKtot = 77971.0546 EPtot = -396010.7740 BOND = 1347.3639 ANGLE = 3668.1342 DIHED = 5420.9573 1-4 NB = 1799.4584 1-4 EEL = 24357.4374 VDWAALS = 52522.1788 EELEC = -485126.3041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 333477.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318039.7673 EKtot = 78096.2355 EPtot = -396136.0028 BOND = 1397.7147 ANGLE = 3740.9632 DIHED = 5413.0362 1-4 NB = 1772.1987 1-4 EEL = 24262.1090 VDWAALS = 52769.7310 EELEC = -485491.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 333478.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318038.4218 EKtot = 78085.9353 EPtot = -396124.3571 BOND = 1375.8608 ANGLE = 3691.4106 DIHED = 5405.4751 1-4 NB = 1808.8256 1-4 EEL = 24350.4054 VDWAALS = 52754.8506 EELEC = -485511.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 333479.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318040.7985 EKtot = 78349.0057 EPtot = -396389.8042 BOND = 1326.3249 ANGLE = 3705.3364 DIHED = 5409.4936 1-4 NB = 1804.0684 1-4 EEL = 24351.8397 VDWAALS = 52708.2253 EELEC = -485695.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 333480.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318039.6847 EKtot = 77997.2838 EPtot = -396036.9686 BOND = 1458.2845 ANGLE = 3669.6628 DIHED = 5401.1045 1-4 NB = 1755.7578 1-4 EEL = 24351.5004 VDWAALS = 51862.8975 EELEC = -484536.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 333481.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318039.6610 EKtot = 77873.8587 EPtot = -395913.5197 BOND = 1337.4091 ANGLE = 3719.6596 DIHED = 5387.6495 1-4 NB = 1815.6205 1-4 EEL = 24317.5574 VDWAALS = 52488.9967 EELEC = -484980.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 333482.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318040.4333 EKtot = 77870.1835 EPtot = -395910.6168 BOND = 1380.0463 ANGLE = 3633.1337 DIHED = 5393.1140 1-4 NB = 1805.7673 1-4 EEL = 24303.4423 VDWAALS = 52285.3053 EELEC = -484711.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 333483.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318042.5081 EKtot = 78346.1707 EPtot = -396388.6788 BOND = 1344.4798 ANGLE = 3680.9614 DIHED = 5393.9945 1-4 NB = 1786.9052 1-4 EEL = 24346.4758 VDWAALS = 52851.6928 EELEC = -485793.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 333484.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -318041.1346 EKtot = 78563.8638 EPtot = -396604.9985 BOND = 1378.2888 ANGLE = 3629.1762 DIHED = 5374.1111 1-4 NB = 1778.2178 1-4 EEL = 24392.7722 VDWAALS = 52713.9525 EELEC = -485871.5171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 333485.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318041.0184 EKtot = 78203.9331 EPtot = -396244.9515 BOND = 1390.1755 ANGLE = 3632.1080 DIHED = 5364.1814 1-4 NB = 1785.2399 1-4 EEL = 24340.8168 VDWAALS = 52235.2579 EELEC = -484992.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 333486.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318041.0811 EKtot = 78356.1075 EPtot = -396397.1885 BOND = 1365.0886 ANGLE = 3582.3312 DIHED = 5436.4199 1-4 NB = 1785.0141 1-4 EEL = 24358.4891 VDWAALS = 52394.8334 EELEC = -485319.3647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 333487.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318039.0599 EKtot = 78012.0961 EPtot = -396051.1560 BOND = 1360.6138 ANGLE = 3649.1410 DIHED = 5442.5457 1-4 NB = 1797.3854 1-4 EEL = 24345.7366 VDWAALS = 52617.7599 EELEC = -485264.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 333488.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318040.5344 EKtot = 77919.1552 EPtot = -395959.6897 BOND = 1369.2520 ANGLE = 3704.2552 DIHED = 5367.0075 1-4 NB = 1813.1939 1-4 EEL = 24351.9061 VDWAALS = 52281.9483 EELEC = -484847.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 333489.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318041.2433 EKtot = 78208.7275 EPtot = -396249.9708 BOND = 1364.1401 ANGLE = 3647.1278 DIHED = 5380.9054 1-4 NB = 1792.0571 1-4 EEL = 24376.3757 VDWAALS = 52276.0249 EELEC = -485086.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 333490.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318040.7411 EKtot = 78373.8269 EPtot = -396414.5679 BOND = 1367.3192 ANGLE = 3733.6787 DIHED = 5393.1870 1-4 NB = 1800.5888 1-4 EEL = 24412.6270 VDWAALS = 52394.8854 EELEC = -485516.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 333491.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318041.8213 EKtot = 78146.2874 EPtot = -396188.1087 BOND = 1360.8102 ANGLE = 3645.4878 DIHED = 5384.1689 1-4 NB = 1789.3129 1-4 EEL = 24409.0096 VDWAALS = 52191.7550 EELEC = -484968.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 333492.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318042.6601 EKtot = 78129.7089 EPtot = -396172.3690 BOND = 1394.4135 ANGLE = 3636.7028 DIHED = 5407.5715 1-4 NB = 1821.9027 1-4 EEL = 24380.6956 VDWAALS = 52761.7678 EELEC = -485575.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 333493.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318041.8981 EKtot = 78215.3787 EPtot = -396257.2768 BOND = 1369.5970 ANGLE = 3712.9063 DIHED = 5388.5747 1-4 NB = 1787.4902 1-4 EEL = 24389.0461 VDWAALS = 52490.2514 EELEC = -485395.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 333494.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318039.8709 EKtot = 78076.6570 EPtot = -396116.5278 BOND = 1392.3417 ANGLE = 3663.0642 DIHED = 5412.5951 1-4 NB = 1807.2930 1-4 EEL = 24366.3973 VDWAALS = 52508.0129 EELEC = -485266.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 333495.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318041.2508 EKtot = 78130.2392 EPtot = -396171.4899 BOND = 1335.8863 ANGLE = 3714.3270 DIHED = 5411.7966 1-4 NB = 1792.3375 1-4 EEL = 24375.9783 VDWAALS = 52302.6829 EELEC = -485104.4984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 333496.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318039.8657 EKtot = 78098.7090 EPtot = -396138.5748 BOND = 1441.8626 ANGLE = 3665.5276 DIHED = 5406.2982 1-4 NB = 1758.1901 1-4 EEL = 24373.9668 VDWAALS = 53073.0346 EELEC = -485857.4547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 333497.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318042.1475 EKtot = 78251.1994 EPtot = -396293.3469 BOND = 1408.2370 ANGLE = 3657.5029 DIHED = 5403.4667 1-4 NB = 1821.8048 1-4 EEL = 24373.3077 VDWAALS = 52741.2080 EELEC = -485698.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 333498.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318041.2663 EKtot = 78174.2382 EPtot = -396215.5046 BOND = 1391.6129 ANGLE = 3727.9031 DIHED = 5399.0190 1-4 NB = 1797.4295 1-4 EEL = 24331.0667 VDWAALS = 52233.9673 EELEC = -485096.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 333499.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318040.8148 EKtot = 77978.3174 EPtot = -396019.1322 BOND = 1440.7280 ANGLE = 3706.3979 DIHED = 5407.3261 1-4 NB = 1819.6745 1-4 EEL = 24330.6627 VDWAALS = 52309.7795 EELEC = -485033.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 333500.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318040.0564 EKtot = 78347.7180 EPtot = -396387.7744 BOND = 1384.0936 ANGLE = 3765.5096 DIHED = 5427.7005 1-4 NB = 1778.9146 1-4 EEL = 24383.4659 VDWAALS = 51724.4600 EELEC = -484851.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 333501.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318040.6069 EKtot = 78082.7801 EPtot = -396123.3869 BOND = 1397.3128 ANGLE = 3681.2745 DIHED = 5418.9717 1-4 NB = 1811.9534 1-4 EEL = 24399.8209 VDWAALS = 52518.2311 EELEC = -485350.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 333502.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318042.2025 EKtot = 78137.2681 EPtot = -396179.4706 BOND = 1382.4514 ANGLE = 3744.1411 DIHED = 5438.1574 1-4 NB = 1828.4118 1-4 EEL = 24416.0561 VDWAALS = 52569.7893 EELEC = -485558.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 333503.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318041.8368 EKtot = 77944.2602 EPtot = -395986.0971 BOND = 1404.5758 ANGLE = 3754.7871 DIHED = 5392.2346 1-4 NB = 1779.7666 1-4 EEL = 24320.1825 VDWAALS = 52310.9438 EELEC = -484948.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 333504.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318041.1149 EKtot = 78011.0778 EPtot = -396052.1927 BOND = 1424.0424 ANGLE = 3717.0850 DIHED = 5454.7120 1-4 NB = 1808.6763 1-4 EEL = 24353.5095 VDWAALS = 52298.2358 EELEC = -485108.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 333505.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318041.4434 EKtot = 78328.2330 EPtot = -396369.6764 BOND = 1431.4007 ANGLE = 3695.3870 DIHED = 5419.9413 1-4 NB = 1777.6263 1-4 EEL = 24357.0912 VDWAALS = 52487.3329 EELEC = -485538.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 333506.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318039.9316 EKtot = 78147.4266 EPtot = -396187.3582 BOND = 1402.7040 ANGLE = 3706.1474 DIHED = 5349.2692 1-4 NB = 1799.4177 1-4 EEL = 24468.2342 VDWAALS = 52652.5552 EELEC = -485565.6860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 333507.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318040.2988 EKtot = 77990.6919 EPtot = -396030.9907 BOND = 1395.7348 ANGLE = 3729.1590 DIHED = 5339.4838 1-4 NB = 1811.4723 1-4 EEL = 24420.0454 VDWAALS = 52092.4021 EELEC = -484819.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 333508.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318040.9266 EKtot = 77841.9557 EPtot = -395882.8823 BOND = 1379.4547 ANGLE = 3719.6680 DIHED = 5417.9754 1-4 NB = 1799.8056 1-4 EEL = 24370.6859 VDWAALS = 52243.2239 EELEC = -484813.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 333509.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318041.1274 EKtot = 78300.1828 EPtot = -396341.3102 BOND = 1386.4652 ANGLE = 3756.0131 DIHED = 5435.8085 1-4 NB = 1825.2526 1-4 EEL = 24437.0999 VDWAALS = 52928.7464 EELEC = -486110.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 333510.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318041.3415 EKtot = 78424.3824 EPtot = -396465.7240 BOND = 1439.2959 ANGLE = 3718.3818 DIHED = 5426.6753 1-4 NB = 1808.1896 1-4 EEL = 24403.4347 VDWAALS = 52638.7971 EELEC = -485900.4984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 333511.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318039.7208 EKtot = 78054.6193 EPtot = -396094.3402 BOND = 1436.2003 ANGLE = 3766.4026 DIHED = 5368.4309 1-4 NB = 1770.5979 1-4 EEL = 24285.1729 VDWAALS = 52762.6399 EELEC = -485483.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 333512.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318040.8838 EKtot = 78162.9288 EPtot = -396203.8127 BOND = 1440.4714 ANGLE = 3643.9591 DIHED = 5426.1934 1-4 NB = 1791.4512 1-4 EEL = 24388.9544 VDWAALS = 52045.9158 EELEC = -484940.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 333513.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318039.5303 EKtot = 78102.7630 EPtot = -396142.2933 BOND = 1427.5412 ANGLE = 3686.9799 DIHED = 5422.1271 1-4 NB = 1806.0758 1-4 EEL = 24334.9341 VDWAALS = 52774.8886 EELEC = -485594.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 333514.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318040.2822 EKtot = 78192.4546 EPtot = -396232.7368 BOND = 1402.6512 ANGLE = 3724.5857 DIHED = 5427.3679 1-4 NB = 1786.6794 1-4 EEL = 24347.7561 VDWAALS = 52440.3334 EELEC = -485362.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 333515.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318040.0840 EKtot = 78467.7828 EPtot = -396507.8669 BOND = 1393.8202 ANGLE = 3616.4731 DIHED = 5399.1229 1-4 NB = 1795.4950 1-4 EEL = 24348.2306 VDWAALS = 53099.0180 EELEC = -486160.0265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 333516.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318039.1732 EKtot = 78087.7689 EPtot = -396126.9422 BOND = 1388.0619 ANGLE = 3716.8337 DIHED = 5356.8284 1-4 NB = 1799.9274 1-4 EEL = 24326.5054 VDWAALS = 52278.9601 EELEC = -484994.0593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 333517.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318040.6488 EKtot = 78221.5299 EPtot = -396262.1787 BOND = 1378.4099 ANGLE = 3665.0029 DIHED = 5373.9808 1-4 NB = 1790.3016 1-4 EEL = 24457.4986 VDWAALS = 52509.7222 EELEC = -485437.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 333518.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318039.7975 EKtot = 78194.7385 EPtot = -396234.5359 BOND = 1351.0472 ANGLE = 3756.8402 DIHED = 5397.0222 1-4 NB = 1778.1352 1-4 EEL = 24351.4678 VDWAALS = 51682.6403 EELEC = -484551.6887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 333519.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318039.7485 EKtot = 78052.9629 EPtot = -396092.7114 BOND = 1386.8632 ANGLE = 3729.3875 DIHED = 5395.6574 1-4 NB = 1809.9582 1-4 EEL = 24410.0222 VDWAALS = 52129.5053 EELEC = -484954.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6874E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 333520.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318041.5622 EKtot = 78058.9096 EPtot = -396100.4718 BOND = 1314.5439 ANGLE = 3681.6932 DIHED = 5391.7852 1-4 NB = 1798.5685 1-4 EEL = 24364.1144 VDWAALS = 52045.3320 EELEC = -484696.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 333521.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318040.1679 EKtot = 78276.9166 EPtot = -396317.0845 BOND = 1332.9195 ANGLE = 3725.8530 DIHED = 5371.0668 1-4 NB = 1841.1389 1-4 EEL = 24452.2324 VDWAALS = 52350.3397 EELEC = -485390.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 333522.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318040.4388 EKtot = 78021.4042 EPtot = -396061.8430 BOND = 1354.5430 ANGLE = 3705.8251 DIHED = 5406.4501 1-4 NB = 1793.9877 1-4 EEL = 24387.3795 VDWAALS = 52175.4499 EELEC = -484885.4782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 333523.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318042.5762 EKtot = 78037.6453 EPtot = -396080.2215 BOND = 1363.7988 ANGLE = 3743.6288 DIHED = 5409.8244 1-4 NB = 1785.3956 1-4 EEL = 24402.6772 VDWAALS = 52085.7557 EELEC = -484871.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 333524.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318040.3575 EKtot = 78061.1272 EPtot = -396101.4847 BOND = 1432.9948 ANGLE = 3688.0000 DIHED = 5356.1689 1-4 NB = 1782.3081 1-4 EEL = 24424.3471 VDWAALS = 52656.4755 EELEC = -485441.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 333525.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318041.0939 EKtot = 78091.7706 EPtot = -396132.8644 BOND = 1368.9993 ANGLE = 3711.8848 DIHED = 5385.9375 1-4 NB = 1799.4227 1-4 EEL = 24426.7839 VDWAALS = 52506.5777 EELEC = -485332.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 333526.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318040.0101 EKtot = 78240.7597 EPtot = -396280.7697 BOND = 1414.2396 ANGLE = 3718.1410 DIHED = 5410.6466 1-4 NB = 1808.6056 1-4 EEL = 24365.0962 VDWAALS = 53190.8006 EELEC = -486188.2993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 333527.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318041.6002 EKtot = 78492.0696 EPtot = -396533.6699 BOND = 1415.6800 ANGLE = 3624.7373 DIHED = 5405.1458 1-4 NB = 1795.9283 1-4 EEL = 24388.7411 VDWAALS = 51834.7520 EELEC = -484998.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 333528.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318040.4573 EKtot = 78273.3913 EPtot = -396313.8486 BOND = 1379.0303 ANGLE = 3725.6558 DIHED = 5420.4587 1-4 NB = 1831.4789 1-4 EEL = 24372.0182 VDWAALS = 52688.5888 EELEC = -485731.0792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 333529.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318041.2287 EKtot = 77957.9988 EPtot = -395999.2276 BOND = 1414.9043 ANGLE = 3681.5446 DIHED = 5434.8689 1-4 NB = 1788.7537 1-4 EEL = 24282.7681 VDWAALS = 52954.8699 EELEC = -485556.9371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 333530.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318039.1932 EKtot = 77920.8041 EPtot = -395959.9974 BOND = 1406.0425 ANGLE = 3685.8323 DIHED = 5407.6202 1-4 NB = 1769.7741 1-4 EEL = 24339.6606 VDWAALS = 52447.3219 EELEC = -485016.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 333531.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318040.7466 EKtot = 78331.5895 EPtot = -396372.3361 BOND = 1395.8931 ANGLE = 3598.2472 DIHED = 5391.2423 1-4 NB = 1789.3063 1-4 EEL = 24388.5253 VDWAALS = 51958.3620 EELEC = -484893.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 333532.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318038.6972 EKtot = 78077.3877 EPtot = -396116.0849 BOND = 1391.1988 ANGLE = 3765.7174 DIHED = 5414.0963 1-4 NB = 1792.4283 1-4 EEL = 24285.7712 VDWAALS = 52755.9133 EELEC = -485521.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 333533.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318041.1385 EKtot = 78301.4421 EPtot = -396342.5806 BOND = 1421.0930 ANGLE = 3692.0168 DIHED = 5352.8341 1-4 NB = 1789.4026 1-4 EEL = 24379.1657 VDWAALS = 52428.6011 EELEC = -485405.6938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 333534.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318040.3391 EKtot = 78211.4816 EPtot = -396251.8207 BOND = 1393.4401 ANGLE = 3701.6375 DIHED = 5412.1105 1-4 NB = 1790.2658 1-4 EEL = 24339.1796 VDWAALS = 52687.8623 EELEC = -485576.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 333535.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318040.8292 EKtot = 78094.4734 EPtot = -396135.3026 BOND = 1404.0730 ANGLE = 3691.7920 DIHED = 5402.9861 1-4 NB = 1800.7332 1-4 EEL = 24374.9283 VDWAALS = 52391.9086 EELEC = -485201.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 333536.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318041.3519 EKtot = 78260.4306 EPtot = -396301.7825 BOND = 1361.6631 ANGLE = 3703.9413 DIHED = 5358.6757 1-4 NB = 1775.6191 1-4 EEL = 24357.4135 VDWAALS = 52179.8925 EELEC = -485038.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 333537.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318042.1125 EKtot = 78240.8920 EPtot = -396283.0045 BOND = 1412.0841 ANGLE = 3703.1493 DIHED = 5421.4547 1-4 NB = 1803.7458 1-4 EEL = 24339.6294 VDWAALS = 51874.0813 EELEC = -484837.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 333538.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318043.1064 EKtot = 78422.3269 EPtot = -396465.4333 BOND = 1349.8275 ANGLE = 3647.8678 DIHED = 5407.2494 1-4 NB = 1799.8972 1-4 EEL = 24399.4301 VDWAALS = 52791.0706 EELEC = -485860.7759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 333539.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318040.3680 EKtot = 78060.4713 EPtot = -396100.8393 BOND = 1385.7992 ANGLE = 3721.9388 DIHED = 5359.0973 1-4 NB = 1834.7067 1-4 EEL = 24391.9069 VDWAALS = 52249.4482 EELEC = -485043.7365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 333540.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318042.0860 EKtot = 78037.5437 EPtot = -396079.6297 BOND = 1418.7692 ANGLE = 3676.7610 DIHED = 5406.7162 1-4 NB = 1809.4218 1-4 EEL = 24403.1502 VDWAALS = 52380.8659 EELEC = -485175.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 333541.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318040.1089 EKtot = 78104.2294 EPtot = -396144.3383 BOND = 1447.3134 ANGLE = 3723.4181 DIHED = 5431.4700 1-4 NB = 1761.9033 1-4 EEL = 24363.6736 VDWAALS = 52026.9073 EELEC = -484899.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 333542.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318041.5729 EKtot = 78116.6257 EPtot = -396158.1986 BOND = 1391.4014 ANGLE = 3669.3012 DIHED = 5360.9823 1-4 NB = 1811.2152 1-4 EEL = 24461.8539 VDWAALS = 51840.7322 EELEC = -484693.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 333543.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318041.0204 EKtot = 78267.4150 EPtot = -396308.4353 BOND = 1355.8492 ANGLE = 3682.1175 DIHED = 5397.8421 1-4 NB = 1803.9941 1-4 EEL = 24457.2569 VDWAALS = 51893.9096 EELEC = -484899.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 333544.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318042.4410 EKtot = 78351.4302 EPtot = -396393.8713 BOND = 1374.3626 ANGLE = 3593.8553 DIHED = 5416.0761 1-4 NB = 1783.5962 1-4 EEL = 24427.8052 VDWAALS = 53247.4875 EELEC = -486237.0542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 333545.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318039.5433 EKtot = 78079.0125 EPtot = -396118.5558 BOND = 1444.2658 ANGLE = 3686.8230 DIHED = 5402.2303 1-4 NB = 1805.2756 1-4 EEL = 24427.8131 VDWAALS = 52361.4517 EELEC = -485246.4153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 333546.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318042.2757 EKtot = 78419.6188 EPtot = -396461.8945 BOND = 1386.8838 ANGLE = 3693.1567 DIHED = 5394.9349 1-4 NB = 1815.4361 1-4 EEL = 24363.2743 VDWAALS = 52766.0984 EELEC = -485881.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 333547.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318041.6892 EKtot = 78474.3999 EPtot = -396516.0891 BOND = 1365.1107 ANGLE = 3744.7712 DIHED = 5409.5872 1-4 NB = 1797.8109 1-4 EEL = 24352.9083 VDWAALS = 52812.3122 EELEC = -485998.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 333548.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318040.6001 EKtot = 78120.5054 EPtot = -396161.1055 BOND = 1435.4439 ANGLE = 3653.7331 DIHED = 5396.8849 1-4 NB = 1772.2888 1-4 EEL = 24360.1168 VDWAALS = 52600.1112 EELEC = -485379.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 333549.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318041.0279 EKtot = 78212.6216 EPtot = -396253.6494 BOND = 1392.6052 ANGLE = 3747.0842 DIHED = 5402.7733 1-4 NB = 1788.9614 1-4 EEL = 24331.1431 VDWAALS = 52706.2442 EELEC = -485622.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 333550.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318041.3406 EKtot = 78055.6332 EPtot = -396096.9738 BOND = 1402.1863 ANGLE = 3611.4061 DIHED = 5420.0068 1-4 NB = 1809.1944 1-4 EEL = 24414.2110 VDWAALS = 51936.2653 EELEC = -484690.2437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 333551.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -318043.4407 EKtot = 78629.6575 EPtot = -396673.0982 BOND = 1418.8131 ANGLE = 3602.6070 DIHED = 5416.2578 1-4 NB = 1806.5082 1-4 EEL = 24369.0932 VDWAALS = 52818.3074 EELEC = -486104.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 333552.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318041.2801 EKtot = 78201.1965 EPtot = -396242.4767 BOND = 1364.9293 ANGLE = 3671.8209 DIHED = 5389.3456 1-4 NB = 1820.5972 1-4 EEL = 24427.1975 VDWAALS = 52525.5033 EELEC = -485441.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 333553.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318041.7617 EKtot = 78205.9382 EPtot = -396247.7000 BOND = 1375.1485 ANGLE = 3631.9518 DIHED = 5405.9402 1-4 NB = 1800.0253 1-4 EEL = 24387.6719 VDWAALS = 51928.1680 EELEC = -484776.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 333554.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318043.0646 EKtot = 78280.1380 EPtot = -396323.2026 BOND = 1397.5410 ANGLE = 3617.2913 DIHED = 5423.7366 1-4 NB = 1811.3800 1-4 EEL = 24468.3353 VDWAALS = 52006.6613 EELEC = -485048.1481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 333555.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318040.6229 EKtot = 78046.8383 EPtot = -396087.4612 BOND = 1365.6780 ANGLE = 3714.8595 DIHED = 5403.6095 1-4 NB = 1817.8534 1-4 EEL = 24448.1471 VDWAALS = 52880.0949 EELEC = -485717.7037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 333556.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318042.2877 EKtot = 78350.9259 EPtot = -396393.2136 BOND = 1362.9649 ANGLE = 3659.1217 DIHED = 5432.3550 1-4 NB = 1803.2863 1-4 EEL = 24341.3224 VDWAALS = 52598.2667 EELEC = -485590.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 333557.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318043.1798 EKtot = 78271.2520 EPtot = -396314.4318 BOND = 1409.5407 ANGLE = 3747.3553 DIHED = 5443.2412 1-4 NB = 1781.9034 1-4 EEL = 24404.3051 VDWAALS = 52765.7783 EELEC = -485866.5559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 333558.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318041.7231 EKtot = 78245.1183 EPtot = -396286.8414 BOND = 1385.4032 ANGLE = 3781.5454 DIHED = 5375.8491 1-4 NB = 1795.3745 1-4 EEL = 24382.1466 VDWAALS = 52319.5995 EELEC = -485326.7597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 333559.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318041.5028 EKtot = 78089.2054 EPtot = -396130.7081 BOND = 1407.4078 ANGLE = 3739.1174 DIHED = 5385.1312 1-4 NB = 1807.3848 1-4 EEL = 24388.4984 VDWAALS = 52473.6937 EELEC = -485331.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 333560.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318040.9591 EKtot = 77951.1816 EPtot = -395992.1407 BOND = 1374.5008 ANGLE = 3737.9360 DIHED = 5430.9040 1-4 NB = 1831.8040 1-4 EEL = 24423.2565 VDWAALS = 52521.0611 EELEC = -485311.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 333561.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318041.6543 EKtot = 78311.0956 EPtot = -396352.7498 BOND = 1383.7006 ANGLE = 3673.0446 DIHED = 5418.3904 1-4 NB = 1799.6525 1-4 EEL = 24414.4513 VDWAALS = 52571.4159 EELEC = -485613.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 333562.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318042.2148 EKtot = 78299.9147 EPtot = -396342.1295 BOND = 1433.0648 ANGLE = 3628.7024 DIHED = 5406.5123 1-4 NB = 1810.6432 1-4 EEL = 24386.9356 VDWAALS = 52334.4597 EELEC = -485342.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 333563.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318040.7638 EKtot = 78166.8557 EPtot = -396207.6194 BOND = 1401.6371 ANGLE = 3719.6360 DIHED = 5379.7816 1-4 NB = 1798.4918 1-4 EEL = 24354.0654 VDWAALS = 52449.0928 EELEC = -485310.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 333564.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318042.8010 EKtot = 77941.1877 EPtot = -395983.9887 BOND = 1358.5438 ANGLE = 3726.6260 DIHED = 5401.0154 1-4 NB = 1794.6610 1-4 EEL = 24415.7494 VDWAALS = 52357.0609 EELEC = -485037.6452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 333565.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318039.7689 EKtot = 77842.9000 EPtot = -395882.6689 BOND = 1392.9639 ANGLE = 3719.7473 DIHED = 5406.0268 1-4 NB = 1793.5747 1-4 EEL = 24436.4772 VDWAALS = 52317.5188 EELEC = -484948.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 333566.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318040.8474 EKtot = 77982.8339 EPtot = -396023.6813 BOND = 1408.1324 ANGLE = 3725.2253 DIHED = 5428.9756 1-4 NB = 1788.5982 1-4 EEL = 24402.0044 VDWAALS = 51978.1653 EELEC = -484754.7826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 333567.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318041.3686 EKtot = 78336.5733 EPtot = -396377.9419 BOND = 1423.2176 ANGLE = 3690.4775 DIHED = 5385.8960 1-4 NB = 1803.4719 1-4 EEL = 24309.5615 VDWAALS = 52543.7426 EELEC = -485534.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 333568.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318040.5702 EKtot = 77864.5582 EPtot = -395905.1283 BOND = 1396.8599 ANGLE = 3646.8373 DIHED = 5396.9218 1-4 NB = 1806.7268 1-4 EEL = 24416.7773 VDWAALS = 52376.3674 EELEC = -484945.6189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 333569.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -318041.2849 EKtot = 78621.4837 EPtot = -396662.7686 BOND = 1374.9206 ANGLE = 3703.8788 DIHED = 5409.9677 1-4 NB = 1783.6754 1-4 EEL = 24349.0458 VDWAALS = 52031.1790 EELEC = -485315.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 333570.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318039.6221 EKtot = 78203.0068 EPtot = -396242.6288 BOND = 1378.2936 ANGLE = 3661.6953 DIHED = 5421.1678 1-4 NB = 1830.8697 1-4 EEL = 24370.7971 VDWAALS = 52440.4909 EELEC = -485345.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 333571.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318039.7147 EKtot = 78083.1103 EPtot = -396122.8250 BOND = 1352.4747 ANGLE = 3675.6247 DIHED = 5408.2187 1-4 NB = 1808.7238 1-4 EEL = 24392.7740 VDWAALS = 52555.3882 EELEC = -485316.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 333572.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318040.6109 EKtot = 78356.3070 EPtot = -396396.9179 BOND = 1352.7817 ANGLE = 3708.5901 DIHED = 5314.7309 1-4 NB = 1805.6121 1-4 EEL = 24401.4712 VDWAALS = 52556.4792 EELEC = -485536.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 333573.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318041.4152 EKtot = 78136.5373 EPtot = -396177.9524 BOND = 1346.3336 ANGLE = 3687.2503 DIHED = 5420.2970 1-4 NB = 1789.5329 1-4 EEL = 24328.6723 VDWAALS = 52485.9271 EELEC = -485235.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 333574.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318040.9605 EKtot = 78283.1671 EPtot = -396324.1276 BOND = 1406.7477 ANGLE = 3733.1124 DIHED = 5413.3210 1-4 NB = 1784.7793 1-4 EEL = 24361.9933 VDWAALS = 52200.5778 EELEC = -485224.6591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 333575.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318042.8915 EKtot = 78315.9529 EPtot = -396358.8444 BOND = 1402.7464 ANGLE = 3695.4679 DIHED = 5435.5076 1-4 NB = 1809.3186 1-4 EEL = 24363.1002 VDWAALS = 52695.9403 EELEC = -485760.9255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 333576.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318041.1827 EKtot = 78086.0715 EPtot = -396127.2542 BOND = 1407.9566 ANGLE = 3642.4466 DIHED = 5359.9099 1-4 NB = 1804.4112 1-4 EEL = 24375.4428 VDWAALS = 52420.8804 EELEC = -485138.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 333577.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318042.0885 EKtot = 78129.6415 EPtot = -396171.7300 BOND = 1387.4771 ANGLE = 3623.7645 DIHED = 5393.6317 1-4 NB = 1768.7376 1-4 EEL = 24349.6886 VDWAALS = 51696.0031 EELEC = -484391.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 333578.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318041.1492 EKtot = 78017.9299 EPtot = -396059.0791 BOND = 1398.9463 ANGLE = 3708.0092 DIHED = 5372.8838 1-4 NB = 1798.0742 1-4 EEL = 24376.6527 VDWAALS = 52883.9038 EELEC = -485597.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 333579.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318041.6670 EKtot = 78261.9601 EPtot = -396303.6271 BOND = 1440.7575 ANGLE = 3725.1521 DIHED = 5401.6792 1-4 NB = 1792.8060 1-4 EEL = 24344.9290 VDWAALS = 52466.5817 EELEC = -485475.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 333580.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318041.9051 EKtot = 78030.1955 EPtot = -396072.1006 BOND = 1365.7926 ANGLE = 3746.2331 DIHED = 5379.0631 1-4 NB = 1797.2377 1-4 EEL = 24358.5609 VDWAALS = 52423.1845 EELEC = -485142.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 333581.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318041.2266 EKtot = 78031.0554 EPtot = -396072.2820 BOND = 1379.6785 ANGLE = 3645.6475 DIHED = 5388.9959 1-4 NB = 1799.0220 1-4 EEL = 24351.5190 VDWAALS = 52797.1481 EELEC = -485434.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 333582.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318041.6822 EKtot = 78004.6739 EPtot = -396046.3561 BOND = 1369.2143 ANGLE = 3653.3930 DIHED = 5385.1869 1-4 NB = 1813.1658 1-4 EEL = 24367.2014 VDWAALS = 52248.1643 EELEC = -484882.6818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 333583.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318040.9055 EKtot = 78528.6492 EPtot = -396569.5547 BOND = 1388.9431 ANGLE = 3658.8625 DIHED = 5408.0926 1-4 NB = 1801.2877 1-4 EEL = 24351.6707 VDWAALS = 52487.6641 EELEC = -485666.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 333584.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318041.6735 EKtot = 78108.2717 EPtot = -396149.9452 BOND = 1433.5017 ANGLE = 3653.4038 DIHED = 5453.2410 1-4 NB = 1780.8004 1-4 EEL = 24308.7193 VDWAALS = 52409.5244 EELEC = -485189.1359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 333585.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318042.7545 EKtot = 78145.5355 EPtot = -396188.2901 BOND = 1349.8124 ANGLE = 3732.8938 DIHED = 5424.8224 1-4 NB = 1766.5258 1-4 EEL = 24367.1271 VDWAALS = 52415.5392 EELEC = -485245.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 333586.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318041.5666 EKtot = 78159.7494 EPtot = -396201.3160 BOND = 1360.0511 ANGLE = 3691.9985 DIHED = 5443.4151 1-4 NB = 1792.0260 1-4 EEL = 24386.8364 VDWAALS = 52732.1349 EELEC = -485607.7781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 333587.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318039.2044 EKtot = 78224.8867 EPtot = -396264.0911 BOND = 1395.7032 ANGLE = 3696.6969 DIHED = 5442.4082 1-4 NB = 1784.1954 1-4 EEL = 24392.1508 VDWAALS = 52684.7851 EELEC = -485660.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 333588.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318039.4443 EKtot = 78026.3644 EPtot = -396065.8087 BOND = 1364.6561 ANGLE = 3722.0052 DIHED = 5408.0009 1-4 NB = 1816.8432 1-4 EEL = 24381.6343 VDWAALS = 52426.6796 EELEC = -485185.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 333589.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.3382 EKtot = 78073.0281 EPtot = -396113.3663 BOND = 1410.5986 ANGLE = 3668.2253 DIHED = 5386.7635 1-4 NB = 1754.3116 1-4 EEL = 24333.2296 VDWAALS = 52633.7290 EELEC = -485300.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 333590.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318040.3778 EKtot = 78226.1971 EPtot = -396266.5749 BOND = 1342.2602 ANGLE = 3712.6240 DIHED = 5392.6255 1-4 NB = 1810.9422 1-4 EEL = 24362.3296 VDWAALS = 52259.5168 EELEC = -485146.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 333591.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318041.9188 EKtot = 78088.6640 EPtot = -396130.5829 BOND = 1400.1118 ANGLE = 3597.4998 DIHED = 5404.7677 1-4 NB = 1762.5582 1-4 EEL = 24395.0853 VDWAALS = 53004.7829 EELEC = -485695.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 333592.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318041.9246 EKtot = 78157.4271 EPtot = -396199.3517 BOND = 1345.0761 ANGLE = 3702.8844 DIHED = 5378.6422 1-4 NB = 1790.5383 1-4 EEL = 24352.8678 VDWAALS = 52034.7173 EELEC = -484804.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 333593.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318040.1811 EKtot = 77914.3706 EPtot = -395954.5517 BOND = 1391.3913 ANGLE = 3644.9318 DIHED = 5368.7913 1-4 NB = 1795.0917 1-4 EEL = 24360.3816 VDWAALS = 52371.7715 EELEC = -484886.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 333594.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318039.6204 EKtot = 78015.6199 EPtot = -396055.2403 BOND = 1376.6166 ANGLE = 3653.3640 DIHED = 5374.6361 1-4 NB = 1771.9247 1-4 EEL = 24356.8218 VDWAALS = 52744.3544 EELEC = -485332.9578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 333595.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318040.2998 EKtot = 78232.0023 EPtot = -396272.3021 BOND = 1396.3837 ANGLE = 3654.7974 DIHED = 5384.9832 1-4 NB = 1822.6966 1-4 EEL = 24384.4734 VDWAALS = 52153.3597 EELEC = -485068.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 333596.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318042.1210 EKtot = 78277.7567 EPtot = -396319.8777 BOND = 1341.6102 ANGLE = 3680.4199 DIHED = 5388.0724 1-4 NB = 1775.6965 1-4 EEL = 24348.1609 VDWAALS = 52854.9706 EELEC = -485708.8081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 333597.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318040.7578 EKtot = 77990.6582 EPtot = -396031.4161 BOND = 1405.6367 ANGLE = 3617.0860 DIHED = 5415.9370 1-4 NB = 1816.5439 1-4 EEL = 24401.8070 VDWAALS = 52850.9810 EELEC = -485539.4078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 333598.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318041.6818 EKtot = 77953.8425 EPtot = -395995.5243 BOND = 1386.0160 ANGLE = 3736.7865 DIHED = 5428.6222 1-4 NB = 1766.3653 1-4 EEL = 24399.1494 VDWAALS = 52525.1166 EELEC = -485237.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 333599.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318041.6267 EKtot = 78305.5180 EPtot = -396347.1447 BOND = 1402.4128 ANGLE = 3710.0894 DIHED = 5401.3042 1-4 NB = 1807.2167 1-4 EEL = 24378.3151 VDWAALS = 52851.7302 EELEC = -485898.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 333600.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318041.8365 EKtot = 78121.9083 EPtot = -396163.7447 BOND = 1350.1206 ANGLE = 3680.8779 DIHED = 5423.7284 1-4 NB = 1803.5685 1-4 EEL = 24328.8356 VDWAALS = 52633.2387 EELEC = -485384.1145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 333601.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318040.2278 EKtot = 77836.8984 EPtot = -395877.1262 BOND = 1419.3186 ANGLE = 3685.5414 DIHED = 5374.4164 1-4 NB = 1788.3903 1-4 EEL = 24319.3654 VDWAALS = 52075.9542 EELEC = -484540.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 333602.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318040.8409 EKtot = 78310.8214 EPtot = -396351.6623 BOND = 1359.1238 ANGLE = 3716.1983 DIHED = 5449.2306 1-4 NB = 1812.4675 1-4 EEL = 24424.1993 VDWAALS = 52525.4380 EELEC = -485638.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 333603.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318040.6031 EKtot = 78028.4365 EPtot = -396069.0396 BOND = 1343.4660 ANGLE = 3635.5149 DIHED = 5416.6870 1-4 NB = 1831.1194 1-4 EEL = 24340.4503 VDWAALS = 52679.7452 EELEC = -485316.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 333604.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318040.8453 EKtot = 78111.4600 EPtot = -396152.3053 BOND = 1384.8430 ANGLE = 3686.0720 DIHED = 5392.2977 1-4 NB = 1801.5990 1-4 EEL = 24391.4147 VDWAALS = 52249.7413 EELEC = -485058.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3555E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 333605.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318042.1574 EKtot = 78397.4295 EPtot = -396439.5869 BOND = 1375.5014 ANGLE = 3696.6583 DIHED = 5354.7597 1-4 NB = 1828.9848 1-4 EEL = 24381.9467 VDWAALS = 53246.8624 EELEC = -486324.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7332E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 333606.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318041.4401 EKtot = 78455.4932 EPtot = -396496.9333 BOND = 1469.0429 ANGLE = 3666.1294 DIHED = 5388.2152 1-4 NB = 1800.1410 1-4 EEL = 24312.1731 VDWAALS = 52725.9188 EELEC = -485858.5539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6188E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 333607.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318043.1256 EKtot = 78255.8553 EPtot = -396298.9809 BOND = 1386.1302 ANGLE = 3675.1038 DIHED = 5365.7594 1-4 NB = 1800.3242 1-4 EEL = 24384.8846 VDWAALS = 52187.6128 EELEC = -485098.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 333608.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318042.3530 EKtot = 77941.3966 EPtot = -395983.7495 BOND = 1383.6637 ANGLE = 3586.3848 DIHED = 5394.6660 1-4 NB = 1837.4990 1-4 EEL = 24355.7736 VDWAALS = 52927.4987 EELEC = -485469.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 333609.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318039.3422 EKtot = 78147.3147 EPtot = -396186.6569 BOND = 1335.7179 ANGLE = 3716.2803 DIHED = 5352.4179 1-4 NB = 1806.4093 1-4 EEL = 24333.9620 VDWAALS = 52079.1916 EELEC = -484810.6360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 333610.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318040.5945 EKtot = 78126.2555 EPtot = -396166.8500 BOND = 1453.3994 ANGLE = 3613.9177 DIHED = 5406.7036 1-4 NB = 1763.0041 1-4 EEL = 24393.5261 VDWAALS = 51614.9850 EELEC = -484412.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 333611.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318040.0554 EKtot = 77766.3924 EPtot = -395806.4478 BOND = 1385.4302 ANGLE = 3642.7764 DIHED = 5401.2068 1-4 NB = 1819.9337 1-4 EEL = 24410.4907 VDWAALS = 52467.6569 EELEC = -484933.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 333612.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318041.0146 EKtot = 78024.8819 EPtot = -396065.8965 BOND = 1431.2606 ANGLE = 3704.5855 DIHED = 5432.1640 1-4 NB = 1764.0810 1-4 EEL = 24377.3376 VDWAALS = 52236.5119 EELEC = -485011.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 333613.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318042.4932 EKtot = 78052.9423 EPtot = -396095.4355 BOND = 1395.0726 ANGLE = 3661.4857 DIHED = 5427.3369 1-4 NB = 1811.5688 1-4 EEL = 24298.9129 VDWAALS = 52722.0224 EELEC = -485411.8348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 333614.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318039.9918 EKtot = 77776.9744 EPtot = -395816.9662 BOND = 1413.6412 ANGLE = 3648.9004 DIHED = 5400.0856 1-4 NB = 1791.0665 1-4 EEL = 24406.6436 VDWAALS = 51954.7832 EELEC = -484432.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 333615.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318041.4334 EKtot = 77896.3470 EPtot = -395937.7804 BOND = 1421.4601 ANGLE = 3652.2167 DIHED = 5378.3474 1-4 NB = 1810.2944 1-4 EEL = 24422.9363 VDWAALS = 52347.3292 EELEC = -484970.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 333616.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318041.1619 EKtot = 78507.4579 EPtot = -396548.6199 BOND = 1356.7587 ANGLE = 3725.1533 DIHED = 5419.5834 1-4 NB = 1799.4963 1-4 EEL = 24398.7643 VDWAALS = 53030.2351 EELEC = -486278.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 333617.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318041.7768 EKtot = 78229.2671 EPtot = -396271.0439 BOND = 1389.3187 ANGLE = 3596.6761 DIHED = 5385.8699 1-4 NB = 1794.1123 1-4 EEL = 24392.6671 VDWAALS = 52560.7444 EELEC = -485390.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 333618.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318042.6429 EKtot = 78149.5172 EPtot = -396192.1601 BOND = 1398.9613 ANGLE = 3688.9315 DIHED = 5452.3800 1-4 NB = 1816.1046 1-4 EEL = 24389.1097 VDWAALS = 52777.1028 EELEC = -485714.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 333619.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318039.4368 EKtot = 77916.9828 EPtot = -395956.4195 BOND = 1427.0581 ANGLE = 3658.4684 DIHED = 5482.4397 1-4 NB = 1805.0050 1-4 EEL = 24411.7115 VDWAALS = 52383.7599 EELEC = -485124.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 333620.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318040.1938 EKtot = 78303.2544 EPtot = -396343.4482 BOND = 1395.5523 ANGLE = 3743.4094 DIHED = 5453.1297 1-4 NB = 1803.3037 1-4 EEL = 24422.4024 VDWAALS = 52436.0805 EELEC = -485597.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 333621.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318038.4081 EKtot = 77795.6716 EPtot = -395834.0798 BOND = 1371.2600 ANGLE = 3777.2477 DIHED = 5407.2596 1-4 NB = 1828.9377 1-4 EEL = 24438.1902 VDWAALS = 52712.9292 EELEC = -485369.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5482E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 333622.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318040.0520 EKtot = 78141.3594 EPtot = -396181.4114 BOND = 1382.5924 ANGLE = 3783.1044 DIHED = 5419.8240 1-4 NB = 1763.1087 1-4 EEL = 24307.1834 VDWAALS = 52208.2068 EELEC = -485045.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 333623.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318040.8124 EKtot = 77897.5263 EPtot = -395938.3386 BOND = 1418.4802 ANGLE = 3731.5493 DIHED = 5436.1604 1-4 NB = 1805.1228 1-4 EEL = 24352.8074 VDWAALS = 52407.8584 EELEC = -485090.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 333624.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318041.3538 EKtot = 78142.9502 EPtot = -396184.3040 BOND = 1433.7334 ANGLE = 3763.8552 DIHED = 5402.9648 1-4 NB = 1822.1626 1-4 EEL = 24352.1827 VDWAALS = 52528.2355 EELEC = -485487.4382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 333625.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318040.2765 EKtot = 78352.5634 EPtot = -396392.8399 BOND = 1384.7719 ANGLE = 3730.0669 DIHED = 5420.1365 1-4 NB = 1807.6298 1-4 EEL = 24401.3740 VDWAALS = 52711.4380 EELEC = -485848.2571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 333626.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318041.9515 EKtot = 78259.1494 EPtot = -396301.1008 BOND = 1413.1244 ANGLE = 3771.3872 DIHED = 5441.2248 1-4 NB = 1762.0629 1-4 EEL = 24301.0823 VDWAALS = 52015.3247 EELEC = -485005.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 333627.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318043.9855 EKtot = 78324.7391 EPtot = -396368.7247 BOND = 1424.0625 ANGLE = 3616.0707 DIHED = 5423.4749 1-4 NB = 1814.4884 1-4 EEL = 24370.1001 VDWAALS = 52428.3218 EELEC = -485445.2431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 333628.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318041.3050 EKtot = 77924.0047 EPtot = -395965.3097 BOND = 1430.4344 ANGLE = 3749.9072 DIHED = 5428.8037 1-4 NB = 1809.5369 1-4 EEL = 24306.5791 VDWAALS = 51883.6241 EELEC = -484574.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 333629.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318040.3477 EKtot = 78138.9750 EPtot = -396179.3227 BOND = 1405.5235 ANGLE = 3778.7912 DIHED = 5453.7105 1-4 NB = 1778.1017 1-4 EEL = 24358.1108 VDWAALS = 52517.4073 EELEC = -485470.9676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 333630.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318042.4333 EKtot = 78177.0380 EPtot = -396219.4713 BOND = 1423.8466 ANGLE = 3790.9825 DIHED = 5418.3625 1-4 NB = 1787.0687 1-4 EEL = 24290.3841 VDWAALS = 52458.6729 EELEC = -485388.7885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 333631.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318040.1657 EKtot = 77998.0738 EPtot = -396038.2395 BOND = 1415.9115 ANGLE = 3739.1242 DIHED = 5389.1280 1-4 NB = 1785.1497 1-4 EEL = 24349.5871 VDWAALS = 52434.1474 EELEC = -485151.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 333632.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318039.7953 EKtot = 78297.6086 EPtot = -396337.4039 BOND = 1379.8235 ANGLE = 3746.1111 DIHED = 5341.7717 1-4 NB = 1812.7209 1-4 EEL = 24418.1112 VDWAALS = 52224.5725 EELEC = -485260.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 333633.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318040.8357 EKtot = 78083.5690 EPtot = -396124.4048 BOND = 1463.2285 ANGLE = 3755.3357 DIHED = 5434.5284 1-4 NB = 1800.6638 1-4 EEL = 24331.1709 VDWAALS = 52496.9493 EELEC = -485406.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 333634.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318041.4940 EKtot = 78319.5073 EPtot = -396361.0012 BOND = 1402.7850 ANGLE = 3657.9668 DIHED = 5384.4955 1-4 NB = 1838.1472 1-4 EEL = 24389.2502 VDWAALS = 52262.2064 EELEC = -485295.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 333635.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318039.3916 EKtot = 77848.7399 EPtot = -395888.1315 BOND = 1366.8429 ANGLE = 3794.9578 DIHED = 5397.7033 1-4 NB = 1848.3591 1-4 EEL = 24395.2119 VDWAALS = 52111.8163 EELEC = -484803.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 333636.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318041.0670 EKtot = 78215.5948 EPtot = -396256.6617 BOND = 1401.8418 ANGLE = 3703.9712 DIHED = 5401.6436 1-4 NB = 1795.6528 1-4 EEL = 24331.6039 VDWAALS = 52453.8731 EELEC = -485345.2481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 333637.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318041.9510 EKtot = 78125.1354 EPtot = -396167.0864 BOND = 1405.2608 ANGLE = 3657.0614 DIHED = 5419.6341 1-4 NB = 1796.8854 1-4 EEL = 24378.3497 VDWAALS = 52618.0385 EELEC = -485442.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 333638.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318039.8115 EKtot = 78082.8638 EPtot = -396122.6753 BOND = 1394.5247 ANGLE = 3782.2858 DIHED = 5405.2000 1-4 NB = 1779.2195 1-4 EEL = 24297.8371 VDWAALS = 52196.9527 EELEC = -484978.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 333639.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318041.5749 EKtot = 77893.6583 EPtot = -395935.2332 BOND = 1422.3006 ANGLE = 3690.4693 DIHED = 5402.1046 1-4 NB = 1793.6586 1-4 EEL = 24288.5897 VDWAALS = 52309.0307 EELEC = -484841.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 333640.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318042.2129 EKtot = 78228.0558 EPtot = -396270.2687 BOND = 1365.4236 ANGLE = 3659.8782 DIHED = 5352.7864 1-4 NB = 1814.5728 1-4 EEL = 24375.8183 VDWAALS = 52390.3589 EELEC = -485229.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 333641.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318041.0338 EKtot = 78171.5044 EPtot = -396212.5382 BOND = 1378.4891 ANGLE = 3654.6951 DIHED = 5362.5446 1-4 NB = 1833.3201 1-4 EEL = 24370.6233 VDWAALS = 51830.4156 EELEC = -484642.6260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 333642.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318041.5575 EKtot = 78096.8952 EPtot = -396138.4527 BOND = 1397.5039 ANGLE = 3725.5971 DIHED = 5400.7817 1-4 NB = 1840.9262 1-4 EEL = 24433.9515 VDWAALS = 52197.5648 EELEC = -485134.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 333643.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318040.5468 EKtot = 78262.7121 EPtot = -396303.2589 BOND = 1412.7412 ANGLE = 3686.4992 DIHED = 5419.3631 1-4 NB = 1787.8704 1-4 EEL = 24407.2622 VDWAALS = 52543.5877 EELEC = -485560.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 333644.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318040.0370 EKtot = 78143.5453 EPtot = -396183.5823 BOND = 1367.3637 ANGLE = 3775.5873 DIHED = 5401.2996 1-4 NB = 1807.1568 1-4 EEL = 24381.8847 VDWAALS = 52754.2984 EELEC = -485671.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 333645.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318041.8102 EKtot = 78288.7701 EPtot = -396330.5802 BOND = 1360.1387 ANGLE = 3717.5647 DIHED = 5439.2914 1-4 NB = 1785.6433 1-4 EEL = 24343.2872 VDWAALS = 51881.3389 EELEC = -484857.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 333646.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318040.4055 EKtot = 78159.3737 EPtot = -396199.7792 BOND = 1411.2698 ANGLE = 3706.1809 DIHED = 5387.8316 1-4 NB = 1817.4966 1-4 EEL = 24421.9111 VDWAALS = 52795.6245 EELEC = -485740.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 333647.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318041.3154 EKtot = 78127.7871 EPtot = -396169.1025 BOND = 1418.7221 ANGLE = 3672.4896 DIHED = 5377.1631 1-4 NB = 1820.0687 1-4 EEL = 24478.9031 VDWAALS = 52324.1008 EELEC = -485260.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 333648.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318042.3693 EKtot = 78249.1064 EPtot = -396291.4757 BOND = 1385.6777 ANGLE = 3700.3371 DIHED = 5376.6366 1-4 NB = 1812.5046 1-4 EEL = 24321.4202 VDWAALS = 52694.0531 EELEC = -485582.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 333649.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318043.6307 EKtot = 78312.2556 EPtot = -396355.8863 BOND = 1407.8863 ANGLE = 3770.8556 DIHED = 5380.9454 1-4 NB = 1781.4346 1-4 EEL = 24375.6472 VDWAALS = 52556.3738 EELEC = -485629.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 333650.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318041.0331 EKtot = 78130.0535 EPtot = -396171.0866 BOND = 1433.2479 ANGLE = 3698.2507 DIHED = 5388.7697 1-4 NB = 1757.6892 1-4 EEL = 24315.4121 VDWAALS = 52176.6376 EELEC = -484941.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 333651.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318041.7305 EKtot = 78205.0822 EPtot = -396246.8128 BOND = 1413.7871 ANGLE = 3662.7737 DIHED = 5351.4557 1-4 NB = 1768.1714 1-4 EEL = 24353.2937 VDWAALS = 52123.9408 EELEC = -484920.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 333652.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318040.8232 EKtot = 78270.7194 EPtot = -396311.5426 BOND = 1353.7368 ANGLE = 3668.1859 DIHED = 5364.0433 1-4 NB = 1802.6618 1-4 EEL = 24433.2852 VDWAALS = 52548.6862 EELEC = -485482.1419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 333653.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318040.7769 EKtot = 78076.9428 EPtot = -396117.7197 BOND = 1392.9326 ANGLE = 3658.5755 DIHED = 5375.9170 1-4 NB = 1774.7094 1-4 EEL = 24397.2695 VDWAALS = 52570.1643 EELEC = -485287.2879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 333654.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318038.2280 EKtot = 77964.3738 EPtot = -396002.6018 BOND = 1412.0617 ANGLE = 3717.3852 DIHED = 5349.4773 1-4 NB = 1770.8805 1-4 EEL = 24286.1105 VDWAALS = 52417.7241 EELEC = -484956.2413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 333655.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318039.7343 EKtot = 78168.7571 EPtot = -396208.4914 BOND = 1386.6190 ANGLE = 3651.0995 DIHED = 5405.7289 1-4 NB = 1771.5534 1-4 EEL = 24386.6446 VDWAALS = 52477.8679 EELEC = -485288.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 333656.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318040.7423 EKtot = 78307.8768 EPtot = -396348.6191 BOND = 1434.0585 ANGLE = 3651.3293 DIHED = 5466.9229 1-4 NB = 1783.1630 1-4 EEL = 24405.6945 VDWAALS = 53031.7716 EELEC = -486121.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 333657.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318040.0988 EKtot = 77993.8319 EPtot = -396033.9306 BOND = 1397.7967 ANGLE = 3696.7258 DIHED = 5404.7790 1-4 NB = 1802.5435 1-4 EEL = 24366.0010 VDWAALS = 52188.2844 EELEC = -484890.0612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 333658.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318040.8155 EKtot = 78128.7671 EPtot = -396169.5826 BOND = 1396.1541 ANGLE = 3736.5046 DIHED = 5436.8807 1-4 NB = 1767.8187 1-4 EEL = 24360.7020 VDWAALS = 52788.0711 EELEC = -485655.7137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 333659.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318040.1021 EKtot = 78143.4740 EPtot = -396183.5761 BOND = 1344.4709 ANGLE = 3669.1907 DIHED = 5415.6385 1-4 NB = 1783.1950 1-4 EEL = 24369.4001 VDWAALS = 52340.4081 EELEC = -485105.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 333660.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318043.3446 EKtot = 78235.2995 EPtot = -396278.6441 BOND = 1343.7712 ANGLE = 3627.2799 DIHED = 5397.1465 1-4 NB = 1792.7498 1-4 EEL = 24330.2081 VDWAALS = 51890.5882 EELEC = -484660.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 333661.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318040.7934 EKtot = 78372.8542 EPtot = -396413.6475 BOND = 1409.5176 ANGLE = 3611.1260 DIHED = 5424.2806 1-4 NB = 1818.0481 1-4 EEL = 24328.8169 VDWAALS = 52689.3466 EELEC = -485694.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 333662.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318041.1255 EKtot = 78337.4184 EPtot = -396378.5439 BOND = 1382.0688 ANGLE = 3608.4253 DIHED = 5404.5312 1-4 NB = 1803.3409 1-4 EEL = 24433.7701 VDWAALS = 51995.4898 EELEC = -485006.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 333663.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318041.4023 EKtot = 77967.2856 EPtot = -396008.6879 BOND = 1386.9930 ANGLE = 3679.9100 DIHED = 5386.6616 1-4 NB = 1782.9076 1-4 EEL = 24359.2512 VDWAALS = 52498.2793 EELEC = -485102.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 333664.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318039.9508 EKtot = 78007.3603 EPtot = -396047.3111 BOND = 1459.9327 ANGLE = 3654.5928 DIHED = 5438.8238 1-4 NB = 1762.5217 1-4 EEL = 24360.6198 VDWAALS = 52627.2196 EELEC = -485351.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 333665.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318040.7939 EKtot = 78016.9007 EPtot = -396057.6946 BOND = 1331.5487 ANGLE = 3653.5453 DIHED = 5427.2792 1-4 NB = 1779.9465 1-4 EEL = 24392.2449 VDWAALS = 52504.1162 EELEC = -485146.3755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 333666.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318040.3463 EKtot = 78035.7584 EPtot = -396076.1047 BOND = 1379.9044 ANGLE = 3746.5035 DIHED = 5428.9344 1-4 NB = 1818.7539 1-4 EEL = 24371.2034 VDWAALS = 52470.3722 EELEC = -485291.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 333667.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318042.6992 EKtot = 78102.8059 EPtot = -396145.5051 BOND = 1368.9461 ANGLE = 3600.7048 DIHED = 5442.6084 1-4 NB = 1808.3476 1-4 EEL = 24444.8324 VDWAALS = 52250.1513 EELEC = -485061.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 333668.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318040.9456 EKtot = 77789.6941 EPtot = -395830.6397 BOND = 1402.8529 ANGLE = 3656.4840 DIHED = 5414.2128 1-4 NB = 1782.9553 1-4 EEL = 24274.7931 VDWAALS = 52200.2631 EELEC = -484562.2008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 333669.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318042.0971 EKtot = 78389.2891 EPtot = -396431.3862 BOND = 1348.5222 ANGLE = 3611.4209 DIHED = 5372.8506 1-4 NB = 1805.2783 1-4 EEL = 24325.8644 VDWAALS = 52204.3238 EELEC = -485099.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 333670.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318040.4798 EKtot = 78049.0278 EPtot = -396089.5077 BOND = 1418.7262 ANGLE = 3630.8526 DIHED = 5396.6140 1-4 NB = 1795.8994 1-4 EEL = 24338.3549 VDWAALS = 52130.5918 EELEC = -484800.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 333671.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318042.1751 EKtot = 78240.0597 EPtot = -396282.2349 BOND = 1380.6891 ANGLE = 3661.3421 DIHED = 5367.4587 1-4 NB = 1768.1338 1-4 EEL = 24312.0573 VDWAALS = 52294.2080 EELEC = -485066.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 333672.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318040.8982 EKtot = 78290.5765 EPtot = -396331.4747 BOND = 1380.0179 ANGLE = 3685.5266 DIHED = 5355.9813 1-4 NB = 1811.5625 1-4 EEL = 24401.8340 VDWAALS = 52667.8140 EELEC = -485634.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 333673.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318039.8758 EKtot = 77801.0419 EPtot = -395840.9178 BOND = 1370.9703 ANGLE = 3664.8114 DIHED = 5458.3705 1-4 NB = 1818.2195 1-4 EEL = 24370.0445 VDWAALS = 52415.6379 EELEC = -484938.9718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 333674.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318041.9860 EKtot = 78309.5012 EPtot = -396351.4872 BOND = 1362.1094 ANGLE = 3662.2939 DIHED = 5432.9172 1-4 NB = 1804.8036 1-4 EEL = 24353.6444 VDWAALS = 52709.7044 EELEC = -485676.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 333675.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318040.8031 EKtot = 78238.5146 EPtot = -396279.3178 BOND = 1420.5967 ANGLE = 3682.2857 DIHED = 5426.7428 1-4 NB = 1769.8473 1-4 EEL = 24254.5369 VDWAALS = 52675.3236 EELEC = -485508.6508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 333676.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318041.0263 EKtot = 78353.3483 EPtot = -396394.3747 BOND = 1396.8804 ANGLE = 3625.7471 DIHED = 5380.9000 1-4 NB = 1754.3671 1-4 EEL = 24321.4730 VDWAALS = 51680.6545 EELEC = -484554.3967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 333677.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318040.4800 EKtot = 78367.9265 EPtot = -396408.4065 BOND = 1356.0726 ANGLE = 3701.1539 DIHED = 5426.6629 1-4 NB = 1818.9913 1-4 EEL = 24281.6323 VDWAALS = 52749.9422 EELEC = -485742.8616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 333678.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318041.3272 EKtot = 78232.4729 EPtot = -396273.8001 BOND = 1388.0176 ANGLE = 3660.3930 DIHED = 5369.1281 1-4 NB = 1784.2522 1-4 EEL = 24303.9501 VDWAALS = 52737.3974 EELEC = -485516.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 333679.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318040.2311 EKtot = 78195.7301 EPtot = -396235.9612 BOND = 1400.3890 ANGLE = 3669.8788 DIHED = 5396.0204 1-4 NB = 1751.3853 1-4 EEL = 24324.2760 VDWAALS = 52496.5027 EELEC = -485274.4134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 333680.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318042.3112 EKtot = 78343.7185 EPtot = -396386.0297 BOND = 1356.7059 ANGLE = 3609.8934 DIHED = 5362.2252 1-4 NB = 1819.2873 1-4 EEL = 24354.7842 VDWAALS = 52760.3005 EELEC = -485649.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 333681.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318041.5506 EKtot = 78346.6307 EPtot = -396388.1813 BOND = 1391.0244 ANGLE = 3631.5185 DIHED = 5376.2074 1-4 NB = 1787.9252 1-4 EEL = 24389.6280 VDWAALS = 52725.0486 EELEC = -485689.5335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 333682.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318040.6688 EKtot = 78206.3130 EPtot = -396246.9818 BOND = 1364.1261 ANGLE = 3638.9497 DIHED = 5376.8793 1-4 NB = 1795.9054 1-4 EEL = 24314.9776 VDWAALS = 52526.8589 EELEC = -485264.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 333683.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.1133 EKtot = 78073.1499 EPtot = -396113.2632 BOND = 1388.8000 ANGLE = 3640.9356 DIHED = 5430.5586 1-4 NB = 1790.9786 1-4 EEL = 24351.4917 VDWAALS = 52234.8895 EELEC = -484950.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 333684.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318041.7088 EKtot = 78366.2615 EPtot = -396407.9703 BOND = 1338.7923 ANGLE = 3678.9222 DIHED = 5404.9906 1-4 NB = 1792.7171 1-4 EEL = 24355.7276 VDWAALS = 52441.4677 EELEC = -485420.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 333685.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -318042.0015 EKtot = 78669.7817 EPtot = -396711.7832 BOND = 1379.8064 ANGLE = 3646.4674 DIHED = 5380.6525 1-4 NB = 1788.4725 1-4 EEL = 24342.4337 VDWAALS = 52131.9966 EELEC = -485381.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 333686.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318040.1400 EKtot = 78210.8265 EPtot = -396250.9665 BOND = 1378.5729 ANGLE = 3657.4916 DIHED = 5393.4026 1-4 NB = 1791.9139 1-4 EEL = 24368.5903 VDWAALS = 51983.1499 EELEC = -484824.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 333687.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318040.1018 EKtot = 77932.0253 EPtot = -395972.1272 BOND = 1419.2570 ANGLE = 3674.5329 DIHED = 5360.1839 1-4 NB = 1809.2067 1-4 EEL = 24326.9365 VDWAALS = 52337.3711 EELEC = -484899.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9114E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 333688.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318039.5506 EKtot = 78047.3662 EPtot = -396086.9168 BOND = 1370.5299 ANGLE = 3662.7851 DIHED = 5392.5455 1-4 NB = 1795.4435 1-4 EEL = 24325.6520 VDWAALS = 52722.8683 EELEC = -485356.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 333689.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318040.1520 EKtot = 78095.6257 EPtot = -396135.7778 BOND = 1381.5462 ANGLE = 3625.0313 DIHED = 5380.8580 1-4 NB = 1793.3149 1-4 EEL = 24415.8411 VDWAALS = 52380.4613 EELEC = -485112.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 333690.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318040.1880 EKtot = 78199.0541 EPtot = -396239.2421 BOND = 1392.5900 ANGLE = 3672.6536 DIHED = 5429.6096 1-4 NB = 1789.7892 1-4 EEL = 24292.4129 VDWAALS = 52583.8298 EELEC = -485400.1271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 333691.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318041.3217 EKtot = 78405.5164 EPtot = -396446.8381 BOND = 1327.5140 ANGLE = 3622.0743 DIHED = 5372.4097 1-4 NB = 1779.4632 1-4 EEL = 24425.6125 VDWAALS = 51927.1169 EELEC = -484901.0287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 333692.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318042.5637 EKtot = 78241.7202 EPtot = -396284.2839 BOND = 1370.9238 ANGLE = 3639.9679 DIHED = 5441.6174 1-4 NB = 1793.5080 1-4 EEL = 24370.4707 VDWAALS = 52762.4062 EELEC = -485663.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 333693.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318040.0060 EKtot = 78237.8561 EPtot = -396277.8621 BOND = 1344.4757 ANGLE = 3650.9481 DIHED = 5394.1550 1-4 NB = 1786.6032 1-4 EEL = 24386.8615 VDWAALS = 52446.6132 EELEC = -485287.5188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 333694.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318039.9552 EKtot = 78273.7884 EPtot = -396313.7435 BOND = 1423.9529 ANGLE = 3624.6127 DIHED = 5407.0051 1-4 NB = 1781.6374 1-4 EEL = 24323.7023 VDWAALS = 52492.8580 EELEC = -485367.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 333695.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318040.0931 EKtot = 78210.6102 EPtot = -396250.7033 BOND = 1354.7215 ANGLE = 3654.4391 DIHED = 5382.8814 1-4 NB = 1798.4552 1-4 EEL = 24323.7217 VDWAALS = 52585.6284 EELEC = -485350.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8938E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 333696.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318039.6037 EKtot = 77961.7533 EPtot = -396001.3570 BOND = 1423.2091 ANGLE = 3724.0668 DIHED = 5421.0402 1-4 NB = 1751.8291 1-4 EEL = 24330.9888 VDWAALS = 52258.8004 EELEC = -484911.2914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 333697.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318040.9774 EKtot = 78094.7454 EPtot = -396135.7228 BOND = 1337.3471 ANGLE = 3687.9138 DIHED = 5415.1916 1-4 NB = 1799.7313 1-4 EEL = 24383.7931 VDWAALS = 52567.2318 EELEC = -485326.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 333698.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318040.8684 EKtot = 78221.9962 EPtot = -396262.8646 BOND = 1386.8882 ANGLE = 3671.9674 DIHED = 5411.9172 1-4 NB = 1786.0504 1-4 EEL = 24341.8718 VDWAALS = 52785.7818 EELEC = -485647.3414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 333699.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318040.1383 EKtot = 78045.4006 EPtot = -396085.5389 BOND = 1349.1745 ANGLE = 3686.4234 DIHED = 5426.4177 1-4 NB = 1825.5764 1-4 EEL = 24384.3494 VDWAALS = 52504.5027 EELEC = -485261.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 333700.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318040.7439 EKtot = 78158.3171 EPtot = -396199.0610 BOND = 1324.7156 ANGLE = 3732.9733 DIHED = 5389.8064 1-4 NB = 1800.9359 1-4 EEL = 24351.5561 VDWAALS = 52612.7568 EELEC = -485411.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 333701.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318040.7858 EKtot = 78193.5417 EPtot = -396234.3274 BOND = 1397.9400 ANGLE = 3755.9702 DIHED = 5363.7995 1-4 NB = 1772.1861 1-4 EEL = 24362.1444 VDWAALS = 52683.7528 EELEC = -485570.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 333702.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318042.7010 EKtot = 78169.2701 EPtot = -396211.9711 BOND = 1381.7507 ANGLE = 3701.8699 DIHED = 5440.6130 1-4 NB = 1812.5919 1-4 EEL = 24341.6584 VDWAALS = 52478.6127 EELEC = -485369.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 333703.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318042.3083 EKtot = 78489.0693 EPtot = -396531.3775 BOND = 1437.3651 ANGLE = 3656.6668 DIHED = 5379.0768 1-4 NB = 1783.3816 1-4 EEL = 24386.8549 VDWAALS = 53008.0128 EELEC = -486182.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 333704.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318040.3239 EKtot = 78279.9329 EPtot = -396320.2568 BOND = 1374.8964 ANGLE = 3716.1220 DIHED = 5404.3718 1-4 NB = 1783.0954 1-4 EEL = 24344.2489 VDWAALS = 52283.4240 EELEC = -485226.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 333705.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318039.3534 EKtot = 78123.6395 EPtot = -396162.9929 BOND = 1395.3601 ANGLE = 3746.0360 DIHED = 5435.8255 1-4 NB = 1774.8263 1-4 EEL = 24332.9291 VDWAALS = 52389.4554 EELEC = -485237.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 333706.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318040.3244 EKtot = 78284.9112 EPtot = -396325.2355 BOND = 1425.9133 ANGLE = 3588.2436 DIHED = 5399.6203 1-4 NB = 1783.0948 1-4 EEL = 24370.8068 VDWAALS = 52391.6942 EELEC = -485284.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 333707.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318039.8072 EKtot = 78441.1590 EPtot = -396480.9663 BOND = 1345.3836 ANGLE = 3685.4869 DIHED = 5404.0761 1-4 NB = 1797.7331 1-4 EEL = 24340.3782 VDWAALS = 52427.2677 EELEC = -485481.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 333708.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318040.7191 EKtot = 78011.7374 EPtot = -396052.4564 BOND = 1434.7494 ANGLE = 3700.2138 DIHED = 5433.7932 1-4 NB = 1767.6661 1-4 EEL = 24294.0223 VDWAALS = 52295.6276 EELEC = -484978.5289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 333709.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318041.7017 EKtot = 78087.0480 EPtot = -396128.7496 BOND = 1403.9655 ANGLE = 3700.1854 DIHED = 5406.5494 1-4 NB = 1795.8047 1-4 EEL = 24388.6104 VDWAALS = 52516.8726 EELEC = -485340.7377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 333710.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318042.8657 EKtot = 78172.3374 EPtot = -396215.2031 BOND = 1352.4454 ANGLE = 3676.8526 DIHED = 5397.5563 1-4 NB = 1788.8057 1-4 EEL = 24297.8886 VDWAALS = 51964.0374 EELEC = -484692.7892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 333711.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318040.2115 EKtot = 78146.6517 EPtot = -396186.8632 BOND = 1383.1688 ANGLE = 3724.4836 DIHED = 5370.9044 1-4 NB = 1781.7573 1-4 EEL = 24303.0772 VDWAALS = 52495.4330 EELEC = -485245.6876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 333712.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318040.8708 EKtot = 78446.5665 EPtot = -396487.4373 BOND = 1388.0975 ANGLE = 3754.9392 DIHED = 5379.0885 1-4 NB = 1771.7816 1-4 EEL = 24409.3461 VDWAALS = 52420.6601 EELEC = -485611.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 333713.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318040.8936 EKtot = 77945.0403 EPtot = -395985.9339 BOND = 1402.6501 ANGLE = 3722.7532 DIHED = 5417.0175 1-4 NB = 1779.5481 1-4 EEL = 24364.7311 VDWAALS = 52663.1728 EELEC = -485335.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 333714.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318041.3941 EKtot = 78075.0409 EPtot = -396116.4351 BOND = 1425.7714 ANGLE = 3703.3972 DIHED = 5445.4125 1-4 NB = 1790.3072 1-4 EEL = 24376.9747 VDWAALS = 52596.2529 EELEC = -485454.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 333715.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318041.6755 EKtot = 78145.7647 EPtot = -396187.4403 BOND = 1343.6514 ANGLE = 3635.6845 DIHED = 5403.9310 1-4 NB = 1767.7445 1-4 EEL = 24422.5236 VDWAALS = 52212.9841 EELEC = -484973.9594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 333716.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318041.1447 EKtot = 78290.3379 EPtot = -396331.4827 BOND = 1408.4230 ANGLE = 3647.6152 DIHED = 5383.6614 1-4 NB = 1806.5888 1-4 EEL = 24372.9159 VDWAALS = 52637.4281 EELEC = -485588.1151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 333717.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318040.1534 EKtot = 78424.2770 EPtot = -396464.4304 BOND = 1402.8036 ANGLE = 3682.6679 DIHED = 5441.1426 1-4 NB = 1775.0339 1-4 EEL = 24370.3028 VDWAALS = 52671.2952 EELEC = -485807.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7277E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 333718.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318040.1079 EKtot = 78179.1694 EPtot = -396219.2773 BOND = 1382.4153 ANGLE = 3733.1141 DIHED = 5377.4654 1-4 NB = 1791.1829 1-4 EEL = 24328.1502 VDWAALS = 52553.5498 EELEC = -485385.1549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 333719.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318039.8867 EKtot = 78064.9653 EPtot = -396104.8520 BOND = 1358.5851 ANGLE = 3706.6148 DIHED = 5407.5926 1-4 NB = 1819.2020 1-4 EEL = 24405.7548 VDWAALS = 52390.3230 EELEC = -485192.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 333720.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318040.4861 EKtot = 78185.7879 EPtot = -396226.2741 BOND = 1374.1181 ANGLE = 3714.0237 DIHED = 5395.7611 1-4 NB = 1785.8352 1-4 EEL = 24332.7849 VDWAALS = 52553.6190 EELEC = -485382.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 333721.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318041.4826 EKtot = 78084.8171 EPtot = -396126.2998 BOND = 1397.2696 ANGLE = 3664.7180 DIHED = 5401.9303 1-4 NB = 1779.7287 1-4 EEL = 24360.5153 VDWAALS = 52361.2790 EELEC = -485091.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 333722.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318042.4972 EKtot = 78449.2105 EPtot = -396491.7077 BOND = 1409.9348 ANGLE = 3734.3358 DIHED = 5405.7166 1-4 NB = 1802.3741 1-4 EEL = 24327.9894 VDWAALS = 52368.3858 EELEC = -485540.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 333723.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318042.4512 EKtot = 78295.5511 EPtot = -396338.0023 BOND = 1407.0078 ANGLE = 3736.8201 DIHED = 5390.2993 1-4 NB = 1797.8255 1-4 EEL = 24356.3751 VDWAALS = 52253.4930 EELEC = -485279.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 333724.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318041.1566 EKtot = 78375.5355 EPtot = -396416.6921 BOND = 1388.7358 ANGLE = 3698.6182 DIHED = 5442.5086 1-4 NB = 1822.4612 1-4 EEL = 24274.5266 VDWAALS = 53218.1835 EELEC = -486261.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 333725.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318041.3898 EKtot = 78061.4254 EPtot = -396102.8151 BOND = 1399.0514 ANGLE = 3697.3964 DIHED = 5393.3880 1-4 NB = 1770.6049 1-4 EEL = 24402.3927 VDWAALS = 52494.6779 EELEC = -485260.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 333726.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318042.0241 EKtot = 78139.3631 EPtot = -396181.3873 BOND = 1435.1404 ANGLE = 3685.0704 DIHED = 5410.2101 1-4 NB = 1805.8244 1-4 EEL = 24397.0886 VDWAALS = 52558.1058 EELEC = -485472.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 333727.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318041.2521 EKtot = 78145.4944 EPtot = -396186.7465 BOND = 1439.3672 ANGLE = 3747.2770 DIHED = 5403.2179 1-4 NB = 1777.1860 1-4 EEL = 24338.4940 VDWAALS = 53007.3261 EELEC = -485899.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 333728.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318042.3158 EKtot = 78101.9214 EPtot = -396144.2372 BOND = 1405.0415 ANGLE = 3647.3910 DIHED = 5407.0533 1-4 NB = 1788.6365 1-4 EEL = 24363.5841 VDWAALS = 52092.6167 EELEC = -484848.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 333729.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318040.7078 EKtot = 78145.1271 EPtot = -396185.8349 BOND = 1437.8753 ANGLE = 3756.9688 DIHED = 5357.3223 1-4 NB = 1780.2657 1-4 EEL = 24412.8202 VDWAALS = 52558.4622 EELEC = -485489.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 333730.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318041.0669 EKtot = 78017.9031 EPtot = -396058.9700 BOND = 1379.7551 ANGLE = 3761.1452 DIHED = 5357.2486 1-4 NB = 1760.9830 1-4 EEL = 24415.7748 VDWAALS = 52243.0482 EELEC = -484976.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 333731.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318041.4629 EKtot = 78094.6181 EPtot = -396136.0810 BOND = 1377.0650 ANGLE = 3780.0455 DIHED = 5399.0354 1-4 NB = 1786.7064 1-4 EEL = 24343.8985 VDWAALS = 52413.9494 EELEC = -485236.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 333732.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318041.3404 EKtot = 78247.7560 EPtot = -396289.0964 BOND = 1430.5420 ANGLE = 3739.3040 DIHED = 5389.7384 1-4 NB = 1764.2730 1-4 EEL = 24409.9488 VDWAALS = 52326.0164 EELEC = -485348.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 333733.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318040.4707 EKtot = 78273.9576 EPtot = -396314.4283 BOND = 1371.2354 ANGLE = 3700.4817 DIHED = 5425.7027 1-4 NB = 1792.5339 1-4 EEL = 24357.1112 VDWAALS = 52698.1385 EELEC = -485659.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 333734.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318040.7282 EKtot = 78152.0315 EPtot = -396192.7597 BOND = 1462.6952 ANGLE = 3701.4729 DIHED = 5367.6294 1-4 NB = 1797.3495 1-4 EEL = 24320.1625 VDWAALS = 52296.5411 EELEC = -485138.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 333735.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318040.9714 EKtot = 78066.7490 EPtot = -396107.7204 BOND = 1389.7646 ANGLE = 3662.3711 DIHED = 5386.9231 1-4 NB = 1795.7020 1-4 EEL = 24456.1108 VDWAALS = 52321.7689 EELEC = -485120.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 333736.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318041.8261 EKtot = 78285.0353 EPtot = -396326.8614 BOND = 1402.2132 ANGLE = 3721.0314 DIHED = 5433.7703 1-4 NB = 1780.4549 1-4 EEL = 24346.7661 VDWAALS = 52179.4899 EELEC = -485190.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 333737.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318040.9789 EKtot = 78128.0058 EPtot = -396168.9847 BOND = 1406.4496 ANGLE = 3626.9306 DIHED = 5438.6694 1-4 NB = 1804.6581 1-4 EEL = 24351.5766 VDWAALS = 52470.7017 EELEC = -485267.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 333738.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318041.6593 EKtot = 78330.1208 EPtot = -396371.7800 BOND = 1370.2315 ANGLE = 3731.6531 DIHED = 5365.9127 1-4 NB = 1787.1979 1-4 EEL = 24393.0176 VDWAALS = 52156.6799 EELEC = -485176.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 333739.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318041.4831 EKtot = 78317.2468 EPtot = -396358.7299 BOND = 1387.9936 ANGLE = 3668.4675 DIHED = 5384.1660 1-4 NB = 1806.9734 1-4 EEL = 24399.8085 VDWAALS = 52558.7086 EELEC = -485564.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 333740.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.4965 EKtot = 78074.9015 EPtot = -396115.3980 BOND = 1421.5887 ANGLE = 3658.2695 DIHED = 5390.2066 1-4 NB = 1791.1720 1-4 EEL = 24307.3250 VDWAALS = 52509.5655 EELEC = -485193.5254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 333741.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318041.5713 EKtot = 78210.3495 EPtot = -396251.9208 BOND = 1412.7104 ANGLE = 3670.4745 DIHED = 5387.9959 1-4 NB = 1818.1434 1-4 EEL = 24408.2865 VDWAALS = 52010.3811 EELEC = -484959.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6262E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 333742.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318040.4572 EKtot = 78090.5482 EPtot = -396131.0054 BOND = 1397.5968 ANGLE = 3749.4429 DIHED = 5401.3989 1-4 NB = 1789.4064 1-4 EEL = 24443.0417 VDWAALS = 52179.3592 EELEC = -485091.2514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 333743.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318040.0622 EKtot = 77695.9032 EPtot = -395735.9655 BOND = 1431.1486 ANGLE = 3791.3233 DIHED = 5407.5054 1-4 NB = 1788.5549 1-4 EEL = 24332.0608 VDWAALS = 52418.1703 EELEC = -484904.7288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 333744.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318041.9791 EKtot = 78299.6639 EPtot = -396341.6430 BOND = 1407.9993 ANGLE = 3701.8979 DIHED = 5421.0891 1-4 NB = 1767.9517 1-4 EEL = 24346.5516 VDWAALS = 52465.7943 EELEC = -485452.9269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 333745.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318040.5476 EKtot = 78095.3099 EPtot = -396135.8575 BOND = 1396.4853 ANGLE = 3660.9663 DIHED = 5371.8282 1-4 NB = 1800.7864 1-4 EEL = 24442.7087 VDWAALS = 52840.0975 EELEC = -485648.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 333746.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318042.0306 EKtot = 78271.4621 EPtot = -396313.4926 BOND = 1357.2875 ANGLE = 3670.5953 DIHED = 5352.9389 1-4 NB = 1781.8455 1-4 EEL = 24411.5286 VDWAALS = 52843.1882 EELEC = -485730.8767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 333747.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318041.4520 EKtot = 78057.8688 EPtot = -396099.3208 BOND = 1351.5852 ANGLE = 3723.5007 DIHED = 5409.5502 1-4 NB = 1804.3223 1-4 EEL = 24439.0911 VDWAALS = 52701.7348 EELEC = -485529.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 333748.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318040.7118 EKtot = 78341.3121 EPtot = -396382.0239 BOND = 1412.7549 ANGLE = 3722.0271 DIHED = 5375.3834 1-4 NB = 1741.7088 1-4 EEL = 24346.8301 VDWAALS = 53088.1947 EELEC = -486068.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 333749.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -318042.3905 EKtot = 78572.8625 EPtot = -396615.2530 BOND = 1379.8201 ANGLE = 3643.6579 DIHED = 5420.7889 1-4 NB = 1766.7183 1-4 EEL = 24332.7363 VDWAALS = 52229.0818 EELEC = -485388.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 333750.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318041.6912 EKtot = 77924.1987 EPtot = -395965.8899 BOND = 1400.4084 ANGLE = 3616.5069 DIHED = 5397.6946 1-4 NB = 1798.6870 1-4 EEL = 24354.9281 VDWAALS = 52288.8945 EELEC = -484823.0094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 333751.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318039.7806 EKtot = 78199.6660 EPtot = -396239.4466 BOND = 1380.8290 ANGLE = 3633.3545 DIHED = 5389.2193 1-4 NB = 1792.6570 1-4 EEL = 24369.8958 VDWAALS = 52690.7485 EELEC = -485496.1506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 333752.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318039.9345 EKtot = 78093.2673 EPtot = -396133.2018 BOND = 1403.9847 ANGLE = 3720.5219 DIHED = 5423.2229 1-4 NB = 1771.3848 1-4 EEL = 24377.2300 VDWAALS = 52388.2974 EELEC = -485217.8435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 333753.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318039.9539 EKtot = 77997.6484 EPtot = -396037.6023 BOND = 1354.3869 ANGLE = 3770.0920 DIHED = 5396.4481 1-4 NB = 1771.1291 1-4 EEL = 24324.0426 VDWAALS = 52354.2276 EELEC = -485007.9286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 333754.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318039.6190 EKtot = 78074.1468 EPtot = -396113.7659 BOND = 1410.6163 ANGLE = 3641.2983 DIHED = 5388.4091 1-4 NB = 1784.8913 1-4 EEL = 24359.9895 VDWAALS = 52288.6811 EELEC = -484987.6514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 333755.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318040.5120 EKtot = 78241.1099 EPtot = -396281.6219 BOND = 1410.8387 ANGLE = 3638.1652 DIHED = 5396.7893 1-4 NB = 1788.9233 1-4 EEL = 24385.5688 VDWAALS = 52816.3596 EELEC = -485718.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 333756.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318041.1143 EKtot = 78295.9171 EPtot = -396337.0313 BOND = 1362.9171 ANGLE = 3647.0979 DIHED = 5409.2022 1-4 NB = 1789.7704 1-4 EEL = 24374.3191 VDWAALS = 51945.4663 EELEC = -484865.8043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 333757.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318041.8019 EKtot = 78278.1376 EPtot = -396319.9395 BOND = 1384.5605 ANGLE = 3697.9736 DIHED = 5392.3284 1-4 NB = 1810.0963 1-4 EEL = 24327.6164 VDWAALS = 52756.5681 EELEC = -485689.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 333758.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318039.8736 EKtot = 77863.2749 EPtot = -395903.1484 BOND = 1393.0683 ANGLE = 3647.8640 DIHED = 5461.2932 1-4 NB = 1815.4520 1-4 EEL = 24437.6422 VDWAALS = 52363.3782 EELEC = -485021.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 333759.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318039.3930 EKtot = 77984.6150 EPtot = -396024.0081 BOND = 1400.8733 ANGLE = 3675.2587 DIHED = 5410.1355 1-4 NB = 1791.5885 1-4 EEL = 24419.6679 VDWAALS = 52423.6268 EELEC = -485145.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 333760.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318040.6204 EKtot = 78114.9636 EPtot = -396155.5840 BOND = 1363.8885 ANGLE = 3691.4550 DIHED = 5428.2445 1-4 NB = 1818.6826 1-4 EEL = 24348.7948 VDWAALS = 52152.3613 EELEC = -484959.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 333761.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318040.8403 EKtot = 78239.5328 EPtot = -396280.3730 BOND = 1406.2463 ANGLE = 3656.7553 DIHED = 5386.0568 1-4 NB = 1823.9777 1-4 EEL = 24363.6834 VDWAALS = 52930.8739 EELEC = -485847.9665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 333762.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318040.4225 EKtot = 78284.9164 EPtot = -396325.3389 BOND = 1474.5674 ANGLE = 3707.4303 DIHED = 5405.1913 1-4 NB = 1766.0689 1-4 EEL = 24376.9714 VDWAALS = 52475.6385 EELEC = -485531.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2539E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 333763.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318040.4661 EKtot = 78251.7994 EPtot = -396292.2655 BOND = 1381.9300 ANGLE = 3677.6571 DIHED = 5416.3338 1-4 NB = 1788.8236 1-4 EEL = 24323.5450 VDWAALS = 52649.7695 EELEC = -485530.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 333764.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318039.9872 EKtot = 78551.5187 EPtot = -396591.5059 BOND = 1361.4802 ANGLE = 3707.4909 DIHED = 5406.1119 1-4 NB = 1781.6024 1-4 EEL = 24385.7916 VDWAALS = 53063.6185 EELEC = -486297.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3206E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 333765.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318040.4261 EKtot = 77898.4347 EPtot = -395938.8608 BOND = 1382.2870 ANGLE = 3687.0670 DIHED = 5414.4367 1-4 NB = 1769.8179 1-4 EEL = 24372.7882 VDWAALS = 52513.3551 EELEC = -485078.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 333766.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318039.2897 EKtot = 78082.8559 EPtot = -396122.1456 BOND = 1429.9205 ANGLE = 3746.4396 DIHED = 5406.9743 1-4 NB = 1773.1034 1-4 EEL = 24382.7909 VDWAALS = 52450.2425 EELEC = -485311.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 333767.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318040.8635 EKtot = 78307.3540 EPtot = -396348.2174 BOND = 1401.7168 ANGLE = 3675.5295 DIHED = 5364.6476 1-4 NB = 1779.3998 1-4 EEL = 24476.9766 VDWAALS = 52266.4269 EELEC = -485312.9146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 333768.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318039.3113 EKtot = 78113.8908 EPtot = -396153.2021 BOND = 1409.2872 ANGLE = 3706.7946 DIHED = 5400.3402 1-4 NB = 1789.2146 1-4 EEL = 24371.8289 VDWAALS = 52637.4164 EELEC = -485468.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 333769.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318040.2671 EKtot = 77899.8961 EPtot = -395940.1632 BOND = 1447.3362 ANGLE = 3640.7151 DIHED = 5392.1051 1-4 NB = 1771.5235 1-4 EEL = 24319.3851 VDWAALS = 52361.5886 EELEC = -484872.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 333770.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318040.5539 EKtot = 78046.6420 EPtot = -396087.1960 BOND = 1347.1624 ANGLE = 3715.0546 DIHED = 5369.4989 1-4 NB = 1793.4660 1-4 EEL = 24480.6335 VDWAALS = 52423.0927 EELEC = -485216.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 333771.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318041.7464 EKtot = 78302.6669 EPtot = -396344.4134 BOND = 1403.5970 ANGLE = 3640.7370 DIHED = 5370.7410 1-4 NB = 1792.9967 1-4 EEL = 24401.8837 VDWAALS = 52633.9707 EELEC = -485588.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 333772.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318041.8748 EKtot = 78078.9172 EPtot = -396120.7920 BOND = 1421.3372 ANGLE = 3687.4201 DIHED = 5375.4275 1-4 NB = 1793.4489 1-4 EEL = 24410.5606 VDWAALS = 52353.9398 EELEC = -485162.9260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 333773.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318040.6799 EKtot = 78084.3162 EPtot = -396124.9961 BOND = 1417.2335 ANGLE = 3657.3130 DIHED = 5394.5662 1-4 NB = 1816.1081 1-4 EEL = 24449.1931 VDWAALS = 52326.9835 EELEC = -485186.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 333774.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318040.9089 EKtot = 78000.5548 EPtot = -396041.4637 BOND = 1403.1719 ANGLE = 3714.0227 DIHED = 5358.6347 1-4 NB = 1818.3199 1-4 EEL = 24376.3625 VDWAALS = 51961.0374 EELEC = -484673.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 333775.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318040.8313 EKtot = 78169.1207 EPtot = -396209.9520 BOND = 1372.6259 ANGLE = 3746.6801 DIHED = 5342.7820 1-4 NB = 1787.1050 1-4 EEL = 24363.4470 VDWAALS = 52573.2463 EELEC = -485395.8383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 333776.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318041.2808 EKtot = 78136.7704 EPtot = -396178.0512 BOND = 1386.8610 ANGLE = 3683.0445 DIHED = 5397.6263 1-4 NB = 1779.2139 1-4 EEL = 24356.8603 VDWAALS = 52447.7406 EELEC = -485229.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 333777.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318041.5938 EKtot = 78207.3611 EPtot = -396248.9549 BOND = 1381.3375 ANGLE = 3684.6369 DIHED = 5444.6414 1-4 NB = 1788.9426 1-4 EEL = 24427.5075 VDWAALS = 52000.9761 EELEC = -484976.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 333778.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318043.0119 EKtot = 78130.1818 EPtot = -396173.1938 BOND = 1363.8007 ANGLE = 3604.2883 DIHED = 5417.5023 1-4 NB = 1814.9436 1-4 EEL = 24354.8571 VDWAALS = 52422.7857 EELEC = -485151.3715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 333779.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318043.1140 EKtot = 78115.9918 EPtot = -396159.1058 BOND = 1383.7617 ANGLE = 3675.4527 DIHED = 5473.0434 1-4 NB = 1784.8463 1-4 EEL = 24357.7324 VDWAALS = 52579.0351 EELEC = -485412.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 333780.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -318043.1093 EKtot = 78768.9624 EPtot = -396812.0717 BOND = 1394.9625 ANGLE = 3635.1226 DIHED = 5378.0706 1-4 NB = 1782.9338 1-4 EEL = 24379.3457 VDWAALS = 52683.6196 EELEC = -486066.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 333781.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318041.0985 EKtot = 78269.1644 EPtot = -396310.2629 BOND = 1362.6853 ANGLE = 3780.1745 DIHED = 5413.1536 1-4 NB = 1776.5227 1-4 EEL = 24397.2144 VDWAALS = 52463.7463 EELEC = -485503.7597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 333782.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318041.4065 EKtot = 78257.3546 EPtot = -396298.7612 BOND = 1371.2242 ANGLE = 3702.0570 DIHED = 5371.3535 1-4 NB = 1809.6371 1-4 EEL = 24414.1472 VDWAALS = 52744.1306 EELEC = -485711.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 333783.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318040.4030 EKtot = 78122.4582 EPtot = -396162.8612 BOND = 1392.2982 ANGLE = 3747.8083 DIHED = 5333.7114 1-4 NB = 1796.4530 1-4 EEL = 24505.4110 VDWAALS = 51904.4436 EELEC = -484842.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 333784.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318039.2794 EKtot = 78125.8912 EPtot = -396165.1706 BOND = 1379.3979 ANGLE = 3649.5332 DIHED = 5379.1518 1-4 NB = 1811.7329 1-4 EEL = 24403.9913 VDWAALS = 52780.1166 EELEC = -485569.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 333785.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318041.0387 EKtot = 78244.6560 EPtot = -396285.6947 BOND = 1357.7600 ANGLE = 3678.3964 DIHED = 5380.0036 1-4 NB = 1801.0187 1-4 EEL = 24410.9188 VDWAALS = 52509.2797 EELEC = -485423.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 333786.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318040.4710 EKtot = 78165.5159 EPtot = -396205.9869 BOND = 1414.9135 ANGLE = 3645.9619 DIHED = 5410.4957 1-4 NB = 1801.4614 1-4 EEL = 24473.1532 VDWAALS = 52267.5511 EELEC = -485219.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 333787.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318040.6973 EKtot = 78330.0992 EPtot = -396370.7965 BOND = 1364.8213 ANGLE = 3700.2201 DIHED = 5404.3119 1-4 NB = 1801.2608 1-4 EEL = 24410.0635 VDWAALS = 52720.6744 EELEC = -485772.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 333788.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318041.1065 EKtot = 78169.5962 EPtot = -396210.7027 BOND = 1459.5676 ANGLE = 3659.5084 DIHED = 5369.3143 1-4 NB = 1756.9410 1-4 EEL = 24337.9663 VDWAALS = 52768.7504 EELEC = -485562.7507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 333789.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318039.6172 EKtot = 77840.0515 EPtot = -395879.6686 BOND = 1350.6172 ANGLE = 3745.1557 DIHED = 5421.5640 1-4 NB = 1791.9682 1-4 EEL = 24407.7389 VDWAALS = 53103.7945 EELEC = -485700.5072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 333790.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318041.8532 EKtot = 78212.1869 EPtot = -396254.0401 BOND = 1366.7815 ANGLE = 3667.6406 DIHED = 5393.6688 1-4 NB = 1770.3688 1-4 EEL = 24329.0108 VDWAALS = 52375.7163 EELEC = -485157.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 333791.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318040.9181 EKtot = 78127.1744 EPtot = -396168.0925 BOND = 1373.0686 ANGLE = 3715.2222 DIHED = 5420.3344 1-4 NB = 1802.8038 1-4 EEL = 24438.0457 VDWAALS = 52844.5761 EELEC = -485762.1433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 333792.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318040.8859 EKtot = 78129.4822 EPtot = -396170.3682 BOND = 1377.0167 ANGLE = 3727.6319 DIHED = 5417.0031 1-4 NB = 1800.7946 1-4 EEL = 24364.6059 VDWAALS = 52171.1872 EELEC = -485028.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 333793.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318040.5518 EKtot = 78018.0879 EPtot = -396058.6398 BOND = 1402.0681 ANGLE = 3667.3662 DIHED = 5389.5311 1-4 NB = 1782.3843 1-4 EEL = 24353.4095 VDWAALS = 52270.3510 EELEC = -484923.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 333794.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318042.5516 EKtot = 78077.7490 EPtot = -396120.3006 BOND = 1395.6687 ANGLE = 3680.2699 DIHED = 5379.5848 1-4 NB = 1815.1950 1-4 EEL = 24397.0977 VDWAALS = 52822.5336 EELEC = -485610.6503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 333795.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318039.7241 EKtot = 78116.9199 EPtot = -396156.6440 BOND = 1376.6245 ANGLE = 3745.2550 DIHED = 5425.3637 1-4 NB = 1808.1993 1-4 EEL = 24410.4817 VDWAALS = 52413.6791 EELEC = -485336.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 333796.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318039.3736 EKtot = 78031.0238 EPtot = -396070.3974 BOND = 1394.4091 ANGLE = 3593.4265 DIHED = 5396.0264 1-4 NB = 1785.2924 1-4 EEL = 24391.0796 VDWAALS = 52404.1690 EELEC = -485034.8003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 333797.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318040.5479 EKtot = 77673.9676 EPtot = -395714.5155 BOND = 1372.8271 ANGLE = 3726.5730 DIHED = 5427.3003 1-4 NB = 1792.5475 1-4 EEL = 24438.9254 VDWAALS = 51943.8228 EELEC = -484416.5115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 333798.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318042.3900 EKtot = 78402.9707 EPtot = -396445.3607 BOND = 1379.2433 ANGLE = 3684.5852 DIHED = 5411.2574 1-4 NB = 1786.3774 1-4 EEL = 24350.9824 VDWAALS = 52813.6419 EELEC = -485871.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 333799.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318041.6191 EKtot = 78362.2703 EPtot = -396403.8894 BOND = 1363.0249 ANGLE = 3677.4940 DIHED = 5418.6246 1-4 NB = 1795.4110 1-4 EEL = 24406.2717 VDWAALS = 52341.4767 EELEC = -485406.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 333800.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318039.5937 EKtot = 78002.9431 EPtot = -396042.5367 BOND = 1371.7820 ANGLE = 3725.0252 DIHED = 5401.5518 1-4 NB = 1787.1561 1-4 EEL = 24386.2733 VDWAALS = 52428.7273 EELEC = -485143.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 333800.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318041.3238 EKtot = 78148.0143 EPtot = -396189.3381 BOND = 1393.0145 ANGLE = 3692.1749 DIHED = 5396.3897 1-4 NB = 1794.1830 1-4 EEL = 24360.0472 VDWAALS = 52436.5001 EELEC = -485261.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7837E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 333800.000 TEMP(K) = 0.65 PRESS = 0.0 Etot = 1.0792 EKtot = 169.0719 EPtot = 169.3818 BOND = 30.9877 ANGLE = 45.5773 DIHED = 25.7120 1-4 NB = 17.6828 1-4 EEL = 45.8896 VDWAALS = 303.6571 EELEC = 369.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1470 Ewald error estimate: 0.4436E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8456.26 29.29 | Nonbond 19674.35 68.14 | Bond 3.97 0.01 | Angle 29.49 0.10 | Dihedral 118.38 0.41 | Shake 162.30 0.56 | RunMD 426.15 1.48 | Other 1.21 0.00 | ------------------------------ | Total 28872.10 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 896.55 3.11 | Build List 920.01 3.19 | --------------------------------- | Total 1816.56 6.29 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11384.34 39.43 | Exclude Masked 254.13 0.88 | Other 1260.38 4.37 | --------------------------------- | Total 12898.84 44.68 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 336.46 1.17 | Grid Charges 277.14 0.96 | Scalar Sum 1305.67 4.52 | Gradient Sum 457.27 1.58 | FFT 2526.62 8.75 | --------------------------------- | Total 4903.17 16.98 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.17 0.16 | Image Reassign 9.03 0.03 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 55.25 0.19 | Master Setup CPU time: 1.01 seconds | Master NonSetup CPU time: 30409.07 seconds | Master Total CPU time: 30410.08 seconds 8.45 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 30493 seconds | Master Total wall time: 30494 seconds 8.47 hours