------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/22/2009 at 14:25:49 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod386.out | INPCRD: 123_1SVT_chainA_apo_prod385.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod386.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod386.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 =378800.000 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) = 378801.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318000.5993 EKtot = 78294.8014 EPtot = -396295.4007 BOND = 1386.8511 ANGLE = 3651.2607 DIHED = 5413.5236 1-4 NB = 1772.4299 1-4 EEL = 24313.6593 VDWAALS = 52255.9716 EELEC = -485089.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 378802.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317998.1473 EKtot = 78068.2897 EPtot = -396066.4370 BOND = 1398.6230 ANGLE = 3698.5165 DIHED = 5386.8660 1-4 NB = 1794.0446 1-4 EEL = 24366.1951 VDWAALS = 52565.2105 EELEC = -485275.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 378803.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318000.5487 EKtot = 78347.4416 EPtot = -396347.9903 BOND = 1366.5401 ANGLE = 3754.8616 DIHED = 5403.4700 1-4 NB = 1772.9417 1-4 EEL = 24324.1648 VDWAALS = 52793.8034 EELEC = -485763.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 378804.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317998.4106 EKtot = 78161.4524 EPtot = -396159.8631 BOND = 1383.1764 ANGLE = 3738.5116 DIHED = 5388.5739 1-4 NB = 1799.6026 1-4 EEL = 24303.9316 VDWAALS = 52541.7332 EELEC = -485315.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 378805.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -317997.1689 EKtot = 78434.2092 EPtot = -396431.3782 BOND = 1464.9085 ANGLE = 3604.4863 DIHED = 5431.2879 1-4 NB = 1775.6864 1-4 EEL = 24275.9998 VDWAALS = 52332.1399 EELEC = -485315.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 378806.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317997.3711 EKtot = 77977.7267 EPtot = -395975.0978 BOND = 1387.1317 ANGLE = 3652.7993 DIHED = 5449.8455 1-4 NB = 1796.0995 1-4 EEL = 24405.3792 VDWAALS = 52451.8965 EELEC = -485118.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 378807.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317998.6537 EKtot = 77962.1717 EPtot = -395960.8254 BOND = 1405.8616 ANGLE = 3701.1314 DIHED = 5406.9708 1-4 NB = 1805.3311 1-4 EEL = 24280.9215 VDWAALS = 52603.0134 EELEC = -485164.0550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 378808.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317997.5572 EKtot = 77988.9899 EPtot = -395986.5472 BOND = 1387.6695 ANGLE = 3705.8246 DIHED = 5368.5177 1-4 NB = 1827.5881 1-4 EEL = 24305.0451 VDWAALS = 52133.1636 EELEC = -484714.3557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 378809.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317998.6165 EKtot = 78211.6177 EPtot = -396210.2342 BOND = 1342.2212 ANGLE = 3715.3062 DIHED = 5383.0474 1-4 NB = 1789.1655 1-4 EEL = 24248.6606 VDWAALS = 52596.3698 EELEC = -485285.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 378810.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317998.2686 EKtot = 78103.7361 EPtot = -396102.0046 BOND = 1384.4131 ANGLE = 3730.5972 DIHED = 5450.7317 1-4 NB = 1773.7462 1-4 EEL = 24291.7554 VDWAALS = 52600.4778 EELEC = -485333.7261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 378811.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317999.0730 EKtot = 78086.5301 EPtot = -396085.6031 BOND = 1368.2557 ANGLE = 3672.1742 DIHED = 5401.1660 1-4 NB = 1804.0727 1-4 EEL = 24244.5897 VDWAALS = 52661.7986 EELEC = -485237.6599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 378812.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317998.5558 EKtot = 77939.1154 EPtot = -395937.6713 BOND = 1395.4278 ANGLE = 3714.6904 DIHED = 5394.8003 1-4 NB = 1771.1815 1-4 EEL = 24302.4695 VDWAALS = 51980.6259 EELEC = -484496.8666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 378813.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -317998.9500 EKtot = 78347.7089 EPtot = -396346.6589 BOND = 1366.1228 ANGLE = 3738.1707 DIHED = 5415.7984 1-4 NB = 1802.9576 1-4 EEL = 24392.2866 VDWAALS = 52223.5892 EELEC = -485285.5842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 378814.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317998.2239 EKtot = 78189.2406 EPtot = -396187.4645 BOND = 1396.9797 ANGLE = 3697.9359 DIHED = 5383.8441 1-4 NB = 1797.9187 1-4 EEL = 24355.9952 VDWAALS = 52318.3328 EELEC = -485138.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5630E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 378815.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317998.4629 EKtot = 77988.8147 EPtot = -395987.2776 BOND = 1443.4993 ANGLE = 3723.0106 DIHED = 5385.1193 1-4 NB = 1791.0823 1-4 EEL = 24407.4639 VDWAALS = 52245.7167 EELEC = -484983.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 378816.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -317999.9081 EKtot = 78363.5650 EPtot = -396363.4731 BOND = 1450.7868 ANGLE = 3685.6868 DIHED = 5345.0120 1-4 NB = 1791.3021 1-4 EEL = 24333.1261 VDWAALS = 52573.3966 EELEC = -485542.7834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 378817.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317998.3484 EKtot = 78171.5719 EPtot = -396169.9204 BOND = 1358.4782 ANGLE = 3682.3523 DIHED = 5376.7332 1-4 NB = 1798.0087 1-4 EEL = 24405.4301 VDWAALS = 52528.7548 EELEC = -485319.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 378818.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -317999.8870 EKtot = 78384.6398 EPtot = -396384.5268 BOND = 1361.8779 ANGLE = 3739.5991 DIHED = 5372.5275 1-4 NB = 1752.4833 1-4 EEL = 24278.6172 VDWAALS = 52682.2923 EELEC = -485571.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 378819.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317999.0164 EKtot = 78139.8582 EPtot = -396138.8747 BOND = 1407.8681 ANGLE = 3743.0224 DIHED = 5395.9226 1-4 NB = 1782.1699 1-4 EEL = 24341.0997 VDWAALS = 52671.8585 EELEC = -485480.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 378820.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317998.3329 EKtot = 77962.7405 EPtot = -395961.0733 BOND = 1424.1410 ANGLE = 3730.8865 DIHED = 5404.6225 1-4 NB = 1799.8540 1-4 EEL = 24345.1885 VDWAALS = 51872.1847 EELEC = -484537.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 378821.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317998.0394 EKtot = 77941.7219 EPtot = -395939.7614 BOND = 1393.7847 ANGLE = 3712.8287 DIHED = 5397.8422 1-4 NB = 1786.4867 1-4 EEL = 24390.4172 VDWAALS = 52867.0750 EELEC = -485488.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 378822.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -317997.7606 EKtot = 77992.4742 EPtot = -395990.2348 BOND = 1351.7403 ANGLE = 3776.1369 DIHED = 5433.9879 1-4 NB = 1790.1632 1-4 EEL = 24348.1653 VDWAALS = 52212.9538 EELEC = -484903.3822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 378823.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317998.8457 EKtot = 78178.4970 EPtot = -396177.3427 BOND = 1338.4415 ANGLE = 3684.3895 DIHED = 5422.4339 1-4 NB = 1839.7675 1-4 EEL = 24361.2207 VDWAALS = 52329.9710 EELEC = -485153.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5509E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 378824.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -317997.8786 EKtot = 77883.1809 EPtot = -395881.0595 BOND = 1429.0580 ANGLE = 3639.3068 DIHED = 5361.7565 1-4 NB = 1787.0589 1-4 EEL = 24394.4878 VDWAALS = 51823.6129 EELEC = -484316.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 378825.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317999.7511 EKtot = 78143.1830 EPtot = -396142.9341 BOND = 1348.6104 ANGLE = 3633.5276 DIHED = 5394.7285 1-4 NB = 1780.2373 1-4 EEL = 24368.1630 VDWAALS = 52676.5796 EELEC = -485344.7806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 378826.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -317997.5125 EKtot = 77880.0275 EPtot = -395877.5401 BOND = 1389.6672 ANGLE = 3751.4060 DIHED = 5389.0936 1-4 NB = 1775.7924 1-4 EEL = 24388.3734 VDWAALS = 52088.7521 EELEC = -484660.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 378827.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317998.9662 EKtot = 78308.0498 EPtot = -396307.0159 BOND = 1385.7313 ANGLE = 3645.3298 DIHED = 5378.0454 1-4 NB = 1774.9133 1-4 EEL = 24357.7469 VDWAALS = 52428.3896 EELEC = -485277.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 378828.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317998.8770 EKtot = 78283.1584 EPtot = -396282.0354 BOND = 1345.7264 ANGLE = 3662.2076 DIHED = 5398.1950 1-4 NB = 1814.2727 1-4 EEL = 24304.9531 VDWAALS = 52739.8082 EELEC = -485547.1984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 378829.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -317999.7895 EKtot = 78326.3762 EPtot = -396326.1657 BOND = 1348.0814 ANGLE = 3700.8356 DIHED = 5373.5482 1-4 NB = 1823.7428 1-4 EEL = 24353.1868 VDWAALS = 52102.5637 EELEC = -485028.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 378830.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317998.0345 EKtot = 78087.6080 EPtot = -396085.6424 BOND = 1427.3653 ANGLE = 3690.9789 DIHED = 5383.5775 1-4 NB = 1812.5899 1-4 EEL = 24334.2628 VDWAALS = 52114.2160 EELEC = -484848.6328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 378831.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317999.2333 EKtot = 78025.7158 EPtot = -396024.9491 BOND = 1386.3087 ANGLE = 3704.3535 DIHED = 5402.6405 1-4 NB = 1803.3663 1-4 EEL = 24356.5295 VDWAALS = 52491.7343 EELEC = -485169.8819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 378832.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318001.3243 EKtot = 78289.1537 EPtot = -396290.4780 BOND = 1421.6138 ANGLE = 3657.2362 DIHED = 5389.0337 1-4 NB = 1792.7040 1-4 EEL = 24274.9064 VDWAALS = 52979.3456 EELEC = -485805.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 378833.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318000.7598 EKtot = 78351.8919 EPtot = -396352.6518 BOND = 1405.6957 ANGLE = 3728.8601 DIHED = 5391.0301 1-4 NB = 1775.7763 1-4 EEL = 24249.2596 VDWAALS = 52741.1501 EELEC = -485644.4236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 378834.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317999.3016 EKtot = 78160.8964 EPtot = -396160.1980 BOND = 1418.3473 ANGLE = 3671.5334 DIHED = 5369.3795 1-4 NB = 1771.2290 1-4 EEL = 24389.3975 VDWAALS = 52314.7874 EELEC = -485094.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 378835.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317998.4282 EKtot = 78061.7504 EPtot = -396060.1787 BOND = 1397.8725 ANGLE = 3693.8998 DIHED = 5374.5940 1-4 NB = 1787.0933 1-4 EEL = 24338.4659 VDWAALS = 52347.8765 EELEC = -484999.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 378836.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317999.8194 EKtot = 78320.3389 EPtot = -396320.1583 BOND = 1388.4057 ANGLE = 3697.4954 DIHED = 5343.1385 1-4 NB = 1833.0940 1-4 EEL = 24365.1013 VDWAALS = 52074.5651 EELEC = -485021.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 378837.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317999.3022 EKtot = 78436.0450 EPtot = -396435.3472 BOND = 1366.3778 ANGLE = 3679.1919 DIHED = 5394.3043 1-4 NB = 1800.2610 1-4 EEL = 24332.0999 VDWAALS = 52158.5660 EELEC = -485166.1479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6037E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 378838.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -317999.0316 EKtot = 78167.4109 EPtot = -396166.4426 BOND = 1416.3254 ANGLE = 3717.9426 DIHED = 5378.0781 1-4 NB = 1775.1129 1-4 EEL = 24355.5560 VDWAALS = 52354.3859 EELEC = -485163.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 378839.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318001.1841 EKtot = 78255.1058 EPtot = -396256.2899 BOND = 1406.2443 ANGLE = 3720.9523 DIHED = 5345.0938 1-4 NB = 1805.4996 1-4 EEL = 24411.8624 VDWAALS = 52322.8744 EELEC = -485268.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 378840.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317999.7123 EKtot = 78277.8817 EPtot = -396277.5940 BOND = 1365.5645 ANGLE = 3731.8085 DIHED = 5357.5280 1-4 NB = 1783.5967 1-4 EEL = 24358.0065 VDWAALS = 52459.4975 EELEC = -485333.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 378841.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317998.4443 EKtot = 78081.5985 EPtot = -396080.0428 BOND = 1363.9637 ANGLE = 3701.3349 DIHED = 5370.6372 1-4 NB = 1781.4703 1-4 EEL = 24342.7011 VDWAALS = 52805.7017 EELEC = -485445.8516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 378842.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318000.2409 EKtot = 78325.3627 EPtot = -396325.6035 BOND = 1352.7421 ANGLE = 3686.0051 DIHED = 5360.5828 1-4 NB = 1786.5411 1-4 EEL = 24352.8280 VDWAALS = 52750.2166 EELEC = -485614.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 378843.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317998.9622 EKtot = 78152.1566 EPtot = -396151.1188 BOND = 1395.1789 ANGLE = 3738.9205 DIHED = 5374.4536 1-4 NB = 1771.8340 1-4 EEL = 24327.1182 VDWAALS = 52915.7865 EELEC = -485674.4105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 378844.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -317998.1245 EKtot = 77878.8309 EPtot = -395876.9554 BOND = 1388.1458 ANGLE = 3723.3057 DIHED = 5404.3817 1-4 NB = 1808.6096 1-4 EEL = 24368.0032 VDWAALS = 52208.4527 EELEC = -484777.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 378845.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317998.1536 EKtot = 78059.7904 EPtot = -396057.9440 BOND = 1382.7974 ANGLE = 3762.0166 DIHED = 5362.8192 1-4 NB = 1770.6818 1-4 EEL = 24350.4350 VDWAALS = 52977.4025 EELEC = -485664.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 378846.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317998.7834 EKtot = 78052.7737 EPtot = -396051.5572 BOND = 1363.5332 ANGLE = 3731.4008 DIHED = 5397.3288 1-4 NB = 1804.4097 1-4 EEL = 24323.7449 VDWAALS = 52621.1198 EELEC = -485293.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 378847.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318000.6775 EKtot = 77977.6674 EPtot = -395978.3449 BOND = 1402.7970 ANGLE = 3643.8805 DIHED = 5409.2025 1-4 NB = 1764.7852 1-4 EEL = 24343.9464 VDWAALS = 52169.0080 EELEC = -484711.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 378848.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317998.7205 EKtot = 78106.0256 EPtot = -396104.7461 BOND = 1474.3364 ANGLE = 3625.0180 DIHED = 5336.9175 1-4 NB = 1767.8410 1-4 EEL = 24370.6949 VDWAALS = 52339.6766 EELEC = -485019.2306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 378849.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317997.9536 EKtot = 78276.0324 EPtot = -396273.9860 BOND = 1402.6804 ANGLE = 3716.8779 DIHED = 5357.5102 1-4 NB = 1789.6071 1-4 EEL = 24316.8505 VDWAALS = 52560.3366 EELEC = -485417.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 378850.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318000.4031 EKtot = 78418.9189 EPtot = -396419.3220 BOND = 1345.1314 ANGLE = 3622.5373 DIHED = 5364.0839 1-4 NB = 1788.8955 1-4 EEL = 24321.5590 VDWAALS = 52609.2065 EELEC = -485470.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 378851.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317999.9163 EKtot = 78180.7878 EPtot = -396180.7041 BOND = 1401.7433 ANGLE = 3738.7538 DIHED = 5368.2955 1-4 NB = 1797.5956 1-4 EEL = 24338.0945 VDWAALS = 52952.8051 EELEC = -485777.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 378852.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317998.6384 EKtot = 77960.6889 EPtot = -395959.3273 BOND = 1373.4299 ANGLE = 3729.9137 DIHED = 5415.2378 1-4 NB = 1805.3305 1-4 EEL = 24416.7829 VDWAALS = 52442.0278 EELEC = -485142.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 378853.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317998.8598 EKtot = 78101.0338 EPtot = -396099.8937 BOND = 1430.3549 ANGLE = 3687.3896 DIHED = 5381.7710 1-4 NB = 1787.0870 1-4 EEL = 24299.9058 VDWAALS = 52271.6732 EELEC = -484958.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 378854.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317997.6824 EKtot = 78294.2336 EPtot = -396291.9160 BOND = 1408.6057 ANGLE = 3757.4212 DIHED = 5351.7990 1-4 NB = 1783.5771 1-4 EEL = 24359.2733 VDWAALS = 52657.7340 EELEC = -485610.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 378855.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -317998.6009 EKtot = 78379.8383 EPtot = -396378.4392 BOND = 1356.2330 ANGLE = 3761.3011 DIHED = 5389.3667 1-4 NB = 1790.0510 1-4 EEL = 24431.9864 VDWAALS = 52507.2643 EELEC = -485614.6416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3898E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 378856.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -317998.0161 EKtot = 77867.6923 EPtot = -395865.7083 BOND = 1381.5332 ANGLE = 3775.8030 DIHED = 5392.1032 1-4 NB = 1766.4481 1-4 EEL = 24285.7474 VDWAALS = 52219.6417 EELEC = -484686.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 378857.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317999.7742 EKtot = 78154.4375 EPtot = -396154.2116 BOND = 1377.1290 ANGLE = 3777.3795 DIHED = 5386.7827 1-4 NB = 1771.2165 1-4 EEL = 24289.3227 VDWAALS = 51980.8458 EELEC = -484736.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 378858.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317998.2779 EKtot = 78140.4514 EPtot = -396138.7292 BOND = 1395.7467 ANGLE = 3721.2927 DIHED = 5396.2318 1-4 NB = 1809.3736 1-4 EEL = 24320.9715 VDWAALS = 52770.7865 EELEC = -485553.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 378859.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -317998.8752 EKtot = 78433.1718 EPtot = -396432.0470 BOND = 1398.5154 ANGLE = 3764.2444 DIHED = 5414.7248 1-4 NB = 1793.4780 1-4 EEL = 24324.7249 VDWAALS = 52492.1504 EELEC = -485619.8849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 378860.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318000.9707 EKtot = 78087.0975 EPtot = -396088.0682 BOND = 1398.5463 ANGLE = 3773.4921 DIHED = 5387.7121 1-4 NB = 1767.6713 1-4 EEL = 24299.2597 VDWAALS = 52512.4132 EELEC = -485227.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 378861.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317999.9449 EKtot = 78106.4236 EPtot = -396106.3685 BOND = 1339.1346 ANGLE = 3876.1075 DIHED = 5380.8292 1-4 NB = 1814.1905 1-4 EEL = 24352.8468 VDWAALS = 52414.5328 EELEC = -485284.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 378862.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317999.6797 EKtot = 78239.3744 EPtot = -396239.0541 BOND = 1400.7507 ANGLE = 3763.7950 DIHED = 5343.5172 1-4 NB = 1790.5389 1-4 EEL = 24288.0714 VDWAALS = 52587.9950 EELEC = -485413.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 378863.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317998.4927 EKtot = 78060.7444 EPtot = -396059.2370 BOND = 1418.6928 ANGLE = 3778.7277 DIHED = 5382.0062 1-4 NB = 1755.2410 1-4 EEL = 24293.2502 VDWAALS = 52375.8823 EELEC = -485063.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 378864.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -318000.1395 EKtot = 78548.8812 EPtot = -396549.0207 BOND = 1437.5324 ANGLE = 3672.2971 DIHED = 5395.8230 1-4 NB = 1761.1020 1-4 EEL = 24306.5233 VDWAALS = 52129.8897 EELEC = -485252.1883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 378865.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317997.8373 EKtot = 77963.1040 EPtot = -395960.9414 BOND = 1390.0150 ANGLE = 3771.3326 DIHED = 5378.8568 1-4 NB = 1817.8045 1-4 EEL = 24322.2246 VDWAALS = 52122.1896 EELEC = -484763.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 378866.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -317997.0351 EKtot = 77769.4640 EPtot = -395766.4991 BOND = 1411.6886 ANGLE = 3840.0893 DIHED = 5450.9904 1-4 NB = 1802.7053 1-4 EEL = 24362.6394 VDWAALS = 52154.4013 EELEC = -484789.0133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 378867.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317998.6018 EKtot = 78172.4790 EPtot = -396171.0808 BOND = 1475.1848 ANGLE = 3707.3934 DIHED = 5409.6167 1-4 NB = 1788.7466 1-4 EEL = 24288.5287 VDWAALS = 52729.6960 EELEC = -485570.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 378868.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317998.3211 EKtot = 78151.7774 EPtot = -396150.0985 BOND = 1389.6568 ANGLE = 3731.9936 DIHED = 5406.9699 1-4 NB = 1802.0178 1-4 EEL = 24324.2172 VDWAALS = 52799.3882 EELEC = -485604.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 378869.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317998.4518 EKtot = 77916.3709 EPtot = -395914.8226 BOND = 1427.3855 ANGLE = 3718.2495 DIHED = 5402.4437 1-4 NB = 1751.7219 1-4 EEL = 24343.5368 VDWAALS = 52532.2903 EELEC = -485090.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 378870.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317998.8879 EKtot = 78071.4439 EPtot = -396070.3318 BOND = 1421.9393 ANGLE = 3737.2117 DIHED = 5389.7446 1-4 NB = 1758.9012 1-4 EEL = 24273.7372 VDWAALS = 52732.5296 EELEC = -485384.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 378871.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317999.0185 EKtot = 78264.0140 EPtot = -396263.0325 BOND = 1385.3307 ANGLE = 3810.6000 DIHED = 5422.8418 1-4 NB = 1781.8708 1-4 EEL = 24223.9755 VDWAALS = 52393.3015 EELEC = -485280.9528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 378872.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317999.1709 EKtot = 78311.9492 EPtot = -396311.1201 BOND = 1377.3466 ANGLE = 3717.4636 DIHED = 5412.8217 1-4 NB = 1783.7325 1-4 EEL = 24344.6722 VDWAALS = 52997.0607 EELEC = -485944.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 378873.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317998.1571 EKtot = 78087.2753 EPtot = -396085.4324 BOND = 1392.5042 ANGLE = 3736.5712 DIHED = 5364.8838 1-4 NB = 1806.8891 1-4 EEL = 24337.7746 VDWAALS = 52339.6858 EELEC = -485063.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 378874.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317998.0092 EKtot = 78014.9637 EPtot = -396012.9729 BOND = 1397.9789 ANGLE = 3719.4274 DIHED = 5383.6211 1-4 NB = 1799.3982 1-4 EEL = 24260.6063 VDWAALS = 52385.2789 EELEC = -484959.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 378875.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317998.3839 EKtot = 78387.1711 EPtot = -396385.5550 BOND = 1411.8909 ANGLE = 3779.1845 DIHED = 5378.8976 1-4 NB = 1774.9334 1-4 EEL = 24366.6950 VDWAALS = 52161.7213 EELEC = -485258.8777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 378876.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317999.7328 EKtot = 78275.1398 EPtot = -396274.8726 BOND = 1416.8245 ANGLE = 3695.0728 DIHED = 5403.6818 1-4 NB = 1777.2917 1-4 EEL = 24343.1546 VDWAALS = 52305.6044 EELEC = -485216.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 378877.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317998.5649 EKtot = 78314.9800 EPtot = -396313.5449 BOND = 1446.9515 ANGLE = 3702.9025 DIHED = 5403.0871 1-4 NB = 1787.2604 1-4 EEL = 24286.7708 VDWAALS = 52406.3778 EELEC = -485346.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 378878.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317999.0461 EKtot = 78037.8698 EPtot = -396036.9159 BOND = 1411.9503 ANGLE = 3717.2359 DIHED = 5401.5531 1-4 NB = 1810.8746 1-4 EEL = 24330.2371 VDWAALS = 52325.4770 EELEC = -485034.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 378879.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317996.5664 EKtot = 77889.6616 EPtot = -395886.2280 BOND = 1443.4616 ANGLE = 3724.3369 DIHED = 5381.0800 1-4 NB = 1765.7504 1-4 EEL = 24312.4874 VDWAALS = 51947.9018 EELEC = -484461.2462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 378880.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -317998.3402 EKtot = 77883.5204 EPtot = -395881.8606 BOND = 1397.5856 ANGLE = 3687.2827 DIHED = 5369.4098 1-4 NB = 1822.9928 1-4 EEL = 24359.0411 VDWAALS = 51979.9270 EELEC = -484498.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 378881.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317998.1162 EKtot = 78168.3753 EPtot = -396166.4915 BOND = 1435.8460 ANGLE = 3714.4969 DIHED = 5346.8124 1-4 NB = 1760.1317 1-4 EEL = 24394.6109 VDWAALS = 52661.4751 EELEC = -485479.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 378882.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317999.7503 EKtot = 78319.3273 EPtot = -396319.0776 BOND = 1366.0824 ANGLE = 3657.3475 DIHED = 5381.4963 1-4 NB = 1805.4356 1-4 EEL = 24390.2455 VDWAALS = 52542.2462 EELEC = -485461.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 378883.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317998.4588 EKtot = 78237.8319 EPtot = -396236.2907 BOND = 1396.3792 ANGLE = 3711.9157 DIHED = 5388.5344 1-4 NB = 1779.4104 1-4 EEL = 24322.5111 VDWAALS = 52525.8920 EELEC = -485360.9334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 378884.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317998.4691 EKtot = 78189.6459 EPtot = -396188.1150 BOND = 1407.3941 ANGLE = 3750.0937 DIHED = 5413.0625 1-4 NB = 1771.9212 1-4 EEL = 24270.1044 VDWAALS = 52658.7758 EELEC = -485459.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 378885.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317998.9244 EKtot = 78254.3509 EPtot = -396253.2753 BOND = 1422.3325 ANGLE = 3683.0902 DIHED = 5393.4203 1-4 NB = 1793.1823 1-4 EEL = 24316.7717 VDWAALS = 52295.5728 EELEC = -485157.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 378886.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317998.9587 EKtot = 78186.2912 EPtot = -396185.2499 BOND = 1390.7179 ANGLE = 3649.0998 DIHED = 5420.4456 1-4 NB = 1791.2707 1-4 EEL = 24353.5662 VDWAALS = 51805.3794 EELEC = -484595.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 378887.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317998.8075 EKtot = 78211.8333 EPtot = -396210.6408 BOND = 1343.3678 ANGLE = 3685.9125 DIHED = 5440.8349 1-4 NB = 1797.5215 1-4 EEL = 24375.6416 VDWAALS = 52258.0547 EELEC = -485111.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 378888.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317996.2818 EKtot = 78082.1753 EPtot = -396078.4571 BOND = 1437.6365 ANGLE = 3717.2517 DIHED = 5376.4742 1-4 NB = 1798.9164 1-4 EEL = 24370.2577 VDWAALS = 52348.7219 EELEC = -485127.7154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 378889.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317999.8613 EKtot = 78139.3745 EPtot = -396139.2358 BOND = 1401.8739 ANGLE = 3654.5311 DIHED = 5409.3573 1-4 NB = 1781.1804 1-4 EEL = 24308.2368 VDWAALS = 52480.4491 EELEC = -485174.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 378890.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318000.4564 EKtot = 78381.3208 EPtot = -396381.7772 BOND = 1397.1139 ANGLE = 3712.7163 DIHED = 5404.4239 1-4 NB = 1767.4913 1-4 EEL = 24337.2215 VDWAALS = 52727.3372 EELEC = -485728.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 378891.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317998.9401 EKtot = 78072.3024 EPtot = -396071.2426 BOND = 1378.4823 ANGLE = 3764.4775 DIHED = 5418.1213 1-4 NB = 1781.5447 1-4 EEL = 24330.2099 VDWAALS = 51820.8110 EELEC = -484564.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 378892.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317997.9120 EKtot = 78067.3892 EPtot = -396065.3012 BOND = 1390.3197 ANGLE = 3730.9456 DIHED = 5402.8203 1-4 NB = 1815.8964 1-4 EEL = 24313.8175 VDWAALS = 52875.1509 EELEC = -485594.2515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 378893.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317998.4622 EKtot = 78215.5914 EPtot = -396214.0536 BOND = 1399.4238 ANGLE = 3664.5873 DIHED = 5399.9875 1-4 NB = 1803.9804 1-4 EEL = 24333.5595 VDWAALS = 52614.8569 EELEC = -485430.4490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 378894.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317998.0102 EKtot = 78089.1872 EPtot = -396087.1974 BOND = 1398.5124 ANGLE = 3802.1284 DIHED = 5409.5813 1-4 NB = 1779.0516 1-4 EEL = 24316.8508 VDWAALS = 52728.3929 EELEC = -485521.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 378895.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317999.0943 EKtot = 78231.7583 EPtot = -396230.8526 BOND = 1380.7249 ANGLE = 3795.2235 DIHED = 5389.6444 1-4 NB = 1806.5576 1-4 EEL = 24376.8197 VDWAALS = 51995.9001 EELEC = -484975.7228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 378896.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -317998.5413 EKtot = 77886.1646 EPtot = -395884.7059 BOND = 1416.4768 ANGLE = 3787.2691 DIHED = 5391.0285 1-4 NB = 1787.4139 1-4 EEL = 24411.7349 VDWAALS = 52183.4186 EELEC = -484862.0478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 378897.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317999.2961 EKtot = 78026.5161 EPtot = -396025.8122 BOND = 1416.8759 ANGLE = 3682.2102 DIHED = 5385.6809 1-4 NB = 1817.2735 1-4 EEL = 24402.4703 VDWAALS = 52660.5568 EELEC = -485390.8798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 378898.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318001.4428 EKtot = 78215.6004 EPtot = -396217.0432 BOND = 1368.7913 ANGLE = 3659.3587 DIHED = 5429.8829 1-4 NB = 1776.8972 1-4 EEL = 24416.0656 VDWAALS = 51878.0029 EELEC = -484746.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 378899.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318000.1380 EKtot = 78382.1674 EPtot = -396382.3054 BOND = 1385.2416 ANGLE = 3729.2270 DIHED = 5402.7402 1-4 NB = 1784.0650 1-4 EEL = 24323.9848 VDWAALS = 52356.9821 EELEC = -485364.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 378900.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -317999.0103 EKtot = 77900.8186 EPtot = -395899.8289 BOND = 1435.3855 ANGLE = 3758.7761 DIHED = 5409.4201 1-4 NB = 1787.3677 1-4 EEL = 24336.8733 VDWAALS = 52848.9967 EELEC = -485476.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 378901.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318000.2267 EKtot = 78337.1079 EPtot = -396337.3346 BOND = 1384.9703 ANGLE = 3768.0093 DIHED = 5382.9797 1-4 NB = 1802.2170 1-4 EEL = 24377.4041 VDWAALS = 52820.6131 EELEC = -485873.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 378902.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -317998.7983 EKtot = 78389.5300 EPtot = -396388.3284 BOND = 1410.0622 ANGLE = 3758.3896 DIHED = 5426.0297 1-4 NB = 1775.3993 1-4 EEL = 24376.9804 VDWAALS = 52223.4626 EELEC = -485358.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 378903.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -317999.0580 EKtot = 78305.4037 EPtot = -396304.4617 BOND = 1408.1332 ANGLE = 3724.8886 DIHED = 5379.4269 1-4 NB = 1786.5561 1-4 EEL = 24296.5947 VDWAALS = 52279.4776 EELEC = -485179.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 378904.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318000.1767 EKtot = 78126.3350 EPtot = -396126.5117 BOND = 1381.0303 ANGLE = 3687.3790 DIHED = 5405.6358 1-4 NB = 1796.7172 1-4 EEL = 24268.8279 VDWAALS = 52433.3146 EELEC = -485099.4165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 378905.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317998.6337 EKtot = 78177.6741 EPtot = -396176.3079 BOND = 1434.3611 ANGLE = 3706.9102 DIHED = 5374.5263 1-4 NB = 1786.6616 1-4 EEL = 24290.5118 VDWAALS = 52519.7025 EELEC = -485288.9814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 378906.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318001.7941 EKtot = 78291.9538 EPtot = -396293.7479 BOND = 1420.5630 ANGLE = 3730.7141 DIHED = 5395.9481 1-4 NB = 1778.7124 1-4 EEL = 24327.1495 VDWAALS = 52290.7787 EELEC = -485237.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 378907.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318000.2275 EKtot = 77942.0352 EPtot = -395942.2627 BOND = 1383.7270 ANGLE = 3747.9287 DIHED = 5346.3075 1-4 NB = 1816.1080 1-4 EEL = 24388.5083 VDWAALS = 52497.0802 EELEC = -485121.9224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 378908.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318000.8108 EKtot = 78401.5349 EPtot = -396402.3456 BOND = 1393.8678 ANGLE = 3655.3878 DIHED = 5421.6606 1-4 NB = 1790.2009 1-4 EEL = 24370.6077 VDWAALS = 52521.5597 EELEC = -485555.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 378909.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -317998.8810 EKtot = 78326.3715 EPtot = -396325.2525 BOND = 1365.2108 ANGLE = 3745.8687 DIHED = 5393.0840 1-4 NB = 1794.9149 1-4 EEL = 24453.6091 VDWAALS = 52133.5253 EELEC = -485211.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 378910.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -317998.2246 EKtot = 77739.2709 EPtot = -395737.4955 BOND = 1401.8783 ANGLE = 3784.5439 DIHED = 5363.1307 1-4 NB = 1764.2409 1-4 EEL = 24352.1012 VDWAALS = 52465.0408 EELEC = -484868.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 378911.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -317998.8947 EKtot = 78393.1945 EPtot = -396392.0892 BOND = 1444.9928 ANGLE = 3682.0833 DIHED = 5393.9753 1-4 NB = 1775.5897 1-4 EEL = 24358.5116 VDWAALS = 52233.2093 EELEC = -485280.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 378912.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317999.8404 EKtot = 78077.1580 EPtot = -396076.9984 BOND = 1391.9261 ANGLE = 3664.0155 DIHED = 5378.1927 1-4 NB = 1775.3253 1-4 EEL = 24347.0790 VDWAALS = 52373.7289 EELEC = -485007.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 378913.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317998.7772 EKtot = 77963.3734 EPtot = -395962.1506 BOND = 1442.0652 ANGLE = 3639.7768 DIHED = 5379.2105 1-4 NB = 1783.6202 1-4 EEL = 24354.5424 VDWAALS = 52512.9687 EELEC = -485074.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 378914.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317998.4574 EKtot = 78225.9583 EPtot = -396224.4157 BOND = 1420.4528 ANGLE = 3626.8855 DIHED = 5399.1888 1-4 NB = 1764.7704 1-4 EEL = 24403.8822 VDWAALS = 52963.8575 EELEC = -485803.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 378915.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318000.1434 EKtot = 78260.4253 EPtot = -396260.5687 BOND = 1385.9293 ANGLE = 3634.3137 DIHED = 5424.4632 1-4 NB = 1767.8708 1-4 EEL = 24360.0242 VDWAALS = 52362.2848 EELEC = -485195.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 378916.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317997.9084 EKtot = 78217.3176 EPtot = -396215.2260 BOND = 1398.0036 ANGLE = 3711.2047 DIHED = 5380.5671 1-4 NB = 1781.2661 1-4 EEL = 24371.0296 VDWAALS = 51719.8722 EELEC = -484577.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 378917.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -317999.0611 EKtot = 78209.2197 EPtot = -396208.2808 BOND = 1365.8478 ANGLE = 3670.4891 DIHED = 5440.7856 1-4 NB = 1764.8714 1-4 EEL = 24363.9982 VDWAALS = 52719.7126 EELEC = -485533.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 378918.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -317998.3641 EKtot = 78649.8167 EPtot = -396648.1807 BOND = 1404.9903 ANGLE = 3610.9031 DIHED = 5399.6565 1-4 NB = 1792.6530 1-4 EEL = 24367.9151 VDWAALS = 52246.6097 EELEC = -485470.9083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 378919.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -317998.0600 EKtot = 77776.1020 EPtot = -395774.1620 BOND = 1421.5271 ANGLE = 3702.7336 DIHED = 5436.0380 1-4 NB = 1787.2829 1-4 EEL = 24410.8405 VDWAALS = 52372.7546 EELEC = -484905.3388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 378920.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317998.0462 EKtot = 78254.9386 EPtot = -396252.9848 BOND = 1402.2048 ANGLE = 3603.5274 DIHED = 5404.0907 1-4 NB = 1802.4990 1-4 EEL = 24368.9955 VDWAALS = 52551.2642 EELEC = -485385.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 378921.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317998.4385 EKtot = 77988.7093 EPtot = -395987.1477 BOND = 1372.5972 ANGLE = 3649.1586 DIHED = 5428.4547 1-4 NB = 1802.3377 1-4 EEL = 24328.6124 VDWAALS = 52010.1277 EELEC = -484578.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 378922.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317998.4532 EKtot = 78115.1477 EPtot = -396113.6009 BOND = 1391.6475 ANGLE = 3640.5404 DIHED = 5392.3291 1-4 NB = 1769.3909 1-4 EEL = 24358.5372 VDWAALS = 52711.6272 EELEC = -485377.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 378923.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317999.4107 EKtot = 78081.6969 EPtot = -396081.1077 BOND = 1411.6721 ANGLE = 3667.5992 DIHED = 5421.1995 1-4 NB = 1773.5576 1-4 EEL = 24382.7958 VDWAALS = 52780.4899 EELEC = -485518.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 378924.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318000.1153 EKtot = 78095.8444 EPtot = -396095.9597 BOND = 1409.5735 ANGLE = 3658.5321 DIHED = 5419.5254 1-4 NB = 1796.8765 1-4 EEL = 24396.7399 VDWAALS = 52125.7415 EELEC = -484902.9486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 378925.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317997.6543 EKtot = 78083.4618 EPtot = -396081.1160 BOND = 1384.8033 ANGLE = 3670.4561 DIHED = 5419.1647 1-4 NB = 1792.5011 1-4 EEL = 24317.4170 VDWAALS = 52461.4466 EELEC = -485126.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 378926.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317997.5875 EKtot = 78017.7759 EPtot = -396015.3634 BOND = 1338.6997 ANGLE = 3645.1990 DIHED = 5391.2920 1-4 NB = 1816.2028 1-4 EEL = 24274.6758 VDWAALS = 52348.3999 EELEC = -484829.8327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 378927.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317998.0916 EKtot = 78169.9877 EPtot = -396168.0793 BOND = 1340.5147 ANGLE = 3638.8753 DIHED = 5407.3720 1-4 NB = 1831.5996 1-4 EEL = 24349.0262 VDWAALS = 52705.0781 EELEC = -485440.5452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 378928.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -317996.6701 EKtot = 77891.4872 EPtot = -395888.1573 BOND = 1448.2760 ANGLE = 3652.5549 DIHED = 5407.7686 1-4 NB = 1798.0061 1-4 EEL = 24371.9299 VDWAALS = 51905.8534 EELEC = -484472.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 378929.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -317996.9128 EKtot = 78131.4768 EPtot = -396128.3897 BOND = 1445.1231 ANGLE = 3638.9968 DIHED = 5379.4211 1-4 NB = 1779.5935 1-4 EEL = 24297.3442 VDWAALS = 51856.4295 EELEC = -484525.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 378930.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -317997.3590 EKtot = 78394.4053 EPtot = -396391.7643 BOND = 1387.3596 ANGLE = 3678.4789 DIHED = 5419.4109 1-4 NB = 1807.7536 1-4 EEL = 24371.3974 VDWAALS = 52573.8108 EELEC = -485629.9754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 378931.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317999.5797 EKtot = 78368.5857 EPtot = -396368.1654 BOND = 1367.5183 ANGLE = 3643.1755 DIHED = 5398.3087 1-4 NB = 1778.2484 1-4 EEL = 24359.1744 VDWAALS = 52673.5254 EELEC = -485588.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 378932.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317997.9698 EKtot = 78218.9463 EPtot = -396216.9162 BOND = 1360.8481 ANGLE = 3663.5220 DIHED = 5353.1227 1-4 NB = 1800.5414 1-4 EEL = 24372.3538 VDWAALS = 52479.9298 EELEC = -485247.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 378933.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317998.1642 EKtot = 78033.7105 EPtot = -396031.8747 BOND = 1396.7737 ANGLE = 3660.8051 DIHED = 5388.8376 1-4 NB = 1817.5210 1-4 EEL = 24344.5710 VDWAALS = 52525.5321 EELEC = -485165.9151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 378934.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318000.1127 EKtot = 78413.0070 EPtot = -396413.1197 BOND = 1382.8873 ANGLE = 3697.2579 DIHED = 5421.3774 1-4 NB = 1811.4112 1-4 EEL = 24297.1552 VDWAALS = 52141.2387 EELEC = -485164.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 378935.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -317999.3721 EKtot = 78305.0747 EPtot = -396304.4468 BOND = 1399.0623 ANGLE = 3709.1728 DIHED = 5401.3518 1-4 NB = 1814.6295 1-4 EEL = 24377.3048 VDWAALS = 52542.6189 EELEC = -485548.5868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 378936.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317998.0326 EKtot = 78283.4324 EPtot = -396281.4651 BOND = 1403.9709 ANGLE = 3721.9538 DIHED = 5388.3560 1-4 NB = 1796.3500 1-4 EEL = 24410.7823 VDWAALS = 52188.6316 EELEC = -485191.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 378937.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -317999.9188 EKtot = 78389.4571 EPtot = -396389.3758 BOND = 1351.5486 ANGLE = 3725.7356 DIHED = 5425.3478 1-4 NB = 1815.8292 1-4 EEL = 24347.7636 VDWAALS = 52975.3237 EELEC = -486030.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 378938.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317998.0110 EKtot = 78292.2538 EPtot = -396290.2648 BOND = 1444.6752 ANGLE = 3708.8644 DIHED = 5430.9006 1-4 NB = 1778.9612 1-4 EEL = 24358.9213 VDWAALS = 52510.9415 EELEC = -485523.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 378939.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317998.7842 EKtot = 78172.9279 EPtot = -396171.7121 BOND = 1378.6233 ANGLE = 3739.8769 DIHED = 5406.5311 1-4 NB = 1791.2098 1-4 EEL = 24391.0038 VDWAALS = 52121.3330 EELEC = -485000.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 378940.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -317999.7779 EKtot = 78448.9016 EPtot = -396448.6795 BOND = 1342.1668 ANGLE = 3704.8020 DIHED = 5365.1400 1-4 NB = 1791.0204 1-4 EEL = 24366.2467 VDWAALS = 51956.1385 EELEC = -484974.1939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 378941.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317998.4997 EKtot = 78041.6411 EPtot = -396040.1408 BOND = 1438.6804 ANGLE = 3740.2519 DIHED = 5426.6248 1-4 NB = 1766.4348 1-4 EEL = 24340.8048 VDWAALS = 52333.7667 EELEC = -485086.7042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 378942.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317999.2725 EKtot = 77986.9696 EPtot = -395986.2422 BOND = 1399.3135 ANGLE = 3689.0408 DIHED = 5423.2794 1-4 NB = 1791.4984 1-4 EEL = 24352.2163 VDWAALS = 52088.8418 EELEC = -484730.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 378943.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317998.1331 EKtot = 78213.8252 EPtot = -396211.9584 BOND = 1475.2386 ANGLE = 3667.7145 DIHED = 5398.4066 1-4 NB = 1813.8715 1-4 EEL = 24387.2315 VDWAALS = 52081.6117 EELEC = -485036.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 378944.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317999.0718 EKtot = 78071.4186 EPtot = -396070.4904 BOND = 1370.8148 ANGLE = 3743.8613 DIHED = 5444.0515 1-4 NB = 1786.4938 1-4 EEL = 24335.1114 VDWAALS = 52297.8463 EELEC = -485048.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 378945.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317998.1644 EKtot = 78101.1165 EPtot = -396099.2810 BOND = 1388.5729 ANGLE = 3720.1724 DIHED = 5431.1229 1-4 NB = 1799.2192 1-4 EEL = 24377.8502 VDWAALS = 52585.2319 EELEC = -485401.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 378946.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -317998.7650 EKtot = 77917.0116 EPtot = -395915.7766 BOND = 1439.6153 ANGLE = 3651.4351 DIHED = 5422.9878 1-4 NB = 1805.7553 1-4 EEL = 24422.6523 VDWAALS = 52562.1729 EELEC = -485220.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 378947.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -317999.4170 EKtot = 78459.9635 EPtot = -396459.3805 BOND = 1383.6982 ANGLE = 3779.9016 DIHED = 5366.3397 1-4 NB = 1770.8036 1-4 EEL = 24317.5085 VDWAALS = 52310.9327 EELEC = -485388.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 378948.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317998.8220 EKtot = 78272.8187 EPtot = -396271.6406 BOND = 1400.7936 ANGLE = 3695.6731 DIHED = 5393.7243 1-4 NB = 1810.4414 1-4 EEL = 24470.4385 VDWAALS = 51620.8662 EELEC = -484663.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 378949.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -317998.4917 EKtot = 78334.1920 EPtot = -396332.6837 BOND = 1438.4272 ANGLE = 3681.2817 DIHED = 5416.6639 1-4 NB = 1772.3418 1-4 EEL = 24306.6682 VDWAALS = 52170.0698 EELEC = -485118.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 378950.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317998.4631 EKtot = 78158.9769 EPtot = -396157.4400 BOND = 1400.3455 ANGLE = 3741.2689 DIHED = 5380.5963 1-4 NB = 1779.8007 1-4 EEL = 24319.9503 VDWAALS = 52352.1329 EELEC = -485131.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 378951.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -317997.4966 EKtot = 77901.5911 EPtot = -395899.0877 BOND = 1473.3998 ANGLE = 3675.2857 DIHED = 5418.5098 1-4 NB = 1807.6368 1-4 EEL = 24325.6540 VDWAALS = 52852.7522 EELEC = -485452.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 378952.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318000.4268 EKtot = 78313.5373 EPtot = -396313.9641 BOND = 1402.0547 ANGLE = 3781.0146 DIHED = 5398.2092 1-4 NB = 1792.1243 1-4 EEL = 24344.5848 VDWAALS = 52061.2588 EELEC = -485093.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 378953.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318001.1630 EKtot = 78141.4192 EPtot = -396142.5821 BOND = 1421.2322 ANGLE = 3757.4954 DIHED = 5405.0490 1-4 NB = 1780.7622 1-4 EEL = 24262.9588 VDWAALS = 52759.8273 EELEC = -485529.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 378954.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317998.5223 EKtot = 78170.4251 EPtot = -396168.9474 BOND = 1454.8975 ANGLE = 3776.7627 DIHED = 5430.5324 1-4 NB = 1749.8462 1-4 EEL = 24254.7223 VDWAALS = 52597.9096 EELEC = -485433.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 378955.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -317997.1098 EKtot = 77922.3063 EPtot = -395919.4161 BOND = 1415.0623 ANGLE = 3733.4086 DIHED = 5392.8206 1-4 NB = 1794.8979 1-4 EEL = 24379.8779 VDWAALS = 52106.7052 EELEC = -484742.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 378956.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -317998.3853 EKtot = 77795.3549 EPtot = -395793.7402 BOND = 1412.9599 ANGLE = 3748.8193 DIHED = 5428.0391 1-4 NB = 1761.7198 1-4 EEL = 24292.1744 VDWAALS = 52063.8599 EELEC = -484501.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 378957.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317998.8636 EKtot = 78108.9508 EPtot = -396107.8144 BOND = 1388.4176 ANGLE = 3773.1988 DIHED = 5421.1172 1-4 NB = 1782.8421 1-4 EEL = 24303.1931 VDWAALS = 52648.4876 EELEC = -485425.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 378958.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317997.9863 EKtot = 77958.4161 EPtot = -395956.4024 BOND = 1408.4377 ANGLE = 3779.7259 DIHED = 5396.5206 1-4 NB = 1788.1741 1-4 EEL = 24299.6115 VDWAALS = 52513.8908 EELEC = -485142.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 378959.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317998.3947 EKtot = 78154.6952 EPtot = -396153.0899 BOND = 1381.0072 ANGLE = 3685.1457 DIHED = 5388.5623 1-4 NB = 1788.5668 1-4 EEL = 24369.7044 VDWAALS = 52245.0448 EELEC = -485011.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 378960.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317997.7231 EKtot = 78224.6575 EPtot = -396222.3806 BOND = 1446.8916 ANGLE = 3729.4763 DIHED = 5407.0483 1-4 NB = 1807.7572 1-4 EEL = 24307.1738 VDWAALS = 52072.4378 EELEC = -484993.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 378961.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317998.1402 EKtot = 78012.3789 EPtot = -396010.5191 BOND = 1431.5335 ANGLE = 3766.6663 DIHED = 5419.7775 1-4 NB = 1737.1477 1-4 EEL = 24258.2411 VDWAALS = 52602.7554 EELEC = -485226.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 378962.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318000.2781 EKtot = 78415.5829 EPtot = -396415.8611 BOND = 1432.1580 ANGLE = 3650.2604 DIHED = 5439.4455 1-4 NB = 1801.9715 1-4 EEL = 24325.3135 VDWAALS = 52568.3265 EELEC = -485633.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 378963.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317998.7430 EKtot = 78036.0214 EPtot = -396034.7644 BOND = 1419.6874 ANGLE = 3738.3824 DIHED = 5419.7528 1-4 NB = 1765.4361 1-4 EEL = 24305.0066 VDWAALS = 51981.7639 EELEC = -484664.7937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 378964.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317999.0053 EKtot = 78282.8507 EPtot = -396281.8561 BOND = 1390.1315 ANGLE = 3734.4676 DIHED = 5442.7329 1-4 NB = 1780.5220 1-4 EEL = 24330.7514 VDWAALS = 52268.2342 EELEC = -485228.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 378965.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -317998.7223 EKtot = 78516.8475 EPtot = -396515.5698 BOND = 1389.8331 ANGLE = 3750.3719 DIHED = 5430.7605 1-4 NB = 1810.4988 1-4 EEL = 24324.9372 VDWAALS = 52612.5869 EELEC = -485834.5581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 378966.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317998.3870 EKtot = 78300.1285 EPtot = -396298.5155 BOND = 1432.0787 ANGLE = 3789.4624 DIHED = 5416.4731 1-4 NB = 1751.3309 1-4 EEL = 24303.6570 VDWAALS = 52652.3094 EELEC = -485643.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 378967.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -317998.0852 EKtot = 78474.2858 EPtot = -396472.3710 BOND = 1472.6880 ANGLE = 3740.8890 DIHED = 5409.4458 1-4 NB = 1775.2047 1-4 EEL = 24321.3974 VDWAALS = 52363.5314 EELEC = -485555.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 378968.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -317999.5969 EKtot = 78515.9687 EPtot = -396515.5656 BOND = 1470.5148 ANGLE = 3731.3840 DIHED = 5408.3791 1-4 NB = 1759.5842 1-4 EEL = 24301.6075 VDWAALS = 52165.7456 EELEC = -485352.7807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 378969.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317999.6719 EKtot = 78314.9786 EPtot = -396314.6505 BOND = 1482.5833 ANGLE = 3639.0858 DIHED = 5429.2688 1-4 NB = 1766.1010 1-4 EEL = 24274.3837 VDWAALS = 52623.6417 EELEC = -485529.7148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 378970.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318000.3541 EKtot = 78537.8731 EPtot = -396538.2273 BOND = 1421.6722 ANGLE = 3717.4350 DIHED = 5428.5818 1-4 NB = 1786.0643 1-4 EEL = 24347.3051 VDWAALS = 52618.3968 EELEC = -485857.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 378971.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -317999.4716 EKtot = 78208.2492 EPtot = -396207.7208 BOND = 1421.8546 ANGLE = 3778.3941 DIHED = 5399.6545 1-4 NB = 1780.9015 1-4 EEL = 24329.2836 VDWAALS = 52306.9447 EELEC = -485224.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 378972.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -317999.5836 EKtot = 77944.4056 EPtot = -395943.9892 BOND = 1426.0752 ANGLE = 3789.5820 DIHED = 5443.1643 1-4 NB = 1790.7161 1-4 EEL = 24298.6175 VDWAALS = 52613.5098 EELEC = -485305.6540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 378973.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317998.9671 EKtot = 78319.2703 EPtot = -396318.2373 BOND = 1456.6049 ANGLE = 3777.2402 DIHED = 5393.2351 1-4 NB = 1750.3821 1-4 EEL = 24312.8992 VDWAALS = 52201.6584 EELEC = -485210.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 378974.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317999.9188 EKtot = 78148.7311 EPtot = -396148.6499 BOND = 1376.4851 ANGLE = 3767.4456 DIHED = 5457.5125 1-4 NB = 1788.1544 1-4 EEL = 24295.4746 VDWAALS = 52370.4009 EELEC = -485204.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 378975.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317999.0394 EKtot = 78266.1307 EPtot = -396265.1702 BOND = 1405.8928 ANGLE = 3689.9628 DIHED = 5427.8821 1-4 NB = 1791.5388 1-4 EEL = 24347.4448 VDWAALS = 52743.0225 EELEC = -485670.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 378976.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317999.9786 EKtot = 78299.6783 EPtot = -396299.6569 BOND = 1457.9379 ANGLE = 3639.2854 DIHED = 5438.7453 1-4 NB = 1793.2212 1-4 EEL = 24248.1151 VDWAALS = 52122.0859 EELEC = -484999.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 378977.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -317998.8013 EKtot = 77841.7120 EPtot = -395840.5133 BOND = 1450.2186 ANGLE = 3699.7639 DIHED = 5389.9314 1-4 NB = 1786.5070 1-4 EEL = 24358.7339 VDWAALS = 52687.6317 EELEC = -485213.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7796E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 378978.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318000.2083 EKtot = 78060.7988 EPtot = -396061.0071 BOND = 1309.7638 ANGLE = 3707.7900 DIHED = 5433.3643 1-4 NB = 1809.8975 1-4 EEL = 24351.1363 VDWAALS = 52657.1743 EELEC = -485330.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 378979.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318000.1550 EKtot = 78385.1852 EPtot = -396385.3401 BOND = 1402.6013 ANGLE = 3677.6620 DIHED = 5399.6399 1-4 NB = 1791.2350 1-4 EEL = 24372.2559 VDWAALS = 52616.8738 EELEC = -485645.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 378980.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317999.3192 EKtot = 78087.7640 EPtot = -396087.0833 BOND = 1372.6608 ANGLE = 3739.3722 DIHED = 5407.0509 1-4 NB = 1798.4678 1-4 EEL = 24318.1568 VDWAALS = 52589.5052 EELEC = -485312.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 378981.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317999.0252 EKtot = 77959.2091 EPtot = -395958.2343 BOND = 1420.2672 ANGLE = 3700.1014 DIHED = 5436.4247 1-4 NB = 1775.6416 1-4 EEL = 24388.3521 VDWAALS = 52263.9538 EELEC = -484942.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 378982.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -317997.8349 EKtot = 78001.8420 EPtot = -395999.6769 BOND = 1396.2830 ANGLE = 3668.9316 DIHED = 5434.5618 1-4 NB = 1795.0163 1-4 EEL = 24310.7916 VDWAALS = 52507.5443 EELEC = -485112.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 378983.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317999.5985 EKtot = 77996.8723 EPtot = -395996.4708 BOND = 1444.1724 ANGLE = 3630.0775 DIHED = 5383.0701 1-4 NB = 1812.9498 1-4 EEL = 24360.1193 VDWAALS = 52587.6393 EELEC = -485214.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 378984.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317998.8187 EKtot = 78108.6490 EPtot = -396107.4677 BOND = 1356.2833 ANGLE = 3792.7797 DIHED = 5361.4544 1-4 NB = 1808.9396 1-4 EEL = 24299.9740 VDWAALS = 52171.9154 EELEC = -484898.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 378985.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -317999.7238 EKtot = 77840.9271 EPtot = -395840.6509 BOND = 1405.9596 ANGLE = 3676.1387 DIHED = 5386.6937 1-4 NB = 1793.5561 1-4 EEL = 24316.2889 VDWAALS = 52686.5742 EELEC = -485105.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 378986.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317998.4131 EKtot = 78043.5229 EPtot = -396041.9360 BOND = 1410.3519 ANGLE = 3715.5170 DIHED = 5368.3500 1-4 NB = 1794.0939 1-4 EEL = 24410.5266 VDWAALS = 52670.2719 EELEC = -485411.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 378987.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317998.5599 EKtot = 77940.1039 EPtot = -395938.6638 BOND = 1397.0608 ANGLE = 3709.2782 DIHED = 5382.1128 1-4 NB = 1803.6270 1-4 EEL = 24304.5551 VDWAALS = 52329.0613 EELEC = -484864.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 378988.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317997.1115 EKtot = 78191.9041 EPtot = -396189.0156 BOND = 1392.7490 ANGLE = 3709.5548 DIHED = 5377.8665 1-4 NB = 1781.7531 1-4 EEL = 24299.1611 VDWAALS = 52884.9868 EELEC = -485635.0869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 378989.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317996.9627 EKtot = 78145.4522 EPtot = -396142.4148 BOND = 1424.5795 ANGLE = 3636.7029 DIHED = 5427.5950 1-4 NB = 1769.6908 1-4 EEL = 24333.7350 VDWAALS = 52257.8402 EELEC = -484992.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 378990.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317998.8360 EKtot = 78017.1637 EPtot = -396015.9997 BOND = 1396.6143 ANGLE = 3639.6240 DIHED = 5373.7429 1-4 NB = 1796.6107 1-4 EEL = 24409.7625 VDWAALS = 52642.1044 EELEC = -485274.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 378991.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317999.8980 EKtot = 78106.9276 EPtot = -396106.8256 BOND = 1396.0035 ANGLE = 3707.0275 DIHED = 5406.5072 1-4 NB = 1801.4498 1-4 EEL = 24318.3595 VDWAALS = 52080.4142 EELEC = -484816.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 378992.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317996.6466 EKtot = 78222.3162 EPtot = -396218.9628 BOND = 1426.1447 ANGLE = 3664.6610 DIHED = 5391.0182 1-4 NB = 1795.5580 1-4 EEL = 24295.9155 VDWAALS = 52886.8013 EELEC = -485679.0615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 378993.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317998.1239 EKtot = 77968.7524 EPtot = -395966.8763 BOND = 1366.3219 ANGLE = 3623.7353 DIHED = 5446.7795 1-4 NB = 1785.1357 1-4 EEL = 24334.3006 VDWAALS = 52673.1996 EELEC = -485196.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 378994.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317996.9553 EKtot = 78190.5278 EPtot = -396187.4831 BOND = 1383.6858 ANGLE = 3739.3130 DIHED = 5379.2717 1-4 NB = 1785.0929 1-4 EEL = 24396.2972 VDWAALS = 52178.9131 EELEC = -485050.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 378995.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -317997.7053 EKtot = 78105.7759 EPtot = -396103.4812 BOND = 1373.4697 ANGLE = 3732.4825 DIHED = 5449.1959 1-4 NB = 1804.6223 1-4 EEL = 24380.5446 VDWAALS = 52316.4990 EELEC = -485160.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 378996.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317998.9449 EKtot = 78091.3641 EPtot = -396090.3090 BOND = 1404.0042 ANGLE = 3718.9855 DIHED = 5404.3593 1-4 NB = 1828.5629 1-4 EEL = 24343.6236 VDWAALS = 52545.3293 EELEC = -485335.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 378997.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -317999.2230 EKtot = 78000.0216 EPtot = -395999.2446 BOND = 1476.3317 ANGLE = 3678.3166 DIHED = 5437.5954 1-4 NB = 1745.0869 1-4 EEL = 24268.4882 VDWAALS = 51881.0414 EELEC = -484486.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 378998.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317999.4515 EKtot = 78140.0308 EPtot = -396139.4822 BOND = 1359.5493 ANGLE = 3678.4177 DIHED = 5448.8232 1-4 NB = 1794.3229 1-4 EEL = 24366.9382 VDWAALS = 52585.7286 EELEC = -485373.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 378999.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317998.7495 EKtot = 78203.9158 EPtot = -396202.6652 BOND = 1419.5185 ANGLE = 3756.6135 DIHED = 5399.9790 1-4 NB = 1806.1320 1-4 EEL = 24411.1879 VDWAALS = 52248.5863 EELEC = -485244.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 379000.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317998.4437 EKtot = 78035.8269 EPtot = -396034.2706 BOND = 1475.2053 ANGLE = 3678.6670 DIHED = 5421.5109 1-4 NB = 1787.6056 1-4 EEL = 24284.6995 VDWAALS = 52729.1779 EELEC = -485411.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 379001.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317998.3792 EKtot = 78201.8290 EPtot = -396200.2082 BOND = 1376.6149 ANGLE = 3750.7243 DIHED = 5361.8266 1-4 NB = 1829.4044 1-4 EEL = 24286.9809 VDWAALS = 52255.6484 EELEC = -485061.4076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 379002.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -317999.3532 EKtot = 78380.2509 EPtot = -396379.6041 BOND = 1396.2149 ANGLE = 3679.4486 DIHED = 5377.3409 1-4 NB = 1809.9097 1-4 EEL = 24347.7079 VDWAALS = 52247.5426 EELEC = -485237.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 379003.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317999.3094 EKtot = 78065.9067 EPtot = -396065.2161 BOND = 1430.0492 ANGLE = 3731.7675 DIHED = 5408.7642 1-4 NB = 1795.8816 1-4 EEL = 24317.6303 VDWAALS = 52739.2332 EELEC = -485488.5422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 379004.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317998.6686 EKtot = 78094.8345 EPtot = -396093.5031 BOND = 1364.7083 ANGLE = 3669.8556 DIHED = 5378.9113 1-4 NB = 1802.8143 1-4 EEL = 24350.5108 VDWAALS = 52417.6291 EELEC = -485077.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 379005.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317997.8236 EKtot = 78052.0529 EPtot = -396049.8765 BOND = 1397.7064 ANGLE = 3745.3751 DIHED = 5393.9184 1-4 NB = 1805.8971 1-4 EEL = 24326.7087 VDWAALS = 52502.9225 EELEC = -485222.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 379006.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318000.0924 EKtot = 78312.1582 EPtot = -396312.2506 BOND = 1404.5307 ANGLE = 3644.8200 DIHED = 5418.6052 1-4 NB = 1814.9213 1-4 EEL = 24359.3849 VDWAALS = 52662.0879 EELEC = -485616.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 379007.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317998.0201 EKtot = 78114.9080 EPtot = -396112.9281 BOND = 1391.2036 ANGLE = 3641.5358 DIHED = 5437.3784 1-4 NB = 1804.3662 1-4 EEL = 24374.3023 VDWAALS = 52660.5060 EELEC = -485422.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 379008.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317999.1303 EKtot = 78372.6138 EPtot = -396371.7441 BOND = 1434.4421 ANGLE = 3657.5632 DIHED = 5381.4443 1-4 NB = 1758.8115 1-4 EEL = 24272.0216 VDWAALS = 52548.5875 EELEC = -485424.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 379009.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317999.6331 EKtot = 78204.7082 EPtot = -396204.3413 BOND = 1356.7436 ANGLE = 3677.4076 DIHED = 5432.2287 1-4 NB = 1789.0375 1-4 EEL = 24374.3745 VDWAALS = 52028.2920 EELEC = -484862.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 379010.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318000.2675 EKtot = 78214.0909 EPtot = -396214.3584 BOND = 1384.4337 ANGLE = 3742.5719 DIHED = 5409.6214 1-4 NB = 1753.9725 1-4 EEL = 24267.9567 VDWAALS = 52697.7991 EELEC = -485470.7137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 379011.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -317999.4969 EKtot = 78364.4753 EPtot = -396363.9722 BOND = 1411.8360 ANGLE = 3745.7864 DIHED = 5383.0118 1-4 NB = 1784.1599 1-4 EEL = 24266.4719 VDWAALS = 51862.2158 EELEC = -484817.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 379012.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317998.4130 EKtot = 78003.7487 EPtot = -396002.1616 BOND = 1441.6687 ANGLE = 3675.6366 DIHED = 5392.1145 1-4 NB = 1771.0192 1-4 EEL = 24328.4578 VDWAALS = 52224.2903 EELEC = -484835.3488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 379013.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317999.7737 EKtot = 78244.0083 EPtot = -396243.7820 BOND = 1353.0384 ANGLE = 3700.2002 DIHED = 5423.1957 1-4 NB = 1785.0455 1-4 EEL = 24325.0377 VDWAALS = 52283.7378 EELEC = -485114.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3165E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 379014.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318000.3489 EKtot = 78153.2250 EPtot = -396153.5739 BOND = 1362.9915 ANGLE = 3732.6283 DIHED = 5381.2387 1-4 NB = 1779.8780 1-4 EEL = 24326.8227 VDWAALS = 52768.9533 EELEC = -485506.0865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 379015.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -317999.3613 EKtot = 78476.8301 EPtot = -396476.1914 BOND = 1359.8950 ANGLE = 3711.4577 DIHED = 5430.7240 1-4 NB = 1782.0829 1-4 EEL = 24337.5976 VDWAALS = 52362.6084 EELEC = -485460.5571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 379016.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317997.8468 EKtot = 78344.4702 EPtot = -396342.3170 BOND = 1411.8150 ANGLE = 3662.2220 DIHED = 5428.5477 1-4 NB = 1787.0249 1-4 EEL = 24330.2432 VDWAALS = 52402.0756 EELEC = -485364.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 379017.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317999.2357 EKtot = 78081.3154 EPtot = -396080.5510 BOND = 1365.5178 ANGLE = 3770.8253 DIHED = 5390.8277 1-4 NB = 1775.6428 1-4 EEL = 24336.5689 VDWAALS = 52140.0605 EELEC = -484859.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 379018.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317999.8544 EKtot = 78144.0686 EPtot = -396143.9230 BOND = 1397.1753 ANGLE = 3710.6023 DIHED = 5370.1506 1-4 NB = 1791.0132 1-4 EEL = 24333.3603 VDWAALS = 52416.7849 EELEC = -485163.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 379019.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318000.6602 EKtot = 78082.4863 EPtot = -396083.1465 BOND = 1378.3763 ANGLE = 3649.0472 DIHED = 5396.3223 1-4 NB = 1800.0885 1-4 EEL = 24343.8634 VDWAALS = 51933.3499 EELEC = -484584.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 379020.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317999.7716 EKtot = 78111.7015 EPtot = -396111.4732 BOND = 1374.3774 ANGLE = 3709.1767 DIHED = 5413.3807 1-4 NB = 1802.1647 1-4 EEL = 24331.0179 VDWAALS = 52029.2858 EELEC = -484770.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 379021.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317998.3321 EKtot = 78172.9445 EPtot = -396171.2766 BOND = 1434.6973 ANGLE = 3711.9569 DIHED = 5408.7599 1-4 NB = 1786.3118 1-4 EEL = 24270.1860 VDWAALS = 51956.3438 EELEC = -484739.5323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 379022.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317999.8320 EKtot = 78060.4417 EPtot = -396060.2737 BOND = 1348.6696 ANGLE = 3665.0521 DIHED = 5459.0907 1-4 NB = 1803.5425 1-4 EEL = 24305.8142 VDWAALS = 52546.9754 EELEC = -485189.4181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 379023.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317998.5240 EKtot = 78285.9795 EPtot = -396284.5035 BOND = 1393.6506 ANGLE = 3779.2764 DIHED = 5392.0135 1-4 NB = 1798.4423 1-4 EEL = 24330.0217 VDWAALS = 52300.9423 EELEC = -485278.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 379024.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -317998.1872 EKtot = 77673.5873 EPtot = -395671.7745 BOND = 1455.8733 ANGLE = 3755.5212 DIHED = 5421.0660 1-4 NB = 1769.2623 1-4 EEL = 24329.8301 VDWAALS = 51662.2527 EELEC = -484065.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 379025.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318000.5142 EKtot = 78208.1952 EPtot = -396208.7094 BOND = 1433.1726 ANGLE = 3688.7217 DIHED = 5397.1880 1-4 NB = 1779.8556 1-4 EEL = 24295.6352 VDWAALS = 52295.1490 EELEC = -485098.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 379026.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -317997.8046 EKtot = 78074.5703 EPtot = -396072.3749 BOND = 1409.3223 ANGLE = 3763.2178 DIHED = 5397.2432 1-4 NB = 1755.8197 1-4 EEL = 24327.0888 VDWAALS = 52461.3231 EELEC = -485186.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 379027.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318000.1068 EKtot = 78364.7826 EPtot = -396364.8894 BOND = 1384.3583 ANGLE = 3641.9500 DIHED = 5387.8664 1-4 NB = 1786.2214 1-4 EEL = 24414.1239 VDWAALS = 52434.8075 EELEC = -485414.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 379028.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317999.4811 EKtot = 78078.7386 EPtot = -396078.2197 BOND = 1353.7609 ANGLE = 3694.2404 DIHED = 5432.2729 1-4 NB = 1834.6818 1-4 EEL = 24326.1591 VDWAALS = 52531.4843 EELEC = -485250.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 379029.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -317996.9819 EKtot = 78074.8217 EPtot = -396071.8035 BOND = 1402.9971 ANGLE = 3749.3839 DIHED = 5421.3273 1-4 NB = 1775.8734 1-4 EEL = 24393.4927 VDWAALS = 52306.6486 EELEC = -485121.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 379030.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -317998.4382 EKtot = 78353.1905 EPtot = -396351.6287 BOND = 1370.6398 ANGLE = 3691.9670 DIHED = 5357.3247 1-4 NB = 1801.1025 1-4 EEL = 24356.9752 VDWAALS = 52022.5096 EELEC = -484952.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 379031.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318000.9338 EKtot = 78143.3151 EPtot = -396144.2489 BOND = 1361.8119 ANGLE = 3660.9443 DIHED = 5369.0188 1-4 NB = 1787.5041 1-4 EEL = 24339.1520 VDWAALS = 52580.4939 EELEC = -485243.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 379032.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317998.6969 EKtot = 78080.2676 EPtot = -396078.9645 BOND = 1445.8219 ANGLE = 3765.9115 DIHED = 5377.2662 1-4 NB = 1798.2055 1-4 EEL = 24353.4801 VDWAALS = 52124.3072 EELEC = -484943.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 379033.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317998.9259 EKtot = 78108.8431 EPtot = -396107.7690 BOND = 1369.3348 ANGLE = 3646.4890 DIHED = 5408.1069 1-4 NB = 1777.7113 1-4 EEL = 24336.2391 VDWAALS = 52409.9999 EELEC = -485055.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 379034.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -317997.4009 EKtot = 77878.8236 EPtot = -395876.2245 BOND = 1430.0571 ANGLE = 3674.2591 DIHED = 5391.4618 1-4 NB = 1760.9840 1-4 EEL = 24308.3022 VDWAALS = 52787.1272 EELEC = -485228.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 379035.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317999.6726 EKtot = 78262.3299 EPtot = -396262.0025 BOND = 1348.1249 ANGLE = 3784.2714 DIHED = 5348.7451 1-4 NB = 1752.5661 1-4 EEL = 24325.6973 VDWAALS = 52258.8285 EELEC = -485080.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 379036.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -317996.9694 EKtot = 77874.8557 EPtot = -395871.8251 BOND = 1408.5569 ANGLE = 3685.1366 DIHED = 5404.3909 1-4 NB = 1768.7317 1-4 EEL = 24304.5193 VDWAALS = 52576.0091 EELEC = -485019.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 379037.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317998.7667 EKtot = 78138.1927 EPtot = -396136.9594 BOND = 1386.0131 ANGLE = 3723.4707 DIHED = 5400.1140 1-4 NB = 1777.5360 1-4 EEL = 24334.2144 VDWAALS = 52535.1979 EELEC = -485293.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 379038.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317998.4168 EKtot = 78034.4929 EPtot = -396032.9097 BOND = 1407.9962 ANGLE = 3766.8579 DIHED = 5399.8568 1-4 NB = 1786.3410 1-4 EEL = 24300.0515 VDWAALS = 52420.8736 EELEC = -485114.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 379039.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318000.2033 EKtot = 78197.6364 EPtot = -396197.8397 BOND = 1401.4987 ANGLE = 3680.0888 DIHED = 5374.0895 1-4 NB = 1781.0805 1-4 EEL = 24348.3240 VDWAALS = 52497.4145 EELEC = -485280.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 379040.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317998.8398 EKtot = 78162.1560 EPtot = -396160.9958 BOND = 1430.6928 ANGLE = 3666.7542 DIHED = 5391.2241 1-4 NB = 1785.4951 1-4 EEL = 24350.6883 VDWAALS = 52468.7825 EELEC = -485254.6328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 379041.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317996.7314 EKtot = 78051.7538 EPtot = -396048.4852 BOND = 1360.9303 ANGLE = 3775.9510 DIHED = 5421.1061 1-4 NB = 1766.4815 1-4 EEL = 24267.5209 VDWAALS = 52133.5047 EELEC = -484773.9796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 379042.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317999.3204 EKtot = 78165.2010 EPtot = -396164.5214 BOND = 1375.4904 ANGLE = 3727.6783 DIHED = 5384.8816 1-4 NB = 1777.4369 1-4 EEL = 24340.1216 VDWAALS = 52481.8859 EELEC = -485252.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 379043.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317997.9769 EKtot = 77990.2050 EPtot = -395988.1819 BOND = 1433.1193 ANGLE = 3734.8805 DIHED = 5371.0177 1-4 NB = 1784.6457 1-4 EEL = 24324.5144 VDWAALS = 52602.6826 EELEC = -485239.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 379044.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -317999.2152 EKtot = 77935.2300 EPtot = -395934.4451 BOND = 1400.6986 ANGLE = 3643.3930 DIHED = 5375.0060 1-4 NB = 1802.1576 1-4 EEL = 24407.6758 VDWAALS = 52174.7346 EELEC = -484738.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 379045.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317998.3246 EKtot = 78249.2116 EPtot = -396247.5361 BOND = 1383.5497 ANGLE = 3645.1471 DIHED = 5399.0399 1-4 NB = 1804.6456 1-4 EEL = 24384.2659 VDWAALS = 52131.7236 EELEC = -484995.9081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 379046.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -317999.3107 EKtot = 78642.9552 EPtot = -396642.2658 BOND = 1376.4808 ANGLE = 3668.6089 DIHED = 5391.7962 1-4 NB = 1766.9641 1-4 EEL = 24309.1894 VDWAALS = 52054.0673 EELEC = -485209.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 379047.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317999.0560 EKtot = 78144.3774 EPtot = -396143.4334 BOND = 1373.1496 ANGLE = 3679.0812 DIHED = 5427.4732 1-4 NB = 1775.6204 1-4 EEL = 24351.0765 VDWAALS = 52398.8594 EELEC = -485148.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 379048.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317997.8702 EKtot = 78173.0702 EPtot = -396170.9405 BOND = 1460.7364 ANGLE = 3628.9064 DIHED = 5420.5767 1-4 NB = 1787.9954 1-4 EEL = 24304.5014 VDWAALS = 52197.5259 EELEC = -484971.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 379049.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -317998.8337 EKtot = 78166.4311 EPtot = -396165.2648 BOND = 1412.7327 ANGLE = 3637.5905 DIHED = 5389.9352 1-4 NB = 1802.6890 1-4 EEL = 24351.4309 VDWAALS = 52373.8048 EELEC = -485133.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 379050.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318000.0963 EKtot = 78095.9636 EPtot = -396096.0599 BOND = 1358.3836 ANGLE = 3592.9981 DIHED = 5389.6325 1-4 NB = 1821.5933 1-4 EEL = 24430.1011 VDWAALS = 52410.2028 EELEC = -485098.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 379051.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317999.2141 EKtot = 78178.3051 EPtot = -396177.5192 BOND = 1478.2135 ANGLE = 3625.7834 DIHED = 5430.9587 1-4 NB = 1776.6707 1-4 EEL = 24397.5967 VDWAALS = 52407.9558 EELEC = -485294.6980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 379052.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317999.5542 EKtot = 78243.9022 EPtot = -396243.4565 BOND = 1372.1872 ANGLE = 3702.9182 DIHED = 5367.3644 1-4 NB = 1800.6176 1-4 EEL = 24322.8018 VDWAALS = 52280.3797 EELEC = -485089.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 379053.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -317999.2907 EKtot = 77994.1225 EPtot = -395993.4132 BOND = 1368.1655 ANGLE = 3702.1909 DIHED = 5387.1289 1-4 NB = 1787.5202 1-4 EEL = 24357.0449 VDWAALS = 52367.5738 EELEC = -484963.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 379054.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317999.0825 EKtot = 78316.2961 EPtot = -396315.3786 BOND = 1392.6864 ANGLE = 3686.8875 DIHED = 5373.4878 1-4 NB = 1822.8423 1-4 EEL = 24405.2870 VDWAALS = 52522.1176 EELEC = -485518.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 379055.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -317999.4305 EKtot = 78057.3093 EPtot = -396056.7398 BOND = 1333.4899 ANGLE = 3648.9115 DIHED = 5409.6923 1-4 NB = 1759.9644 1-4 EEL = 24324.1023 VDWAALS = 52174.7940 EELEC = -484707.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 379056.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -317999.1935 EKtot = 77905.0149 EPtot = -395904.2084 BOND = 1432.1211 ANGLE = 3699.9926 DIHED = 5414.5566 1-4 NB = 1777.1591 1-4 EEL = 24391.4411 VDWAALS = 52199.0017 EELEC = -484818.4806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 379057.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317997.7772 EKtot = 78275.6688 EPtot = -396273.4460 BOND = 1388.4699 ANGLE = 3681.3988 DIHED = 5438.0237 1-4 NB = 1786.9197 1-4 EEL = 24334.8322 VDWAALS = 52437.4067 EELEC = -485340.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 379058.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317998.4981 EKtot = 78170.5596 EPtot = -396169.0577 BOND = 1409.5901 ANGLE = 3625.6247 DIHED = 5368.5431 1-4 NB = 1806.8183 1-4 EEL = 24333.5163 VDWAALS = 52335.3312 EELEC = -485048.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 379059.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317998.0984 EKtot = 77958.7272 EPtot = -395956.8256 BOND = 1400.3541 ANGLE = 3703.7527 DIHED = 5369.5432 1-4 NB = 1774.7148 1-4 EEL = 24250.0009 VDWAALS = 51811.9309 EELEC = -484267.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 379060.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317997.4705 EKtot = 78070.8847 EPtot = -396068.3552 BOND = 1439.3504 ANGLE = 3655.1712 DIHED = 5356.7516 1-4 NB = 1766.9268 1-4 EEL = 24265.1086 VDWAALS = 52324.5252 EELEC = -484876.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 379061.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -317997.6247 EKtot = 77715.0159 EPtot = -395712.6405 BOND = 1410.4547 ANGLE = 3686.9531 DIHED = 5384.0365 1-4 NB = 1782.3763 1-4 EEL = 24258.7444 VDWAALS = 51940.9252 EELEC = -484176.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 379062.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317998.4698 EKtot = 78180.1812 EPtot = -396178.6509 BOND = 1359.7649 ANGLE = 3668.5057 DIHED = 5410.2768 1-4 NB = 1767.2953 1-4 EEL = 24356.9855 VDWAALS = 52566.4841 EELEC = -485307.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 379063.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -317998.3904 EKtot = 77887.7929 EPtot = -395886.1833 BOND = 1378.1367 ANGLE = 3622.3106 DIHED = 5402.0994 1-4 NB = 1807.8589 1-4 EEL = 24348.8543 VDWAALS = 52398.9954 EELEC = -484844.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 379064.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317998.3693 EKtot = 78177.5952 EPtot = -396175.9645 BOND = 1411.5873 ANGLE = 3695.0489 DIHED = 5429.1173 1-4 NB = 1791.2716 1-4 EEL = 24328.2265 VDWAALS = 52547.9850 EELEC = -485379.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 379065.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -317998.3508 EKtot = 77908.7180 EPtot = -395907.0687 BOND = 1396.2270 ANGLE = 3703.3612 DIHED = 5388.4694 1-4 NB = 1776.2393 1-4 EEL = 24310.0804 VDWAALS = 52037.3375 EELEC = -484518.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 379066.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317997.4280 EKtot = 78237.4400 EPtot = -396234.8680 BOND = 1394.1939 ANGLE = 3670.2695 DIHED = 5432.1532 1-4 NB = 1798.3145 1-4 EEL = 24302.0613 VDWAALS = 52252.8632 EELEC = -485084.7237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 379067.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -317997.9479 EKtot = 77699.4633 EPtot = -395697.4112 BOND = 1422.1014 ANGLE = 3750.1276 DIHED = 5381.2489 1-4 NB = 1793.9666 1-4 EEL = 24283.2550 VDWAALS = 52260.8957 EELEC = -484589.0063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 379068.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317997.0680 EKtot = 78158.7070 EPtot = -396155.7750 BOND = 1483.9849 ANGLE = 3744.8214 DIHED = 5401.4672 1-4 NB = 1765.2704 1-4 EEL = 24312.5668 VDWAALS = 52829.5601 EELEC = -485693.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 379069.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317998.9701 EKtot = 78163.0428 EPtot = -396162.0129 BOND = 1383.4235 ANGLE = 3705.2146 DIHED = 5405.7708 1-4 NB = 1792.9512 1-4 EEL = 24344.7393 VDWAALS = 52181.4253 EELEC = -484975.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 379070.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -317998.6000 EKtot = 77708.7109 EPtot = -395707.3108 BOND = 1345.7147 ANGLE = 3676.3273 DIHED = 5383.4625 1-4 NB = 1823.0126 1-4 EEL = 24392.2027 VDWAALS = 52375.7863 EELEC = -484703.8171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 379071.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317998.4471 EKtot = 78234.7569 EPtot = -396233.2040 BOND = 1410.4887 ANGLE = 3739.4616 DIHED = 5387.2072 1-4 NB = 1763.6537 1-4 EEL = 24313.2347 VDWAALS = 52635.6838 EELEC = -485482.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 379072.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317999.2979 EKtot = 78219.1136 EPtot = -396218.4116 BOND = 1484.3815 ANGLE = 3709.6009 DIHED = 5378.9939 1-4 NB = 1795.4710 1-4 EEL = 24300.1011 VDWAALS = 52204.0109 EELEC = -485090.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 379073.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318000.2505 EKtot = 78335.5006 EPtot = -396335.7510 BOND = 1401.6995 ANGLE = 3687.1122 DIHED = 5390.9140 1-4 NB = 1787.7912 1-4 EEL = 24364.1896 VDWAALS = 52523.2180 EELEC = -485490.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 379074.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317999.5145 EKtot = 78030.0944 EPtot = -396029.6090 BOND = 1418.6118 ANGLE = 3710.4043 DIHED = 5376.6263 1-4 NB = 1781.9516 1-4 EEL = 24248.1652 VDWAALS = 52183.8938 EELEC = -484749.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 379075.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317999.8778 EKtot = 78222.9733 EPtot = -396222.8510 BOND = 1441.8954 ANGLE = 3663.9673 DIHED = 5386.7979 1-4 NB = 1801.3650 1-4 EEL = 24313.0259 VDWAALS = 52793.7582 EELEC = -485623.6608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 379076.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317999.2807 EKtot = 78023.0892 EPtot = -396022.3699 BOND = 1419.0880 ANGLE = 3751.3321 DIHED = 5447.4626 1-4 NB = 1790.6964 1-4 EEL = 24372.7900 VDWAALS = 52064.3335 EELEC = -484868.0725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 379077.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -317998.5502 EKtot = 77957.6232 EPtot = -395956.1734 BOND = 1433.3096 ANGLE = 3653.6420 DIHED = 5394.9812 1-4 NB = 1796.7710 1-4 EEL = 24362.5429 VDWAALS = 52367.2326 EELEC = -484964.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 379078.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317999.3358 EKtot = 78439.3392 EPtot = -396438.6751 BOND = 1386.3022 ANGLE = 3694.9102 DIHED = 5407.5077 1-4 NB = 1784.8958 1-4 EEL = 24301.6735 VDWAALS = 52393.2480 EELEC = -485407.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 379079.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317998.4681 EKtot = 78086.3953 EPtot = -396084.8633 BOND = 1414.8699 ANGLE = 3718.9504 DIHED = 5372.7571 1-4 NB = 1804.4537 1-4 EEL = 24374.4603 VDWAALS = 52914.8137 EELEC = -485685.1685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 379080.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317997.7596 EKtot = 77994.8499 EPtot = -395992.6095 BOND = 1439.4897 ANGLE = 3718.2748 DIHED = 5411.0327 1-4 NB = 1758.3598 1-4 EEL = 24279.8499 VDWAALS = 52213.2895 EELEC = -484812.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 379081.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317998.3507 EKtot = 78314.2711 EPtot = -396312.6217 BOND = 1389.9857 ANGLE = 3758.8448 DIHED = 5397.3460 1-4 NB = 1796.0769 1-4 EEL = 24322.8497 VDWAALS = 52321.9791 EELEC = -485299.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 379082.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318000.0133 EKtot = 78047.7898 EPtot = -396047.8032 BOND = 1361.7571 ANGLE = 3692.0773 DIHED = 5435.3058 1-4 NB = 1778.5954 1-4 EEL = 24399.3783 VDWAALS = 52374.8863 EELEC = -485089.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 379083.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317998.3102 EKtot = 78177.4044 EPtot = -396175.7146 BOND = 1401.9234 ANGLE = 3728.5866 DIHED = 5388.4289 1-4 NB = 1792.2384 1-4 EEL = 24291.3745 VDWAALS = 52838.0164 EELEC = -485616.2829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 379084.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -317998.3357 EKtot = 78321.6024 EPtot = -396319.9381 BOND = 1407.1480 ANGLE = 3744.6888 DIHED = 5423.6929 1-4 NB = 1782.9241 1-4 EEL = 24339.8599 VDWAALS = 51915.6135 EELEC = -484933.8651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 379085.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -317999.2221 EKtot = 78358.8493 EPtot = -396358.0714 BOND = 1330.6887 ANGLE = 3651.4898 DIHED = 5404.0501 1-4 NB = 1826.5693 1-4 EEL = 24384.3833 VDWAALS = 51613.7268 EELEC = -484568.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 379086.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317999.9195 EKtot = 78277.4154 EPtot = -396277.3349 BOND = 1428.8721 ANGLE = 3678.4379 DIHED = 5401.8796 1-4 NB = 1792.7167 1-4 EEL = 24416.9018 VDWAALS = 52426.0577 EELEC = -485422.2006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 379087.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -317999.5415 EKtot = 78460.7304 EPtot = -396460.2719 BOND = 1363.6796 ANGLE = 3707.2835 DIHED = 5373.5971 1-4 NB = 1779.0690 1-4 EEL = 24320.9473 VDWAALS = 53160.5666 EELEC = -486165.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8974E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 379088.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317997.1917 EKtot = 78146.8825 EPtot = -396144.0742 BOND = 1388.3038 ANGLE = 3750.2478 DIHED = 5377.0970 1-4 NB = 1809.8716 1-4 EEL = 24302.9315 VDWAALS = 53030.9402 EELEC = -485803.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 379089.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -317999.1898 EKtot = 77867.2170 EPtot = -395866.4068 BOND = 1389.8001 ANGLE = 3693.0873 DIHED = 5424.0230 1-4 NB = 1821.0059 1-4 EEL = 24368.4986 VDWAALS = 52524.0549 EELEC = -485086.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 379090.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317997.8581 EKtot = 78122.5250 EPtot = -396120.3832 BOND = 1372.5511 ANGLE = 3758.1950 DIHED = 5413.8769 1-4 NB = 1767.8668 1-4 EEL = 24351.4159 VDWAALS = 52167.6927 EELEC = -484951.9815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 379091.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -317998.2794 EKtot = 77906.6091 EPtot = -395904.8885 BOND = 1410.9572 ANGLE = 3739.5231 DIHED = 5376.7559 1-4 NB = 1786.1535 1-4 EEL = 24371.6315 VDWAALS = 52831.6441 EELEC = -485421.5539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 379092.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -317997.5204 EKtot = 77965.7786 EPtot = -395963.2990 BOND = 1378.6304 ANGLE = 3679.4207 DIHED = 5390.6407 1-4 NB = 1773.7460 1-4 EEL = 24295.3248 VDWAALS = 52332.3611 EELEC = -484813.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 379093.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317998.2995 EKtot = 78274.2105 EPtot = -396272.5100 BOND = 1334.1007 ANGLE = 3668.4235 DIHED = 5433.5056 1-4 NB = 1807.6259 1-4 EEL = 24351.2912 VDWAALS = 52542.3903 EELEC = -485409.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 379094.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -317996.1537 EKtot = 77994.3515 EPtot = -395990.5052 BOND = 1376.8741 ANGLE = 3695.6801 DIHED = 5407.2234 1-4 NB = 1791.7519 1-4 EEL = 24365.1430 VDWAALS = 52801.3467 EELEC = -485428.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 379095.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317998.6701 EKtot = 78109.4647 EPtot = -396108.1348 BOND = 1433.1443 ANGLE = 3645.8326 DIHED = 5419.5148 1-4 NB = 1788.4576 1-4 EEL = 24279.3164 VDWAALS = 52222.3487 EELEC = -484896.7492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 379096.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317997.1034 EKtot = 78330.6202 EPtot = -396327.7236 BOND = 1421.1672 ANGLE = 3668.3052 DIHED = 5384.4754 1-4 NB = 1796.0272 1-4 EEL = 24361.1604 VDWAALS = 52788.1228 EELEC = -485746.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 379097.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317998.3682 EKtot = 78257.8053 EPtot = -396256.1735 BOND = 1322.6738 ANGLE = 3712.1709 DIHED = 5398.4071 1-4 NB = 1817.5326 1-4 EEL = 24364.6380 VDWAALS = 52432.0300 EELEC = -485303.6258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 379098.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317996.3205 EKtot = 78044.1027 EPtot = -396040.4232 BOND = 1420.1804 ANGLE = 3741.1075 DIHED = 5377.0284 1-4 NB = 1800.9711 1-4 EEL = 24274.7526 VDWAALS = 52768.2385 EELEC = -485422.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 379099.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317997.7742 EKtot = 78251.0272 EPtot = -396248.8014 BOND = 1383.5014 ANGLE = 3730.3745 DIHED = 5367.5255 1-4 NB = 1816.1307 1-4 EEL = 24324.3266 VDWAALS = 52861.1947 EELEC = -485731.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 379100.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317998.7910 EKtot = 78369.5875 EPtot = -396368.3785 BOND = 1372.5461 ANGLE = 3695.9444 DIHED = 5387.9841 1-4 NB = 1780.2772 1-4 EEL = 24384.4577 VDWAALS = 52269.1502 EELEC = -485258.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 379101.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317999.4648 EKtot = 78249.5817 EPtot = -396249.0466 BOND = 1360.6363 ANGLE = 3735.0686 DIHED = 5437.5197 1-4 NB = 1764.0121 1-4 EEL = 24324.7458 VDWAALS = 52884.2152 EELEC = -485755.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 379102.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318000.3353 EKtot = 78362.5213 EPtot = -396362.8567 BOND = 1437.0325 ANGLE = 3654.2501 DIHED = 5430.6538 1-4 NB = 1778.5814 1-4 EEL = 24282.9806 VDWAALS = 52243.5643 EELEC = -485189.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 379103.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -317997.6485 EKtot = 77761.9043 EPtot = -395759.5528 BOND = 1412.9272 ANGLE = 3726.0763 DIHED = 5404.1810 1-4 NB = 1770.2331 1-4 EEL = 24326.4866 VDWAALS = 52387.9698 EELEC = -484787.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 379104.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -317999.2321 EKtot = 77871.5808 EPtot = -395870.8129 BOND = 1363.6350 ANGLE = 3630.7827 DIHED = 5381.2288 1-4 NB = 1794.8771 1-4 EEL = 24376.3034 VDWAALS = 52217.6220 EELEC = -484635.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 379105.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -317998.9782 EKtot = 78485.8401 EPtot = -396484.8184 BOND = 1367.3119 ANGLE = 3705.4176 DIHED = 5412.8129 1-4 NB = 1791.7852 1-4 EEL = 24326.6844 VDWAALS = 52343.2530 EELEC = -485432.0834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 379106.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317998.2834 EKtot = 78312.7824 EPtot = -396311.0657 BOND = 1394.2539 ANGLE = 3747.8556 DIHED = 5420.8693 1-4 NB = 1744.1688 1-4 EEL = 24345.4089 VDWAALS = 52868.5588 EELEC = -485832.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 379107.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317998.5727 EKtot = 78028.4223 EPtot = -396026.9950 BOND = 1389.3680 ANGLE = 3726.4953 DIHED = 5385.1169 1-4 NB = 1777.1162 1-4 EEL = 24313.8094 VDWAALS = 52195.9556 EELEC = -484814.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 379108.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317998.8548 EKtot = 78247.2894 EPtot = -396246.1442 BOND = 1374.4146 ANGLE = 3732.6058 DIHED = 5365.0890 1-4 NB = 1835.0135 1-4 EEL = 24310.5942 VDWAALS = 52469.7202 EELEC = -485333.5816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 379109.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -317998.0282 EKtot = 77813.3702 EPtot = -395811.3983 BOND = 1378.2354 ANGLE = 3666.4638 DIHED = 5357.2549 1-4 NB = 1789.7967 1-4 EEL = 24358.0780 VDWAALS = 52356.6124 EELEC = -484717.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 379110.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -317998.2260 EKtot = 78322.3809 EPtot = -396320.6069 BOND = 1344.8667 ANGLE = 3696.0442 DIHED = 5366.0502 1-4 NB = 1804.5778 1-4 EEL = 24383.0345 VDWAALS = 53001.4311 EELEC = -485916.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 379111.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317997.8610 EKtot = 78030.0830 EPtot = -396027.9440 BOND = 1451.5299 ANGLE = 3731.8109 DIHED = 5377.8137 1-4 NB = 1782.4804 1-4 EEL = 24325.0244 VDWAALS = 52374.8034 EELEC = -485071.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 379112.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317999.2399 EKtot = 77976.8841 EPtot = -395976.1239 BOND = 1398.7527 ANGLE = 3685.5952 DIHED = 5407.0349 1-4 NB = 1818.0498 1-4 EEL = 24388.8514 VDWAALS = 52476.8237 EELEC = -485151.2315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 379113.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318000.0561 EKtot = 78511.4846 EPtot = -396511.5407 BOND = 1400.6208 ANGLE = 3682.8240 DIHED = 5396.4012 1-4 NB = 1753.2354 1-4 EEL = 24341.2007 VDWAALS = 52553.9944 EELEC = -485639.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 379114.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317998.5315 EKtot = 78239.9580 EPtot = -396238.4896 BOND = 1388.1407 ANGLE = 3715.5282 DIHED = 5424.2486 1-4 NB = 1778.7776 1-4 EEL = 24340.2962 VDWAALS = 52171.4621 EELEC = -485056.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 379115.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -317996.4423 EKtot = 77930.6531 EPtot = -395927.0954 BOND = 1412.9379 ANGLE = 3659.0124 DIHED = 5427.8693 1-4 NB = 1784.3966 1-4 EEL = 24313.7058 VDWAALS = 52492.9884 EELEC = -485018.0057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 379116.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317998.6066 EKtot = 77990.9185 EPtot = -395989.5252 BOND = 1398.3694 ANGLE = 3651.9737 DIHED = 5378.7465 1-4 NB = 1774.9206 1-4 EEL = 24351.1353 VDWAALS = 52418.0126 EELEC = -484962.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 379117.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -317998.1801 EKtot = 77759.1611 EPtot = -395757.3411 BOND = 1418.9252 ANGLE = 3643.9225 DIHED = 5409.0711 1-4 NB = 1776.5921 1-4 EEL = 24394.9164 VDWAALS = 52400.7358 EELEC = -484801.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 379118.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -317996.6669 EKtot = 77882.0176 EPtot = -395878.6845 BOND = 1394.9388 ANGLE = 3661.0990 DIHED = 5373.0446 1-4 NB = 1789.2373 1-4 EEL = 24375.6657 VDWAALS = 51854.0538 EELEC = -484326.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 379119.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -317999.1038 EKtot = 78405.9267 EPtot = -396405.0305 BOND = 1418.7271 ANGLE = 3669.1275 DIHED = 5363.7344 1-4 NB = 1758.6279 1-4 EEL = 24324.5979 VDWAALS = 52244.1275 EELEC = -485183.9727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 379120.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317998.6007 EKtot = 78271.8885 EPtot = -396270.4891 BOND = 1370.1193 ANGLE = 3680.3369 DIHED = 5393.1790 1-4 NB = 1810.0608 1-4 EEL = 24346.9839 VDWAALS = 52141.4174 EELEC = -485012.5865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 379121.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317998.7203 EKtot = 78369.6032 EPtot = -396368.3235 BOND = 1367.2048 ANGLE = 3751.2999 DIHED = 5410.6190 1-4 NB = 1787.4076 1-4 EEL = 24284.9732 VDWAALS = 52488.4009 EELEC = -485458.2290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 379122.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.0780 EKtot = 78102.1451 EPtot = -396099.2232 BOND = 1419.6608 ANGLE = 3727.2964 DIHED = 5392.7614 1-4 NB = 1766.3729 1-4 EEL = 24334.1586 VDWAALS = 52153.7473 EELEC = -484893.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 379123.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317996.7235 EKtot = 78312.0083 EPtot = -396308.7318 BOND = 1381.5188 ANGLE = 3751.0795 DIHED = 5423.0431 1-4 NB = 1778.9941 1-4 EEL = 24328.6871 VDWAALS = 52525.0373 EELEC = -485497.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 379124.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317997.6710 EKtot = 78094.1851 EPtot = -396091.8561 BOND = 1423.2870 ANGLE = 3678.4492 DIHED = 5412.2387 1-4 NB = 1783.2655 1-4 EEL = 24338.6020 VDWAALS = 52291.0779 EELEC = -485018.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 379125.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -317998.4646 EKtot = 78303.9588 EPtot = -396302.4233 BOND = 1385.1350 ANGLE = 3695.8780 DIHED = 5423.1683 1-4 NB = 1803.1944 1-4 EEL = 24391.6929 VDWAALS = 52808.5510 EELEC = -485810.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 379126.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -317996.6680 EKtot = 77656.3645 EPtot = -395653.0325 BOND = 1412.0046 ANGLE = 3726.2890 DIHED = 5429.1183 1-4 NB = 1777.6974 1-4 EEL = 24250.3277 VDWAALS = 52769.9548 EELEC = -485018.4243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 379127.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -317999.9310 EKtot = 78410.7959 EPtot = -396410.7268 BOND = 1372.4416 ANGLE = 3699.5297 DIHED = 5401.7393 1-4 NB = 1794.0362 1-4 EEL = 24318.2337 VDWAALS = 52496.0432 EELEC = -485492.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 379128.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317996.5796 EKtot = 78142.1529 EPtot = -396138.7324 BOND = 1385.2034 ANGLE = 3782.0672 DIHED = 5407.8788 1-4 NB = 1811.5621 1-4 EEL = 24367.0772 VDWAALS = 51674.7431 EELEC = -484567.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 379129.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317999.0528 EKtot = 78207.0062 EPtot = -396206.0590 BOND = 1380.3486 ANGLE = 3738.2664 DIHED = 5406.1739 1-4 NB = 1766.0453 1-4 EEL = 24335.6011 VDWAALS = 52449.9267 EELEC = -485282.4210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 379130.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317998.8217 EKtot = 78209.7711 EPtot = -396208.5928 BOND = 1374.9873 ANGLE = 3677.5167 DIHED = 5365.8244 1-4 NB = 1805.8401 1-4 EEL = 24349.1855 VDWAALS = 53270.9430 EELEC = -486052.8898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 379131.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317998.1757 EKtot = 78093.5304 EPtot = -396091.7060 BOND = 1340.8496 ANGLE = 3755.8844 DIHED = 5366.3787 1-4 NB = 1834.1139 1-4 EEL = 24386.5545 VDWAALS = 51748.4341 EELEC = -484523.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 379132.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318000.2127 EKtot = 78026.4840 EPtot = -396026.6967 BOND = 1406.7344 ANGLE = 3656.5146 DIHED = 5408.1667 1-4 NB = 1794.4741 1-4 EEL = 24294.7300 VDWAALS = 52330.8411 EELEC = -484918.1575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 379133.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317998.6177 EKtot = 78133.1560 EPtot = -396131.7737 BOND = 1411.6739 ANGLE = 3701.6220 DIHED = 5427.9174 1-4 NB = 1787.0740 1-4 EEL = 24404.1481 VDWAALS = 52572.0818 EELEC = -485436.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 379134.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317999.6209 EKtot = 78256.2254 EPtot = -396255.8463 BOND = 1366.2475 ANGLE = 3665.2664 DIHED = 5379.9068 1-4 NB = 1818.8543 1-4 EEL = 24369.7192 VDWAALS = 52792.9379 EELEC = -485648.7785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 379135.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317998.8724 EKtot = 78175.3694 EPtot = -396174.2419 BOND = 1387.4872 ANGLE = 3675.2570 DIHED = 5417.1308 1-4 NB = 1796.2254 1-4 EEL = 24299.7812 VDWAALS = 52724.5822 EELEC = -485474.7058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 379136.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -317998.3799 EKtot = 77873.8336 EPtot = -395872.2135 BOND = 1346.4657 ANGLE = 3801.6094 DIHED = 5413.5203 1-4 NB = 1816.9556 1-4 EEL = 24308.7996 VDWAALS = 52439.1822 EELEC = -484998.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 379137.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317999.2877 EKtot = 78135.9344 EPtot = -396135.2221 BOND = 1379.1844 ANGLE = 3742.8482 DIHED = 5361.6369 1-4 NB = 1814.4367 1-4 EEL = 24383.7888 VDWAALS = 52319.7505 EELEC = -485136.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 379138.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317999.5083 EKtot = 78164.3717 EPtot = -396163.8800 BOND = 1481.7106 ANGLE = 3625.0867 DIHED = 5382.6126 1-4 NB = 1783.9870 1-4 EEL = 24333.4876 VDWAALS = 52661.6251 EELEC = -485432.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 379139.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318000.2389 EKtot = 78196.9419 EPtot = -396197.1809 BOND = 1324.7571 ANGLE = 3730.9838 DIHED = 5362.8694 1-4 NB = 1817.0366 1-4 EEL = 24362.3031 VDWAALS = 52473.3554 EELEC = -485268.4862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 379140.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317999.5444 EKtot = 78332.5965 EPtot = -396332.1409 BOND = 1408.7276 ANGLE = 3674.6782 DIHED = 5400.0709 1-4 NB = 1801.6967 1-4 EEL = 24295.6151 VDWAALS = 52743.7128 EELEC = -485656.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 379141.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318001.2955 EKtot = 78260.1172 EPtot = -396261.4127 BOND = 1414.9944 ANGLE = 3699.9766 DIHED = 5408.2229 1-4 NB = 1802.0236 1-4 EEL = 24386.1846 VDWAALS = 52152.7554 EELEC = -485125.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 379142.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -317997.9490 EKtot = 77855.4210 EPtot = -395853.3701 BOND = 1407.9057 ANGLE = 3739.6978 DIHED = 5379.7073 1-4 NB = 1815.7472 1-4 EEL = 24366.3206 VDWAALS = 52294.6940 EELEC = -484857.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 379143.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317999.2867 EKtot = 78296.3760 EPtot = -396295.6627 BOND = 1383.0350 ANGLE = 3731.3722 DIHED = 5407.7324 1-4 NB = 1813.7449 1-4 EEL = 24278.3918 VDWAALS = 52870.8377 EELEC = -485780.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 379144.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317999.1077 EKtot = 77959.3819 EPtot = -395958.4897 BOND = 1417.9375 ANGLE = 3688.1441 DIHED = 5415.7644 1-4 NB = 1803.2524 1-4 EEL = 24317.5898 VDWAALS = 52531.7599 EELEC = -485132.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 379145.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318000.1220 EKtot = 78126.8782 EPtot = -396127.0002 BOND = 1396.2444 ANGLE = 3632.0344 DIHED = 5442.5066 1-4 NB = 1784.3878 1-4 EEL = 24312.6878 VDWAALS = 52267.8102 EELEC = -484962.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 379146.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -317997.3968 EKtot = 78001.7499 EPtot = -395999.1467 BOND = 1430.7765 ANGLE = 3773.0876 DIHED = 5385.4134 1-4 NB = 1761.1243 1-4 EEL = 24378.9208 VDWAALS = 52405.4422 EELEC = -485133.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 379147.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -317998.2556 EKtot = 77872.6591 EPtot = -395870.9146 BOND = 1418.2460 ANGLE = 3745.1969 DIHED = 5399.6691 1-4 NB = 1790.1347 1-4 EEL = 24266.0632 VDWAALS = 52649.0497 EELEC = -485139.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 379148.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317998.5168 EKtot = 78123.5518 EPtot = -396122.0686 BOND = 1414.2287 ANGLE = 3715.9359 DIHED = 5394.2740 1-4 NB = 1821.3364 1-4 EEL = 24334.0141 VDWAALS = 52436.7568 EELEC = -485238.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 379149.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317998.7246 EKtot = 78193.2258 EPtot = -396191.9504 BOND = 1396.7425 ANGLE = 3678.3155 DIHED = 5390.5960 1-4 NB = 1793.8470 1-4 EEL = 24355.0347 VDWAALS = 52685.6672 EELEC = -485492.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 379150.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -317998.6915 EKtot = 77807.4954 EPtot = -395806.1869 BOND = 1415.5706 ANGLE = 3634.4227 DIHED = 5401.0123 1-4 NB = 1804.5619 1-4 EEL = 24439.2208 VDWAALS = 51997.3913 EELEC = -484498.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 379151.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -317997.8811 EKtot = 77973.1978 EPtot = -395971.0789 BOND = 1423.9475 ANGLE = 3656.6610 DIHED = 5398.5255 1-4 NB = 1787.0645 1-4 EEL = 24415.2597 VDWAALS = 51821.5507 EELEC = -484474.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 379152.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317997.5527 EKtot = 78355.7582 EPtot = -396353.3109 BOND = 1416.1605 ANGLE = 3758.8982 DIHED = 5387.3284 1-4 NB = 1784.4319 1-4 EEL = 24317.6609 VDWAALS = 52153.0729 EELEC = -485170.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 379153.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317998.0405 EKtot = 78045.2832 EPtot = -396043.3237 BOND = 1387.5105 ANGLE = 3684.9605 DIHED = 5376.6927 1-4 NB = 1805.5353 1-4 EEL = 24407.3341 VDWAALS = 52581.1585 EELEC = -485286.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 379154.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317999.5822 EKtot = 78049.3210 EPtot = -396048.9032 BOND = 1372.7275 ANGLE = 3691.2948 DIHED = 5406.4718 1-4 NB = 1820.8872 1-4 EEL = 24331.2464 VDWAALS = 52752.9917 EELEC = -485424.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 379155.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317998.3583 EKtot = 78235.0763 EPtot = -396233.4346 BOND = 1338.6743 ANGLE = 3768.3339 DIHED = 5415.8571 1-4 NB = 1801.2380 1-4 EEL = 24348.0594 VDWAALS = 52623.0068 EELEC = -485528.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 379156.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317999.2160 EKtot = 78206.4005 EPtot = -396205.6165 BOND = 1401.7554 ANGLE = 3684.2342 DIHED = 5467.6796 1-4 NB = 1779.7514 1-4 EEL = 24360.9942 VDWAALS = 52442.1535 EELEC = -485342.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 379157.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317999.2186 EKtot = 78134.9826 EPtot = -396134.2012 BOND = 1384.2945 ANGLE = 3712.1052 DIHED = 5432.7842 1-4 NB = 1793.2854 1-4 EEL = 24329.4826 VDWAALS = 52117.6425 EELEC = -484903.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 379158.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318000.0111 EKtot = 78108.8519 EPtot = -396108.8630 BOND = 1417.4069 ANGLE = 3634.4292 DIHED = 5369.2713 1-4 NB = 1788.2876 1-4 EEL = 24332.0123 VDWAALS = 52584.2636 EELEC = -485234.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 379159.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -317999.1073 EKtot = 78072.4178 EPtot = -396071.5251 BOND = 1399.2751 ANGLE = 3726.1962 DIHED = 5408.7670 1-4 NB = 1816.1539 1-4 EEL = 24366.0183 VDWAALS = 51870.4498 EELEC = -484658.3854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 379160.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317997.3641 EKtot = 77977.5868 EPtot = -395974.9509 BOND = 1435.2081 ANGLE = 3731.8341 DIHED = 5369.3016 1-4 NB = 1789.0783 1-4 EEL = 24328.6938 VDWAALS = 52336.3168 EELEC = -484965.3837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 379161.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317998.4570 EKtot = 78080.2349 EPtot = -396078.6919 BOND = 1357.2684 ANGLE = 3653.3270 DIHED = 5412.0063 1-4 NB = 1779.1097 1-4 EEL = 24291.7264 VDWAALS = 52390.7817 EELEC = -484962.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 379162.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -317999.4052 EKtot = 78427.4412 EPtot = -396426.8464 BOND = 1367.5435 ANGLE = 3636.8592 DIHED = 5385.6400 1-4 NB = 1790.9734 1-4 EEL = 24305.7777 VDWAALS = 52210.9204 EELEC = -485124.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 379163.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -317999.1391 EKtot = 78399.7280 EPtot = -396398.8671 BOND = 1396.1770 ANGLE = 3646.7233 DIHED = 5387.8842 1-4 NB = 1776.1021 1-4 EEL = 24350.3638 VDWAALS = 51938.7423 EELEC = -484894.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 379164.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318000.0296 EKtot = 78067.7311 EPtot = -396067.7607 BOND = 1380.5816 ANGLE = 3693.1757 DIHED = 5405.6813 1-4 NB = 1780.9210 1-4 EEL = 24376.0552 VDWAALS = 52673.6846 EELEC = -485377.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 379165.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318000.9324 EKtot = 78301.3099 EPtot = -396302.2424 BOND = 1379.2528 ANGLE = 3632.5078 DIHED = 5393.1643 1-4 NB = 1767.5747 1-4 EEL = 24359.0197 VDWAALS = 52039.9689 EELEC = -484873.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 379166.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -317998.4902 EKtot = 77853.5293 EPtot = -395852.0194 BOND = 1363.2338 ANGLE = 3678.6781 DIHED = 5359.3084 1-4 NB = 1816.1506 1-4 EEL = 24384.4288 VDWAALS = 52505.4292 EELEC = -484959.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 379167.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317998.4568 EKtot = 77994.9827 EPtot = -395993.4395 BOND = 1378.0504 ANGLE = 3726.8233 DIHED = 5371.5836 1-4 NB = 1795.5935 1-4 EEL = 24388.0253 VDWAALS = 52145.3448 EELEC = -484798.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 379168.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -317999.0929 EKtot = 78355.6995 EPtot = -396354.7924 BOND = 1416.7670 ANGLE = 3599.8261 DIHED = 5363.8087 1-4 NB = 1797.6954 1-4 EEL = 24321.7447 VDWAALS = 52548.8611 EELEC = -485403.4955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 379169.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317998.2490 EKtot = 78198.2932 EPtot = -396196.5423 BOND = 1367.9156 ANGLE = 3659.5829 DIHED = 5388.1302 1-4 NB = 1814.9902 1-4 EEL = 24375.4020 VDWAALS = 52488.6289 EELEC = -485291.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 379170.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -317999.3897 EKtot = 78187.9452 EPtot = -396187.3348 BOND = 1416.6503 ANGLE = 3652.7031 DIHED = 5460.9397 1-4 NB = 1783.4062 1-4 EEL = 24342.9210 VDWAALS = 52141.7578 EELEC = -484985.7131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3684E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 379171.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -317998.2853 EKtot = 77922.6517 EPtot = -395920.9369 BOND = 1367.1848 ANGLE = 3710.7516 DIHED = 5403.3984 1-4 NB = 1782.5734 1-4 EEL = 24371.5709 VDWAALS = 52713.6919 EELEC = -485270.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 379172.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -317999.3694 EKtot = 78000.6388 EPtot = -396000.0082 BOND = 1396.5323 ANGLE = 3726.5100 DIHED = 5372.6043 1-4 NB = 1767.9608 1-4 EEL = 24329.7078 VDWAALS = 52056.2571 EELEC = -484649.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 379173.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317998.7740 EKtot = 78260.4168 EPtot = -396259.1908 BOND = 1348.8293 ANGLE = 3737.8655 DIHED = 5353.5724 1-4 NB = 1798.5496 1-4 EEL = 24319.4739 VDWAALS = 52170.1942 EELEC = -484987.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 379174.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -317999.3540 EKtot = 77896.7971 EPtot = -395896.1511 BOND = 1347.5121 ANGLE = 3615.2586 DIHED = 5390.9513 1-4 NB = 1826.5159 1-4 EEL = 24426.0022 VDWAALS = 52242.0065 EELEC = -484744.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 379175.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -317997.2727 EKtot = 78058.2332 EPtot = -396055.5059 BOND = 1409.2837 ANGLE = 3630.3238 DIHED = 5428.4070 1-4 NB = 1799.0351 1-4 EEL = 24344.9275 VDWAALS = 51883.1855 EELEC = -484550.6685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 379176.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -317996.5822 EKtot = 77606.0013 EPtot = -395602.5835 BOND = 1424.3616 ANGLE = 3674.8388 DIHED = 5396.0836 1-4 NB = 1802.4820 1-4 EEL = 24382.2193 VDWAALS = 52385.9226 EELEC = -484668.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9037E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 379177.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -317999.0289 EKtot = 78325.4469 EPtot = -396324.4759 BOND = 1371.7382 ANGLE = 3692.0738 DIHED = 5394.1313 1-4 NB = 1782.5036 1-4 EEL = 24371.9173 VDWAALS = 51998.6256 EELEC = -484935.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 379178.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317998.3691 EKtot = 78216.1234 EPtot = -396214.4924 BOND = 1420.1607 ANGLE = 3689.2306 DIHED = 5420.5006 1-4 NB = 1772.9265 1-4 EEL = 24300.0999 VDWAALS = 51804.3735 EELEC = -484621.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 379179.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317996.9023 EKtot = 78331.8180 EPtot = -396328.7203 BOND = 1389.1507 ANGLE = 3691.5998 DIHED = 5366.8192 1-4 NB = 1778.6727 1-4 EEL = 24353.2506 VDWAALS = 52432.9209 EELEC = -485341.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 379180.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317997.9137 EKtot = 78145.4732 EPtot = -396143.3869 BOND = 1415.7028 ANGLE = 3662.8007 DIHED = 5369.0061 1-4 NB = 1792.9471 1-4 EEL = 24377.5636 VDWAALS = 52724.3410 EELEC = -485485.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 379181.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317997.5118 EKtot = 77989.7999 EPtot = -395987.3118 BOND = 1373.5454 ANGLE = 3728.2740 DIHED = 5382.8217 1-4 NB = 1787.7411 1-4 EEL = 24352.0929 VDWAALS = 52362.2233 EELEC = -484974.0102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 379182.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317997.9189 EKtot = 78213.3416 EPtot = -396211.2605 BOND = 1461.2917 ANGLE = 3721.1895 DIHED = 5395.1210 1-4 NB = 1760.4846 1-4 EEL = 24352.8330 VDWAALS = 52477.4436 EELEC = -485379.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 379183.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317998.1555 EKtot = 78039.7993 EPtot = -396037.9548 BOND = 1455.2406 ANGLE = 3696.2824 DIHED = 5393.7844 1-4 NB = 1772.7519 1-4 EEL = 24324.9784 VDWAALS = 52734.3466 EELEC = -485415.3392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 379184.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -317998.5726 EKtot = 77943.8446 EPtot = -395942.4172 BOND = 1404.2330 ANGLE = 3703.5935 DIHED = 5394.9303 1-4 NB = 1796.2302 1-4 EEL = 24309.8979 VDWAALS = 52470.5496 EELEC = -485021.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 379185.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317997.8963 EKtot = 77968.8643 EPtot = -395966.7607 BOND = 1405.5509 ANGLE = 3741.3801 DIHED = 5400.5937 1-4 NB = 1780.8729 1-4 EEL = 24305.2550 VDWAALS = 52460.1966 EELEC = -485060.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 379186.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -317997.5865 EKtot = 77837.2878 EPtot = -395834.8743 BOND = 1370.8757 ANGLE = 3737.4245 DIHED = 5366.0879 1-4 NB = 1798.7361 1-4 EEL = 24362.6589 VDWAALS = 52092.8457 EELEC = -484563.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 379187.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317997.5732 EKtot = 78287.2679 EPtot = -396284.8411 BOND = 1378.7864 ANGLE = 3759.2822 DIHED = 5406.9793 1-4 NB = 1784.8952 1-4 EEL = 24341.4975 VDWAALS = 51726.3342 EELEC = -484682.6158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 379188.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -317997.6242 EKtot = 77906.9504 EPtot = -395904.5746 BOND = 1443.5655 ANGLE = 3728.0054 DIHED = 5459.4331 1-4 NB = 1795.6979 1-4 EEL = 24350.5948 VDWAALS = 52739.7772 EELEC = -485421.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 379189.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -317996.1504 EKtot = 77997.9893 EPtot = -395994.1397 BOND = 1401.3222 ANGLE = 3758.8697 DIHED = 5349.3959 1-4 NB = 1797.3088 1-4 EEL = 24314.7822 VDWAALS = 51940.8503 EELEC = -484556.6689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 379190.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318000.0500 EKtot = 78314.0015 EPtot = -396314.0515 BOND = 1379.2565 ANGLE = 3763.4852 DIHED = 5442.7844 1-4 NB = 1788.4772 1-4 EEL = 24402.3449 VDWAALS = 52652.3007 EELEC = -485742.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 379191.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317998.6146 EKtot = 77889.7616 EPtot = -395888.3762 BOND = 1412.5395 ANGLE = 3614.5736 DIHED = 5400.4526 1-4 NB = 1790.8850 1-4 EEL = 24394.6585 VDWAALS = 51824.1256 EELEC = -484325.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 379192.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317997.4467 EKtot = 78138.2091 EPtot = -396135.6557 BOND = 1527.1875 ANGLE = 3702.5438 DIHED = 5367.0966 1-4 NB = 1751.9893 1-4 EEL = 24361.6492 VDWAALS = 52623.8135 EELEC = -485469.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 379193.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -317999.8971 EKtot = 78305.1588 EPtot = -396305.0560 BOND = 1348.5380 ANGLE = 3684.2079 DIHED = 5381.7940 1-4 NB = 1816.1644 1-4 EEL = 24433.0734 VDWAALS = 52612.5525 EELEC = -485581.3862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 379194.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317998.1418 EKtot = 78262.8043 EPtot = -396260.9461 BOND = 1335.0311 ANGLE = 3794.3128 DIHED = 5429.0568 1-4 NB = 1776.1928 1-4 EEL = 24316.8695 VDWAALS = 52263.8370 EELEC = -485176.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 379195.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318000.0467 EKtot = 78152.9813 EPtot = -396153.0280 BOND = 1378.1562 ANGLE = 3700.9725 DIHED = 5397.4588 1-4 NB = 1780.4928 1-4 EEL = 24325.6983 VDWAALS = 52677.6005 EELEC = -485413.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 379196.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -317998.8063 EKtot = 78258.1379 EPtot = -396256.9442 BOND = 1381.7688 ANGLE = 3756.8768 DIHED = 5416.5453 1-4 NB = 1777.8324 1-4 EEL = 24340.8799 VDWAALS = 52305.6770 EELEC = -485236.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 379197.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317998.3383 EKtot = 78216.3206 EPtot = -396214.6589 BOND = 1374.2894 ANGLE = 3717.3525 DIHED = 5418.3777 1-4 NB = 1791.3860 1-4 EEL = 24345.2168 VDWAALS = 52123.2968 EELEC = -484984.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 379198.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -317997.9488 EKtot = 77943.8123 EPtot = -395941.7611 BOND = 1415.0808 ANGLE = 3769.9841 DIHED = 5389.1559 1-4 NB = 1785.1930 1-4 EEL = 24377.9140 VDWAALS = 52784.5955 EELEC = -485463.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 379199.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317998.5921 EKtot = 77941.0418 EPtot = -395939.6340 BOND = 1413.1985 ANGLE = 3753.2766 DIHED = 5431.9804 1-4 NB = 1787.1229 1-4 EEL = 24345.1748 VDWAALS = 52506.8717 EELEC = -485177.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 379200.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -317999.3456 EKtot = 78270.1879 EPtot = -396269.5335 BOND = 1428.0155 ANGLE = 3761.7914 DIHED = 5409.5803 1-4 NB = 1743.5295 1-4 EEL = 24357.5884 VDWAALS = 52404.6289 EELEC = -485374.6675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 379201.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -317999.3583 EKtot = 78489.8900 EPtot = -396489.2482 BOND = 1413.5573 ANGLE = 3703.2135 DIHED = 5436.1889 1-4 NB = 1788.0864 1-4 EEL = 24361.1834 VDWAALS = 53044.0000 EELEC = -486235.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 379202.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -317998.3885 EKtot = 78336.6949 EPtot = -396335.0835 BOND = 1383.4395 ANGLE = 3711.7357 DIHED = 5421.9495 1-4 NB = 1792.4161 1-4 EEL = 24312.3170 VDWAALS = 52216.6336 EELEC = -485173.5748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 379203.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317996.8428 EKtot = 78024.4517 EPtot = -396021.2945 BOND = 1411.0799 ANGLE = 3644.9892 DIHED = 5353.5768 1-4 NB = 1796.2930 1-4 EEL = 24349.8742 VDWAALS = 52468.8495 EELEC = -485045.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 379204.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317998.0643 EKtot = 78118.0066 EPtot = -396116.0709 BOND = 1425.4211 ANGLE = 3647.3848 DIHED = 5401.6300 1-4 NB = 1790.4474 1-4 EEL = 24313.0950 VDWAALS = 52175.9186 EELEC = -484869.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 379205.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -317997.9845 EKtot = 77943.9720 EPtot = -395941.9565 BOND = 1387.4877 ANGLE = 3686.4331 DIHED = 5399.2386 1-4 NB = 1778.9166 1-4 EEL = 24351.4347 VDWAALS = 52436.3622 EELEC = -484981.8295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 379206.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -317996.9404 EKtot = 77908.1816 EPtot = -395905.1220 BOND = 1394.1145 ANGLE = 3675.5415 DIHED = 5424.9520 1-4 NB = 1776.0986 1-4 EEL = 24408.9223 VDWAALS = 52441.7898 EELEC = -485026.5407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 379207.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -317999.2521 EKtot = 77723.4095 EPtot = -395722.6616 BOND = 1405.7466 ANGLE = 3706.1431 DIHED = 5400.6810 1-4 NB = 1766.3800 1-4 EEL = 24316.5892 VDWAALS = 51860.7345 EELEC = -484178.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 379208.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -317998.5458 EKtot = 78400.2957 EPtot = -396398.8415 BOND = 1455.3307 ANGLE = 3686.4000 DIHED = 5357.6863 1-4 NB = 1773.0080 1-4 EEL = 24318.7414 VDWAALS = 52132.0441 EELEC = -485122.0520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 379209.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -317997.1118 EKtot = 77971.9992 EPtot = -395969.1110 BOND = 1433.5035 ANGLE = 3674.6878 DIHED = 5388.4067 1-4 NB = 1795.4894 1-4 EEL = 24335.3779 VDWAALS = 52485.2597 EELEC = -485081.8362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 379210.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317997.9381 EKtot = 78143.8889 EPtot = -396141.8270 BOND = 1390.3726 ANGLE = 3724.8689 DIHED = 5390.2467 1-4 NB = 1798.5510 1-4 EEL = 24336.2800 VDWAALS = 52405.6896 EELEC = -485187.8357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 379211.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -317998.8592 EKtot = 78339.2579 EPtot = -396338.1170 BOND = 1418.2721 ANGLE = 3700.5391 DIHED = 5371.9193 1-4 NB = 1783.8132 1-4 EEL = 24346.6278 VDWAALS = 52746.3235 EELEC = -485705.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3302E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 379212.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -317999.7731 EKtot = 78662.5833 EPtot = -396662.3564 BOND = 1351.3548 ANGLE = 3709.1041 DIHED = 5406.8081 1-4 NB = 1776.4610 1-4 EEL = 24342.6402 VDWAALS = 52655.4299 EELEC = -485904.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 379213.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317997.7366 EKtot = 78076.6336 EPtot = -396074.3703 BOND = 1370.1319 ANGLE = 3725.1786 DIHED = 5390.9736 1-4 NB = 1759.9635 1-4 EEL = 24354.6191 VDWAALS = 53348.4607 EELEC = -486023.6977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 379214.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317998.7073 EKtot = 78387.4393 EPtot = -396386.1467 BOND = 1363.3664 ANGLE = 3727.0667 DIHED = 5414.6607 1-4 NB = 1798.6979 1-4 EEL = 24336.0016 VDWAALS = 52663.8408 EELEC = -485689.7807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 379215.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318000.1386 EKtot = 78034.3057 EPtot = -396034.4443 BOND = 1390.6919 ANGLE = 3727.4377 DIHED = 5418.0929 1-4 NB = 1784.8961 1-4 EEL = 24348.6510 VDWAALS = 53055.2662 EELEC = -485759.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 379216.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -317999.3988 EKtot = 78402.8377 EPtot = -396402.2365 BOND = 1410.0764 ANGLE = 3685.2332 DIHED = 5387.0491 1-4 NB = 1770.8887 1-4 EEL = 24379.9846 VDWAALS = 52243.2614 EELEC = -485278.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 379217.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317999.5941 EKtot = 78202.3143 EPtot = -396201.9084 BOND = 1406.6747 ANGLE = 3714.5775 DIHED = 5441.6219 1-4 NB = 1779.7728 1-4 EEL = 24414.7280 VDWAALS = 52037.4129 EELEC = -484996.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 379218.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317999.0633 EKtot = 78098.0995 EPtot = -396097.1628 BOND = 1386.6138 ANGLE = 3700.8977 DIHED = 5408.2316 1-4 NB = 1763.4066 1-4 EEL = 24345.6697 VDWAALS = 51972.9465 EELEC = -484674.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 379219.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317999.1877 EKtot = 78101.9247 EPtot = -396101.1124 BOND = 1416.5339 ANGLE = 3680.3316 DIHED = 5402.6731 1-4 NB = 1805.8571 1-4 EEL = 24352.6862 VDWAALS = 52066.3339 EELEC = -484825.5281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 379220.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -317997.8655 EKtot = 78008.8637 EPtot = -396006.7291 BOND = 1412.1000 ANGLE = 3725.7384 DIHED = 5428.7836 1-4 NB = 1759.9328 1-4 EEL = 24304.8063 VDWAALS = 52595.7780 EELEC = -485233.8682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 379221.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318000.0053 EKtot = 78264.5326 EPtot = -396264.5379 BOND = 1404.5806 ANGLE = 3618.0288 DIHED = 5399.4167 1-4 NB = 1801.9005 1-4 EEL = 24426.6228 VDWAALS = 52090.7039 EELEC = -485005.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 379222.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317999.8850 EKtot = 78033.1844 EPtot = -396033.0694 BOND = 1378.4382 ANGLE = 3726.9310 DIHED = 5429.0809 1-4 NB = 1775.8943 1-4 EEL = 24319.7269 VDWAALS = 52302.4638 EELEC = -484965.6044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 379223.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318000.7949 EKtot = 78300.3971 EPtot = -396301.1920 BOND = 1348.4739 ANGLE = 3747.4098 DIHED = 5435.5945 1-4 NB = 1803.5676 1-4 EEL = 24389.9366 VDWAALS = 52831.5640 EELEC = -485857.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 379224.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318000.0350 EKtot = 78180.0936 EPtot = -396180.1286 BOND = 1387.0972 ANGLE = 3693.8192 DIHED = 5418.2617 1-4 NB = 1796.9806 1-4 EEL = 24424.8129 VDWAALS = 52749.6364 EELEC = -485650.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 379225.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317999.9564 EKtot = 78016.8031 EPtot = -396016.7595 BOND = 1410.5237 ANGLE = 3683.2190 DIHED = 5415.7669 1-4 NB = 1756.2664 1-4 EEL = 24318.5692 VDWAALS = 52360.3657 EELEC = -484961.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 379226.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -317999.5858 EKtot = 78307.9304 EPtot = -396307.5162 BOND = 1413.9554 ANGLE = 3715.2571 DIHED = 5420.7373 1-4 NB = 1774.9204 1-4 EEL = 24394.7900 VDWAALS = 52311.6863 EELEC = -485338.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 379227.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317999.1210 EKtot = 78051.0949 EPtot = -396050.2159 BOND = 1379.6296 ANGLE = 3707.7968 DIHED = 5443.7192 1-4 NB = 1789.8655 1-4 EEL = 24414.5705 VDWAALS = 51343.1244 EELEC = -484128.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 379228.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -317999.3883 EKtot = 77835.6417 EPtot = -395835.0300 BOND = 1432.6688 ANGLE = 3664.2678 DIHED = 5421.3827 1-4 NB = 1800.1296 1-4 EEL = 24447.4070 VDWAALS = 52471.4552 EELEC = -485072.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 379229.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -317997.1773 EKtot = 77829.9092 EPtot = -395827.0865 BOND = 1448.4510 ANGLE = 3680.4179 DIHED = 5381.7025 1-4 NB = 1778.7928 1-4 EEL = 24324.4797 VDWAALS = 52136.2064 EELEC = -484577.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 379230.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317999.1351 EKtot = 78194.2603 EPtot = -396193.3954 BOND = 1412.1632 ANGLE = 3675.3629 DIHED = 5391.4381 1-4 NB = 1764.0179 1-4 EEL = 24401.1492 VDWAALS = 52140.4079 EELEC = -484977.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 379231.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317999.3578 EKtot = 78050.1992 EPtot = -396049.5570 BOND = 1402.8373 ANGLE = 3712.5590 DIHED = 5422.6019 1-4 NB = 1798.8351 1-4 EEL = 24414.3056 VDWAALS = 52297.2211 EELEC = -485097.9170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 379232.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -317999.5693 EKtot = 77925.8033 EPtot = -395925.3726 BOND = 1397.4259 ANGLE = 3674.5993 DIHED = 5355.9390 1-4 NB = 1795.1056 1-4 EEL = 24410.1366 VDWAALS = 52280.9890 EELEC = -484839.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 379233.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318000.4723 EKtot = 78286.6554 EPtot = -396287.1278 BOND = 1391.5874 ANGLE = 3749.7887 DIHED = 5389.5760 1-4 NB = 1801.6182 1-4 EEL = 24319.8922 VDWAALS = 52382.3697 EELEC = -485321.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 379234.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317997.6206 EKtot = 78048.6823 EPtot = -396046.3029 BOND = 1379.7921 ANGLE = 3677.3348 DIHED = 5407.0415 1-4 NB = 1796.6225 1-4 EEL = 24425.0851 VDWAALS = 52812.6596 EELEC = -485544.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 379235.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317999.5927 EKtot = 78158.8775 EPtot = -396158.4702 BOND = 1381.9041 ANGLE = 3709.9662 DIHED = 5411.6265 1-4 NB = 1818.8183 1-4 EEL = 24382.3068 VDWAALS = 52667.4383 EELEC = -485530.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4088E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 379236.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318000.0548 EKtot = 78268.2577 EPtot = -396268.3125 BOND = 1388.9954 ANGLE = 3712.5175 DIHED = 5408.7523 1-4 NB = 1784.0369 1-4 EEL = 24370.2059 VDWAALS = 52171.2742 EELEC = -485104.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2677E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 379237.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318000.8288 EKtot = 78172.5103 EPtot = -396173.3391 BOND = 1381.3867 ANGLE = 3716.8260 DIHED = 5443.1010 1-4 NB = 1812.5628 1-4 EEL = 24365.3255 VDWAALS = 52450.0822 EELEC = -485342.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5934E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 379238.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317995.8280 EKtot = 77940.0443 EPtot = -395935.8723 BOND = 1409.9244 ANGLE = 3745.5472 DIHED = 5367.6366 1-4 NB = 1780.2983 1-4 EEL = 24315.2050 VDWAALS = 51937.4626 EELEC = -484491.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 379239.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317997.6001 EKtot = 78143.7005 EPtot = -396141.3006 BOND = 1426.1225 ANGLE = 3694.3207 DIHED = 5378.1162 1-4 NB = 1808.0545 1-4 EEL = 24414.8391 VDWAALS = 51561.1837 EELEC = -484423.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9205E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 379240.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317998.5331 EKtot = 78294.1179 EPtot = -396292.6510 BOND = 1365.1565 ANGLE = 3653.4749 DIHED = 5409.0964 1-4 NB = 1828.4358 1-4 EEL = 24365.5227 VDWAALS = 52493.6910 EELEC = -485408.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 379241.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318000.4482 EKtot = 78390.5284 EPtot = -396390.9766 BOND = 1358.2651 ANGLE = 3645.8221 DIHED = 5407.9976 1-4 NB = 1791.8100 1-4 EEL = 24334.5038 VDWAALS = 52143.6765 EELEC = -485073.0517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 379242.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317997.4489 EKtot = 77913.9842 EPtot = -395911.4331 BOND = 1365.7806 ANGLE = 3713.6750 DIHED = 5407.8793 1-4 NB = 1816.1599 1-4 EEL = 24410.5402 VDWAALS = 52338.2050 EELEC = -484963.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3823E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 379243.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317999.6859 EKtot = 78237.9562 EPtot = -396237.6421 BOND = 1427.0192 ANGLE = 3725.5448 DIHED = 5378.0687 1-4 NB = 1821.2461 1-4 EEL = 24386.3632 VDWAALS = 52657.5025 EELEC = -485633.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 379244.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318000.4762 EKtot = 78030.4898 EPtot = -396030.9661 BOND = 1388.0417 ANGLE = 3641.8604 DIHED = 5402.1582 1-4 NB = 1842.1024 1-4 EEL = 24366.9559 VDWAALS = 51835.5941 EELEC = -484507.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 379245.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317999.3085 EKtot = 78012.2132 EPtot = -396011.5217 BOND = 1425.2695 ANGLE = 3732.9116 DIHED = 5405.8989 1-4 NB = 1799.6787 1-4 EEL = 24337.7749 VDWAALS = 52444.7553 EELEC = -485157.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 379246.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -317999.0012 EKtot = 78447.2071 EPtot = -396446.2083 BOND = 1389.4061 ANGLE = 3779.7799 DIHED = 5383.2648 1-4 NB = 1783.6187 1-4 EEL = 24328.4534 VDWAALS = 52500.4468 EELEC = -485611.1781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 379247.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318000.3011 EKtot = 78250.1724 EPtot = -396250.4736 BOND = 1366.0560 ANGLE = 3734.6795 DIHED = 5403.3995 1-4 NB = 1811.9927 1-4 EEL = 24379.2399 VDWAALS = 52086.8887 EELEC = -485032.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 379248.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -317999.1585 EKtot = 78069.5771 EPtot = -396068.7357 BOND = 1421.3851 ANGLE = 3652.5628 DIHED = 5412.5980 1-4 NB = 1788.1610 1-4 EEL = 24376.4986 VDWAALS = 52674.9355 EELEC = -485394.8767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 379249.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317999.2574 EKtot = 78024.1365 EPtot = -396023.3939 BOND = 1417.1237 ANGLE = 3664.0228 DIHED = 5407.7165 1-4 NB = 1761.2141 1-4 EEL = 24310.8875 VDWAALS = 52664.2469 EELEC = -485248.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 379250.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318001.2344 EKtot = 78414.1430 EPtot = -396415.3774 BOND = 1403.8657 ANGLE = 3650.6689 DIHED = 5428.5412 1-4 NB = 1777.8110 1-4 EEL = 24376.0527 VDWAALS = 52676.1201 EELEC = -485728.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 379251.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318001.0526 EKtot = 78244.8594 EPtot = -396245.9121 BOND = 1387.6400 ANGLE = 3657.7386 DIHED = 5413.9738 1-4 NB = 1775.7385 1-4 EEL = 24345.2815 VDWAALS = 53240.2452 EELEC = -486066.5296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 379252.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -317999.2652 EKtot = 78377.4694 EPtot = -396376.7346 BOND = 1382.1819 ANGLE = 3692.2445 DIHED = 5402.3249 1-4 NB = 1791.4272 1-4 EEL = 24290.1501 VDWAALS = 51934.0430 EELEC = -484869.1062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 379253.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317998.2466 EKtot = 78142.1749 EPtot = -396140.4215 BOND = 1388.8884 ANGLE = 3744.3627 DIHED = 5389.0684 1-4 NB = 1782.9629 1-4 EEL = 24335.0207 VDWAALS = 52100.8407 EELEC = -484881.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 379254.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317998.5334 EKtot = 78121.1366 EPtot = -396119.6700 BOND = 1384.0124 ANGLE = 3711.1006 DIHED = 5396.4124 1-4 NB = 1809.5162 1-4 EEL = 24437.1431 VDWAALS = 52396.5822 EELEC = -485254.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 379255.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -317999.1130 EKtot = 78041.5973 EPtot = -396040.7103 BOND = 1440.9374 ANGLE = 3651.6264 DIHED = 5385.6876 1-4 NB = 1807.7930 1-4 EEL = 24417.5111 VDWAALS = 52149.0414 EELEC = -484893.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 379256.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318000.1051 EKtot = 78146.8681 EPtot = -396146.9731 BOND = 1378.5914 ANGLE = 3745.5107 DIHED = 5402.7474 1-4 NB = 1811.6415 1-4 EEL = 24411.8319 VDWAALS = 52913.3978 EELEC = -485810.6939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 379257.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317998.8013 EKtot = 78091.0421 EPtot = -396089.8434 BOND = 1350.0036 ANGLE = 3653.8823 DIHED = 5407.9896 1-4 NB = 1830.6655 1-4 EEL = 24446.5744 VDWAALS = 52542.4139 EELEC = -485321.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 379258.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -317998.0268 EKtot = 77852.6444 EPtot = -395850.6712 BOND = 1457.3312 ANGLE = 3695.0525 DIHED = 5372.4700 1-4 NB = 1802.1972 1-4 EEL = 24365.4183 VDWAALS = 51986.1854 EELEC = -484529.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 379259.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317997.6402 EKtot = 77989.6609 EPtot = -395987.3011 BOND = 1415.8521 ANGLE = 3751.8579 DIHED = 5425.2831 1-4 NB = 1791.9813 1-4 EEL = 24372.5614 VDWAALS = 52108.5614 EELEC = -484853.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 379260.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317999.4909 EKtot = 78251.9180 EPtot = -396251.4089 BOND = 1458.0584 ANGLE = 3732.3626 DIHED = 5410.9567 1-4 NB = 1744.3019 1-4 EEL = 24257.9763 VDWAALS = 52672.1467 EELEC = -485527.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7543E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 379261.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317999.5907 EKtot = 78216.1773 EPtot = -396215.7680 BOND = 1390.7921 ANGLE = 3764.8071 DIHED = 5384.9162 1-4 NB = 1778.9524 1-4 EEL = 24370.6223 VDWAALS = 52446.3639 EELEC = -485352.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 379262.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317999.0871 EKtot = 78093.9351 EPtot = -396093.0221 BOND = 1384.4994 ANGLE = 3751.2133 DIHED = 5431.0919 1-4 NB = 1775.8996 1-4 EEL = 24326.5270 VDWAALS = 52325.9656 EELEC = -485088.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 379263.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -317999.8350 EKtot = 77903.0775 EPtot = -395902.9125 BOND = 1403.2076 ANGLE = 3712.6946 DIHED = 5369.2964 1-4 NB = 1773.0323 1-4 EEL = 24365.7021 VDWAALS = 52208.3618 EELEC = -484735.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 379264.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317998.2964 EKtot = 78004.0762 EPtot = -396002.3727 BOND = 1406.1294 ANGLE = 3675.6383 DIHED = 5407.0512 1-4 NB = 1818.5684 1-4 EEL = 24390.2675 VDWAALS = 51867.7433 EELEC = -484567.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 379265.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318000.6564 EKtot = 77980.3459 EPtot = -395981.0023 BOND = 1424.0416 ANGLE = 3669.3020 DIHED = 5389.0153 1-4 NB = 1793.4978 1-4 EEL = 24393.1779 VDWAALS = 52189.6930 EELEC = -484839.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 379266.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318000.1413 EKtot = 78224.4166 EPtot = -396224.5579 BOND = 1356.8087 ANGLE = 3782.9467 DIHED = 5438.2895 1-4 NB = 1777.6132 1-4 EEL = 24361.4000 VDWAALS = 51836.3600 EELEC = -484777.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7861E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 379267.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317997.9983 EKtot = 78129.0829 EPtot = -396127.0812 BOND = 1437.3529 ANGLE = 3737.6206 DIHED = 5439.0085 1-4 NB = 1806.6138 1-4 EEL = 24339.3610 VDWAALS = 53040.2343 EELEC = -485927.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 379268.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317998.6929 EKtot = 78268.7249 EPtot = -396267.4179 BOND = 1375.1286 ANGLE = 3671.0975 DIHED = 5408.4470 1-4 NB = 1782.6552 1-4 EEL = 24372.3914 VDWAALS = 51971.7259 EELEC = -484848.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 379269.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317999.5574 EKtot = 78249.7839 EPtot = -396249.3412 BOND = 1403.8292 ANGLE = 3693.9982 DIHED = 5399.8094 1-4 NB = 1823.5372 1-4 EEL = 24370.7463 VDWAALS = 52443.0504 EELEC = -485384.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 379270.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317998.5129 EKtot = 78143.5870 EPtot = -396142.0999 BOND = 1419.7018 ANGLE = 3792.7165 DIHED = 5412.8490 1-4 NB = 1803.4728 1-4 EEL = 24332.1290 VDWAALS = 52656.9508 EELEC = -485559.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 379271.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -317998.9068 EKtot = 78203.1778 EPtot = -396202.0846 BOND = 1459.1273 ANGLE = 3746.3504 DIHED = 5436.4060 1-4 NB = 1784.0374 1-4 EEL = 24251.6162 VDWAALS = 52609.3313 EELEC = -485488.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9085E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 379272.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -317999.5487 EKtot = 78303.5985 EPtot = -396303.1472 BOND = 1423.1516 ANGLE = 3724.8215 DIHED = 5422.8475 1-4 NB = 1771.1825 1-4 EEL = 24314.7351 VDWAALS = 52150.2742 EELEC = -485110.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 379273.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -317998.3609 EKtot = 77803.1104 EPtot = -395801.4713 BOND = 1377.7881 ANGLE = 3801.4572 DIHED = 5437.2347 1-4 NB = 1804.6351 1-4 EEL = 24373.0544 VDWAALS = 52290.0456 EELEC = -484885.6865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 379274.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317998.9609 EKtot = 78020.2472 EPtot = -396019.2081 BOND = 1433.4727 ANGLE = 3774.4878 DIHED = 5416.1707 1-4 NB = 1778.1765 1-4 EEL = 24318.6008 VDWAALS = 52613.7553 EELEC = -485353.8719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 379275.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318000.1516 EKtot = 78159.8766 EPtot = -396160.0282 BOND = 1413.1707 ANGLE = 3840.5106 DIHED = 5431.9533 1-4 NB = 1752.4942 1-4 EEL = 24286.2140 VDWAALS = 52225.2958 EELEC = -485109.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 379276.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317999.2877 EKtot = 78311.0731 EPtot = -396310.3608 BOND = 1348.4284 ANGLE = 3739.1973 DIHED = 5417.8830 1-4 NB = 1796.2917 1-4 EEL = 24392.1242 VDWAALS = 52604.8540 EELEC = -485609.1394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 379277.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317998.9482 EKtot = 78129.0182 EPtot = -396127.9663 BOND = 1372.1589 ANGLE = 3762.6821 DIHED = 5392.9769 1-4 NB = 1817.0176 1-4 EEL = 24368.2973 VDWAALS = 52365.2617 EELEC = -485206.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 379278.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318000.5352 EKtot = 78146.6972 EPtot = -396147.2324 BOND = 1339.8509 ANGLE = 3755.7675 DIHED = 5434.1038 1-4 NB = 1793.6580 1-4 EEL = 24354.9730 VDWAALS = 52370.8930 EELEC = -485196.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2815E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 379279.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317999.2504 EKtot = 78177.1018 EPtot = -396176.3522 BOND = 1378.5383 ANGLE = 3668.0337 DIHED = 5394.0770 1-4 NB = 1805.0619 1-4 EEL = 24328.1095 VDWAALS = 52932.1082 EELEC = -485682.2808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 379280.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -317999.2173 EKtot = 78434.2316 EPtot = -396433.4489 BOND = 1380.4219 ANGLE = 3785.1438 DIHED = 5393.9592 1-4 NB = 1777.8568 1-4 EEL = 24280.6781 VDWAALS = 52517.8964 EELEC = -485569.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 379281.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -317999.4165 EKtot = 78361.3613 EPtot = -396360.7778 BOND = 1380.4611 ANGLE = 3665.8122 DIHED = 5404.0312 1-4 NB = 1796.8713 1-4 EEL = 24370.5332 VDWAALS = 52839.7496 EELEC = -485818.2364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 379282.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317998.6085 EKtot = 78239.0550 EPtot = -396237.6635 BOND = 1439.6496 ANGLE = 3754.4148 DIHED = 5437.2510 1-4 NB = 1776.3761 1-4 EEL = 24247.7547 VDWAALS = 52701.8099 EELEC = -485594.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 379283.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317998.8210 EKtot = 78163.2014 EPtot = -396162.0223 BOND = 1395.0966 ANGLE = 3704.8505 DIHED = 5421.6856 1-4 NB = 1792.0425 1-4 EEL = 24299.4254 VDWAALS = 52234.4285 EELEC = -485009.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 379284.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318000.2990 EKtot = 78434.2091 EPtot = -396434.5080 BOND = 1396.4966 ANGLE = 3777.3083 DIHED = 5399.1095 1-4 NB = 1759.8179 1-4 EEL = 24331.6322 VDWAALS = 53035.1080 EELEC = -486133.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 379285.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317999.2670 EKtot = 78092.8469 EPtot = -396092.1139 BOND = 1399.1577 ANGLE = 3676.9193 DIHED = 5399.1806 1-4 NB = 1785.4008 1-4 EEL = 24314.1574 VDWAALS = 51945.5568 EELEC = -484612.4867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 379286.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -317999.0799 EKtot = 77920.6377 EPtot = -395919.7177 BOND = 1361.2728 ANGLE = 3656.4670 DIHED = 5402.1947 1-4 NB = 1770.8073 1-4 EEL = 24343.1311 VDWAALS = 52719.0598 EELEC = -485172.6505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 379287.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318001.3243 EKtot = 78339.5812 EPtot = -396340.9055 BOND = 1444.2382 ANGLE = 3653.7868 DIHED = 5397.0357 1-4 NB = 1775.5582 1-4 EEL = 24354.3686 VDWAALS = 52919.9922 EELEC = -485885.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 379288.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317998.2959 EKtot = 78153.0210 EPtot = -396151.3169 BOND = 1444.3801 ANGLE = 3653.3982 DIHED = 5408.7903 1-4 NB = 1788.6297 1-4 EEL = 24348.8447 VDWAALS = 52461.5216 EELEC = -485256.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 379289.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317998.8202 EKtot = 78245.4997 EPtot = -396244.3199 BOND = 1411.6002 ANGLE = 3686.7494 DIHED = 5445.6583 1-4 NB = 1783.8121 1-4 EEL = 24330.9306 VDWAALS = 52737.1910 EELEC = -485640.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 379290.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317998.8045 EKtot = 78232.4025 EPtot = -396231.2070 BOND = 1350.7633 ANGLE = 3726.7347 DIHED = 5414.4713 1-4 NB = 1786.5317 1-4 EEL = 24374.8177 VDWAALS = 51878.7218 EELEC = -484763.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 379291.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -317998.2947 EKtot = 78441.7647 EPtot = -396440.0594 BOND = 1397.5894 ANGLE = 3642.2941 DIHED = 5369.4162 1-4 NB = 1757.4821 1-4 EEL = 24355.6271 VDWAALS = 52270.9366 EELEC = -485233.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 379292.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317999.4763 EKtot = 78039.3253 EPtot = -396038.8016 BOND = 1383.3409 ANGLE = 3707.9102 DIHED = 5431.1326 1-4 NB = 1761.2062 1-4 EEL = 24333.4146 VDWAALS = 52387.1418 EELEC = -485042.9479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 379293.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317999.9166 EKtot = 78079.6216 EPtot = -396079.5382 BOND = 1413.1207 ANGLE = 3733.2956 DIHED = 5383.5136 1-4 NB = 1801.0695 1-4 EEL = 24310.8526 VDWAALS = 52388.6841 EELEC = -485110.0743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 379294.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318000.4608 EKtot = 78279.3078 EPtot = -396279.7686 BOND = 1377.1725 ANGLE = 3743.0601 DIHED = 5369.1860 1-4 NB = 1817.9991 1-4 EEL = 24354.7776 VDWAALS = 52505.4157 EELEC = -485447.3796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 379295.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317999.7174 EKtot = 78263.8017 EPtot = -396263.5190 BOND = 1429.6686 ANGLE = 3737.5870 DIHED = 5387.9916 1-4 NB = 1799.2158 1-4 EEL = 24367.1837 VDWAALS = 52356.7457 EELEC = -485341.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 379296.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317997.3433 EKtot = 78237.1708 EPtot = -396234.5141 BOND = 1414.1292 ANGLE = 3811.1378 DIHED = 5400.1313 1-4 NB = 1774.0032 1-4 EEL = 24305.8444 VDWAALS = 52135.2616 EELEC = -485075.0217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 379297.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317997.9830 EKtot = 78155.0832 EPtot = -396153.0662 BOND = 1430.5798 ANGLE = 3733.5461 DIHED = 5339.9939 1-4 NB = 1804.0840 1-4 EEL = 24371.1121 VDWAALS = 51976.9354 EELEC = -484809.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 379298.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -317999.8434 EKtot = 77883.1764 EPtot = -395883.0197 BOND = 1419.3074 ANGLE = 3697.0228 DIHED = 5443.3632 1-4 NB = 1780.0761 1-4 EEL = 24289.0798 VDWAALS = 52360.0603 EELEC = -484871.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 379299.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -317999.8121 EKtot = 77885.3301 EPtot = -395885.1421 BOND = 1387.1241 ANGLE = 3681.5009 DIHED = 5387.3410 1-4 NB = 1796.8909 1-4 EEL = 24444.9312 VDWAALS = 52468.5229 EELEC = -485051.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 379300.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317998.5507 EKtot = 77916.4848 EPtot = -395915.0355 BOND = 1392.6887 ANGLE = 3748.4206 DIHED = 5455.6412 1-4 NB = 1780.2835 1-4 EEL = 24323.5242 VDWAALS = 52427.5821 EELEC = -485043.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 379301.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -317999.6865 EKtot = 77924.5409 EPtot = -395924.2274 BOND = 1457.3364 ANGLE = 3689.2907 DIHED = 5419.7749 1-4 NB = 1812.2298 1-4 EEL = 24431.9826 VDWAALS = 52302.9446 EELEC = -485037.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 379302.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -317998.1864 EKtot = 78372.9373 EPtot = -396371.1237 BOND = 1381.8819 ANGLE = 3733.9170 DIHED = 5422.6891 1-4 NB = 1744.8230 1-4 EEL = 24358.0753 VDWAALS = 53347.2353 EELEC = -486359.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 379303.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317998.3065 EKtot = 78083.4931 EPtot = -396081.7996 BOND = 1372.4899 ANGLE = 3800.6804 DIHED = 5394.9928 1-4 NB = 1808.0740 1-4 EEL = 24394.8288 VDWAALS = 52167.4233 EELEC = -485020.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 379304.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318000.0287 EKtot = 78159.8950 EPtot = -396159.9237 BOND = 1413.8675 ANGLE = 3737.3758 DIHED = 5459.5149 1-4 NB = 1769.1318 1-4 EEL = 24339.0993 VDWAALS = 52903.4377 EELEC = -485782.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 379305.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317998.9849 EKtot = 78006.3687 EPtot = -396005.3536 BOND = 1403.2456 ANGLE = 3724.3864 DIHED = 5423.0683 1-4 NB = 1801.8801 1-4 EEL = 24359.9723 VDWAALS = 52232.4583 EELEC = -484950.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 379306.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317998.6550 EKtot = 78261.0724 EPtot = -396259.7274 BOND = 1415.6447 ANGLE = 3672.5054 DIHED = 5424.1852 1-4 NB = 1760.8370 1-4 EEL = 24267.5337 VDWAALS = 52508.7954 EELEC = -485309.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 379307.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317997.7103 EKtot = 77996.9077 EPtot = -395994.6180 BOND = 1383.7050 ANGLE = 3737.9561 DIHED = 5391.7801 1-4 NB = 1787.4432 1-4 EEL = 24377.5987 VDWAALS = 52678.1394 EELEC = -485351.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 379308.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317999.0890 EKtot = 78266.6881 EPtot = -396265.7771 BOND = 1439.3997 ANGLE = 3630.6216 DIHED = 5388.9758 1-4 NB = 1797.9090 1-4 EEL = 24429.1804 VDWAALS = 52837.0118 EELEC = -485788.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 379309.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317998.6150 EKtot = 78263.9451 EPtot = -396262.5601 BOND = 1397.9343 ANGLE = 3716.9803 DIHED = 5341.9367 1-4 NB = 1795.7269 1-4 EEL = 24338.1664 VDWAALS = 52597.2676 EELEC = -485450.5723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 379310.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317998.7966 EKtot = 78125.3761 EPtot = -396124.1727 BOND = 1432.8041 ANGLE = 3674.6476 DIHED = 5420.9923 1-4 NB = 1776.0660 1-4 EEL = 24352.8701 VDWAALS = 52257.8056 EELEC = -485039.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 379311.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317999.9624 EKtot = 78139.3888 EPtot = -396139.3512 BOND = 1404.6406 ANGLE = 3667.9245 DIHED = 5415.3605 1-4 NB = 1826.3858 1-4 EEL = 24477.4861 VDWAALS = 52309.9231 EELEC = -485241.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 379312.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -317998.5854 EKtot = 78534.5408 EPtot = -396533.1262 BOND = 1397.7672 ANGLE = 3671.4369 DIHED = 5433.4168 1-4 NB = 1789.4728 1-4 EEL = 24357.5936 VDWAALS = 52679.5996 EELEC = -485862.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 379313.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -317999.9909 EKtot = 78219.7008 EPtot = -396219.6917 BOND = 1411.8619 ANGLE = 3646.2464 DIHED = 5413.1495 1-4 NB = 1768.0807 1-4 EEL = 24284.7182 VDWAALS = 52466.2668 EELEC = -485210.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8917E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 379314.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -317998.9214 EKtot = 77810.2832 EPtot = -395809.2046 BOND = 1376.6915 ANGLE = 3673.3090 DIHED = 5423.0822 1-4 NB = 1794.1576 1-4 EEL = 24356.4651 VDWAALS = 52149.9125 EELEC = -484582.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 379315.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318000.1137 EKtot = 78321.8820 EPtot = -396321.9957 BOND = 1377.5395 ANGLE = 3698.0869 DIHED = 5395.4710 1-4 NB = 1779.5341 1-4 EEL = 24362.5782 VDWAALS = 52926.1516 EELEC = -485861.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 379316.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317998.6460 EKtot = 78275.4571 EPtot = -396274.1031 BOND = 1375.2152 ANGLE = 3742.0108 DIHED = 5399.8948 1-4 NB = 1773.7731 1-4 EEL = 24357.1687 VDWAALS = 51920.6406 EELEC = -484842.8063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 379317.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -317998.5188 EKtot = 77888.5209 EPtot = -395887.0397 BOND = 1437.1447 ANGLE = 3573.2897 DIHED = 5386.1476 1-4 NB = 1798.2681 1-4 EEL = 24341.0587 VDWAALS = 52870.6315 EELEC = -485293.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 379318.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -317999.3784 EKtot = 78349.0961 EPtot = -396348.4745 BOND = 1338.2936 ANGLE = 3776.5319 DIHED = 5420.5294 1-4 NB = 1777.4056 1-4 EEL = 24346.1866 VDWAALS = 52294.8880 EELEC = -485302.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 379319.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317997.7895 EKtot = 78224.8578 EPtot = -396222.6474 BOND = 1356.3267 ANGLE = 3640.2771 DIHED = 5435.2100 1-4 NB = 1801.4954 1-4 EEL = 24325.1013 VDWAALS = 51958.9036 EELEC = -484739.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 379320.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317997.0435 EKtot = 77914.0401 EPtot = -395911.0837 BOND = 1384.8005 ANGLE = 3664.6689 DIHED = 5380.1995 1-4 NB = 1780.4163 1-4 EEL = 24323.0199 VDWAALS = 52388.8214 EELEC = -484833.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 379321.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317998.2554 EKtot = 78279.3193 EPtot = -396277.5747 BOND = 1395.9284 ANGLE = 3710.7343 DIHED = 5420.7447 1-4 NB = 1728.7512 1-4 EEL = 24296.8371 VDWAALS = 52786.0071 EELEC = -485616.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 379322.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317998.6350 EKtot = 78240.8763 EPtot = -396239.5113 BOND = 1385.7318 ANGLE = 3595.1764 DIHED = 5418.0627 1-4 NB = 1768.9051 1-4 EEL = 24327.1247 VDWAALS = 52468.3259 EELEC = -485202.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 379323.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317997.4139 EKtot = 78054.1028 EPtot = -396051.5167 BOND = 1406.9346 ANGLE = 3746.7065 DIHED = 5383.5241 1-4 NB = 1750.6201 1-4 EEL = 24266.2120 VDWAALS = 52326.8032 EELEC = -484932.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 379324.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -317998.2309 EKtot = 78339.3805 EPtot = -396337.6114 BOND = 1455.2163 ANGLE = 3718.1885 DIHED = 5425.3953 1-4 NB = 1756.4311 1-4 EEL = 24352.6318 VDWAALS = 52526.4726 EELEC = -485571.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 379325.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317999.1566 EKtot = 78215.5377 EPtot = -396214.6943 BOND = 1349.7885 ANGLE = 3664.6751 DIHED = 5420.7904 1-4 NB = 1775.2715 1-4 EEL = 24370.1227 VDWAALS = 52478.3723 EELEC = -485273.7148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 379326.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317998.4897 EKtot = 78026.6070 EPtot = -396025.0967 BOND = 1413.8890 ANGLE = 3627.5094 DIHED = 5384.1141 1-4 NB = 1794.6563 1-4 EEL = 24378.7859 VDWAALS = 52278.0642 EELEC = -484902.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 379327.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317999.6955 EKtot = 78298.1278 EPtot = -396297.8234 BOND = 1369.9388 ANGLE = 3628.4986 DIHED = 5371.0256 1-4 NB = 1831.6122 1-4 EEL = 24343.7916 VDWAALS = 52107.8812 EELEC = -484950.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 379328.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -317998.2760 EKtot = 78263.8656 EPtot = -396262.1415 BOND = 1419.7400 ANGLE = 3726.7740 DIHED = 5431.5068 1-4 NB = 1761.6853 1-4 EEL = 24322.7980 VDWAALS = 51921.6398 EELEC = -484846.2853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 379329.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317998.7177 EKtot = 78089.9771 EPtot = -396088.6948 BOND = 1357.6258 ANGLE = 3690.7957 DIHED = 5432.2800 1-4 NB = 1813.8099 1-4 EEL = 24393.3251 VDWAALS = 52258.9993 EELEC = -485035.5307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 379330.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317998.7085 EKtot = 78180.2232 EPtot = -396178.9317 BOND = 1362.7312 ANGLE = 3696.0723 DIHED = 5394.3358 1-4 NB = 1770.3061 1-4 EEL = 24336.4667 VDWAALS = 52707.7563 EELEC = -485446.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 379331.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -317998.0212 EKtot = 77957.5281 EPtot = -395955.5493 BOND = 1385.6105 ANGLE = 3731.4320 DIHED = 5390.6987 1-4 NB = 1735.9982 1-4 EEL = 24246.1478 VDWAALS = 52893.0271 EELEC = -485338.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 379332.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -317998.8397 EKtot = 78554.5357 EPtot = -396553.3754 BOND = 1432.2291 ANGLE = 3741.9485 DIHED = 5427.3358 1-4 NB = 1776.5988 1-4 EEL = 24295.0379 VDWAALS = 52665.9099 EELEC = -485892.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 379333.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317998.4476 EKtot = 78062.7293 EPtot = -396061.1769 BOND = 1389.7718 ANGLE = 3765.9922 DIHED = 5447.1605 1-4 NB = 1789.7647 1-4 EEL = 24318.0869 VDWAALS = 52496.7591 EELEC = -485268.7121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 379334.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -317999.3538 EKtot = 78501.6369 EPtot = -396500.9907 BOND = 1415.7417 ANGLE = 3642.8378 DIHED = 5394.6258 1-4 NB = 1776.2261 1-4 EEL = 24384.9866 VDWAALS = 52144.1209 EELEC = -485259.5295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 379335.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317998.3338 EKtot = 78215.8541 EPtot = -396214.1878 BOND = 1414.2208 ANGLE = 3707.1100 DIHED = 5444.1798 1-4 NB = 1800.2122 1-4 EEL = 24319.8686 VDWAALS = 52442.3428 EELEC = -485342.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 379336.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -317999.9720 EKtot = 78389.5500 EPtot = -396389.5220 BOND = 1398.5250 ANGLE = 3706.6945 DIHED = 5459.2254 1-4 NB = 1779.8384 1-4 EEL = 24357.6031 VDWAALS = 52354.5453 EELEC = -485445.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 379337.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317997.2768 EKtot = 78030.6075 EPtot = -396027.8844 BOND = 1433.4055 ANGLE = 3722.2349 DIHED = 5397.7556 1-4 NB = 1809.3784 1-4 EEL = 24333.4496 VDWAALS = 52260.0639 EELEC = -484984.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 379338.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317998.7404 EKtot = 78045.7472 EPtot = -396044.4876 BOND = 1409.0542 ANGLE = 3708.7652 DIHED = 5440.8288 1-4 NB = 1772.9511 1-4 EEL = 24339.4844 VDWAALS = 52798.5351 EELEC = -485514.1063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 379339.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317998.6356 EKtot = 78292.7453 EPtot = -396291.3809 BOND = 1405.5731 ANGLE = 3805.1179 DIHED = 5420.1046 1-4 NB = 1783.8587 1-4 EEL = 24337.5374 VDWAALS = 53057.9213 EELEC = -486101.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 379340.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317998.0958 EKtot = 78295.5089 EPtot = -396293.6047 BOND = 1397.6238 ANGLE = 3770.0358 DIHED = 5413.8482 1-4 NB = 1791.0983 1-4 EEL = 24309.0623 VDWAALS = 52647.8566 EELEC = -485623.1297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 379341.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317999.0955 EKtot = 78142.6534 EPtot = -396141.7489 BOND = 1398.8641 ANGLE = 3712.3704 DIHED = 5433.8833 1-4 NB = 1825.0431 1-4 EEL = 24357.8031 VDWAALS = 51941.5419 EELEC = -484811.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 379342.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317999.0449 EKtot = 78126.5365 EPtot = -396125.5814 BOND = 1409.7222 ANGLE = 3795.0051 DIHED = 5437.5294 1-4 NB = 1817.7514 1-4 EEL = 24403.4795 VDWAALS = 52611.2273 EELEC = -485600.2965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 379343.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317997.9727 EKtot = 78215.1563 EPtot = -396213.1290 BOND = 1452.5825 ANGLE = 3685.0530 DIHED = 5456.3071 1-4 NB = 1761.6831 1-4 EEL = 24260.3216 VDWAALS = 52605.8237 EELEC = -485434.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 379344.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318000.6462 EKtot = 78050.8436 EPtot = -396051.4899 BOND = 1361.2603 ANGLE = 3793.8458 DIHED = 5428.5167 1-4 NB = 1776.9476 1-4 EEL = 24385.5757 VDWAALS = 52690.1513 EELEC = -485487.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 379345.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -317998.6205 EKtot = 78093.7337 EPtot = -396092.3542 BOND = 1427.6291 ANGLE = 3805.0542 DIHED = 5449.0888 1-4 NB = 1787.8251 1-4 EEL = 24298.6179 VDWAALS = 52075.1920 EELEC = -484935.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 379346.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317998.9329 EKtot = 78181.4686 EPtot = -396180.4015 BOND = 1385.6968 ANGLE = 3778.2456 DIHED = 5399.1735 1-4 NB = 1806.9216 1-4 EEL = 24359.0767 VDWAALS = 52423.4608 EELEC = -485332.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 379347.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -317998.2351 EKtot = 78358.5549 EPtot = -396356.7900 BOND = 1428.3055 ANGLE = 3742.0554 DIHED = 5379.6454 1-4 NB = 1816.9446 1-4 EEL = 24379.2759 VDWAALS = 52566.7924 EELEC = -485669.8092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 379348.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317998.1846 EKtot = 78047.9319 EPtot = -396046.1165 BOND = 1432.8334 ANGLE = 3723.2388 DIHED = 5395.1677 1-4 NB = 1766.7940 1-4 EEL = 24362.4521 VDWAALS = 52700.5977 EELEC = -485427.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 379349.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -317999.0697 EKtot = 78344.0129 EPtot = -396343.0827 BOND = 1411.9533 ANGLE = 3696.1365 DIHED = 5428.3430 1-4 NB = 1774.7162 1-4 EEL = 24279.8478 VDWAALS = 52637.3855 EELEC = -485571.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 379350.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -317997.9893 EKtot = 77628.0336 EPtot = -395626.0229 BOND = 1431.6998 ANGLE = 3775.7468 DIHED = 5379.8610 1-4 NB = 1779.9963 1-4 EEL = 24282.8364 VDWAALS = 52291.5434 EELEC = -484567.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 379351.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -318001.4640 EKtot = 78667.6728 EPtot = -396669.1368 BOND = 1399.3967 ANGLE = 3684.3677 DIHED = 5408.4241 1-4 NB = 1773.8036 1-4 EEL = 24371.2421 VDWAALS = 52586.5055 EELEC = -485892.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 379352.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -317997.6803 EKtot = 77902.3080 EPtot = -395899.9883 BOND = 1391.4948 ANGLE = 3707.5098 DIHED = 5398.4790 1-4 NB = 1813.8008 1-4 EEL = 24343.2902 VDWAALS = 52109.4309 EELEC = -484663.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 379353.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317997.5977 EKtot = 78108.0286 EPtot = -396105.6263 BOND = 1428.8289 ANGLE = 3736.3755 DIHED = 5400.0448 1-4 NB = 1822.7787 1-4 EEL = 24340.1180 VDWAALS = 52473.9909 EELEC = -485307.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 379354.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -317999.4572 EKtot = 78408.0296 EPtot = -396407.4868 BOND = 1382.9615 ANGLE = 3733.9339 DIHED = 5465.1973 1-4 NB = 1740.8925 1-4 EEL = 24364.4454 VDWAALS = 52183.5013 EELEC = -485278.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 379355.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317999.2224 EKtot = 78123.3116 EPtot = -396122.5340 BOND = 1430.2811 ANGLE = 3762.0966 DIHED = 5448.7269 1-4 NB = 1773.7768 1-4 EEL = 24283.2493 VDWAALS = 52530.0341 EELEC = -485350.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 379356.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -317998.3136 EKtot = 78538.2063 EPtot = -396536.5199 BOND = 1443.3043 ANGLE = 3733.2575 DIHED = 5431.9829 1-4 NB = 1755.5999 1-4 EEL = 24313.9377 VDWAALS = 52136.8767 EELEC = -485351.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 379357.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317998.2728 EKtot = 78232.0778 EPtot = -396230.3506 BOND = 1450.9779 ANGLE = 3716.2295 DIHED = 5470.1840 1-4 NB = 1791.7304 1-4 EEL = 24285.7402 VDWAALS = 52809.4844 EELEC = -485754.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 379358.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -317999.5456 EKtot = 78298.0343 EPtot = -396297.5799 BOND = 1411.7474 ANGLE = 3679.4752 DIHED = 5423.2200 1-4 NB = 1766.6502 1-4 EEL = 24368.5323 VDWAALS = 52616.1912 EELEC = -485563.3962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 379359.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317997.2863 EKtot = 78055.4668 EPtot = -396052.7531 BOND = 1421.2050 ANGLE = 3702.6094 DIHED = 5444.0365 1-4 NB = 1812.8272 1-4 EEL = 24381.5918 VDWAALS = 52216.6932 EELEC = -485031.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 379360.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318000.6053 EKtot = 78104.3542 EPtot = -396104.9595 BOND = 1438.4267 ANGLE = 3713.3508 DIHED = 5430.8733 1-4 NB = 1795.7353 1-4 EEL = 24342.8350 VDWAALS = 52838.9728 EELEC = -485665.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6419E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 379361.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317998.9393 EKtot = 78209.7663 EPtot = -396208.7056 BOND = 1393.6205 ANGLE = 3769.5303 DIHED = 5403.2883 1-4 NB = 1764.0441 1-4 EEL = 24328.3287 VDWAALS = 52246.4706 EELEC = -485113.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 379362.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -317998.8514 EKtot = 78438.1189 EPtot = -396436.9704 BOND = 1420.6924 ANGLE = 3750.5179 DIHED = 5363.1045 1-4 NB = 1777.9172 1-4 EEL = 24342.1609 VDWAALS = 52733.0383 EELEC = -485824.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 379363.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317997.0978 EKtot = 77963.5585 EPtot = -395960.6564 BOND = 1429.6681 ANGLE = 3744.4001 DIHED = 5415.9916 1-4 NB = 1784.3076 1-4 EEL = 24356.2919 VDWAALS = 52582.7826 EELEC = -485274.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 379364.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317996.6868 EKtot = 78269.1222 EPtot = -396265.8090 BOND = 1420.0473 ANGLE = 3664.5166 DIHED = 5403.5496 1-4 NB = 1794.3827 1-4 EEL = 24374.4535 VDWAALS = 52283.0551 EELEC = -485205.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 379365.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -317997.8010 EKtot = 78396.4776 EPtot = -396394.2786 BOND = 1459.1438 ANGLE = 3656.5261 DIHED = 5454.3364 1-4 NB = 1798.7865 1-4 EEL = 24402.5672 VDWAALS = 52259.7353 EELEC = -485425.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 379366.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317997.1229 EKtot = 78222.4891 EPtot = -396219.6120 BOND = 1447.8227 ANGLE = 3724.9471 DIHED = 5392.6440 1-4 NB = 1770.8183 1-4 EEL = 24322.8174 VDWAALS = 52527.9516 EELEC = -485406.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 379367.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -317999.0262 EKtot = 78521.2064 EPtot = -396520.2326 BOND = 1367.8313 ANGLE = 3748.0020 DIHED = 5428.2078 1-4 NB = 1791.2036 1-4 EEL = 24334.3265 VDWAALS = 52632.5498 EELEC = -485822.3536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 379368.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317998.1166 EKtot = 78072.0523 EPtot = -396070.1689 BOND = 1383.3049 ANGLE = 3698.5615 DIHED = 5432.3913 1-4 NB = 1787.1626 1-4 EEL = 24314.5200 VDWAALS = 52621.4537 EELEC = -485307.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 379369.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -317999.1360 EKtot = 78001.2380 EPtot = -396000.3740 BOND = 1410.3890 ANGLE = 3675.4066 DIHED = 5384.4513 1-4 NB = 1791.3898 1-4 EEL = 24434.9343 VDWAALS = 51837.8602 EELEC = -484534.8052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 379370.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -317999.2169 EKtot = 78311.5061 EPtot = -396310.7230 BOND = 1377.8851 ANGLE = 3675.9120 DIHED = 5404.5203 1-4 NB = 1811.1387 1-4 EEL = 24433.0828 VDWAALS = 52181.4279 EELEC = -485194.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 379371.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317999.2496 EKtot = 78315.2418 EPtot = -396314.4914 BOND = 1381.8498 ANGLE = 3758.1240 DIHED = 5386.2331 1-4 NB = 1803.1477 1-4 EEL = 24373.6639 VDWAALS = 52465.9197 EELEC = -485483.4295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 379372.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317998.9637 EKtot = 78236.1196 EPtot = -396235.0833 BOND = 1457.0215 ANGLE = 3648.2229 DIHED = 5451.7053 1-4 NB = 1793.7109 1-4 EEL = 24366.8278 VDWAALS = 52587.2826 EELEC = -485539.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 379373.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -317996.8100 EKtot = 77842.3235 EPtot = -395839.1335 BOND = 1423.6052 ANGLE = 3701.0078 DIHED = 5426.1874 1-4 NB = 1791.2000 1-4 EEL = 24335.3328 VDWAALS = 51953.8468 EELEC = -484470.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 379374.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317998.5920 EKtot = 78240.6303 EPtot = -396239.2223 BOND = 1399.3669 ANGLE = 3761.1512 DIHED = 5373.0203 1-4 NB = 1771.0934 1-4 EEL = 24402.9803 VDWAALS = 51928.3746 EELEC = -484875.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 379375.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -318000.2647 EKtot = 78665.7772 EPtot = -396666.0419 BOND = 1431.7818 ANGLE = 3725.4436 DIHED = 5383.9029 1-4 NB = 1788.8895 1-4 EEL = 24389.7718 VDWAALS = 52325.1227 EELEC = -485710.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 379376.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317998.5602 EKtot = 78162.4841 EPtot = -396161.0442 BOND = 1417.3017 ANGLE = 3773.2554 DIHED = 5399.8974 1-4 NB = 1743.4885 1-4 EEL = 24288.4292 VDWAALS = 52212.4517 EELEC = -484995.8681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 379377.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -317996.9971 EKtot = 78053.9234 EPtot = -396050.9205 BOND = 1430.7476 ANGLE = 3779.5725 DIHED = 5447.1500 1-4 NB = 1768.0461 1-4 EEL = 24312.4059 VDWAALS = 52873.1753 EELEC = -485662.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 379378.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -317998.4846 EKtot = 77951.2779 EPtot = -395949.7626 BOND = 1388.0403 ANGLE = 3743.7618 DIHED = 5392.3159 1-4 NB = 1789.7345 1-4 EEL = 24345.7212 VDWAALS = 52675.5833 EELEC = -485284.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 379379.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317998.1357 EKtot = 78024.7060 EPtot = -396022.8417 BOND = 1423.7302 ANGLE = 3694.7840 DIHED = 5404.8438 1-4 NB = 1761.7540 1-4 EEL = 24328.2172 VDWAALS = 52329.8813 EELEC = -484966.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 379380.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -317997.7598 EKtot = 77968.6467 EPtot = -395966.4066 BOND = 1409.6219 ANGLE = 3779.3417 DIHED = 5432.3972 1-4 NB = 1788.5919 1-4 EEL = 24297.0482 VDWAALS = 52443.4934 EELEC = -485116.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 379381.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -317998.4651 EKtot = 78066.6094 EPtot = -396065.0745 BOND = 1455.4191 ANGLE = 3708.0049 DIHED = 5394.4451 1-4 NB = 1796.6836 1-4 EEL = 24341.3437 VDWAALS = 52184.2282 EELEC = -484945.1990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 379382.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318000.4939 EKtot = 78114.6352 EPtot = -396115.1291 BOND = 1401.2149 ANGLE = 3692.0630 DIHED = 5363.7554 1-4 NB = 1805.1259 1-4 EEL = 24392.9578 VDWAALS = 51987.1808 EELEC = -484757.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 379383.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317998.3723 EKtot = 78117.6113 EPtot = -396115.9836 BOND = 1355.7847 ANGLE = 3802.2448 DIHED = 5382.8327 1-4 NB = 1806.9390 1-4 EEL = 24421.5357 VDWAALS = 52326.5413 EELEC = -485211.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 379384.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318000.2094 EKtot = 78294.8470 EPtot = -396295.0564 BOND = 1393.7410 ANGLE = 3682.1543 DIHED = 5352.7850 1-4 NB = 1817.3672 1-4 EEL = 24446.7932 VDWAALS = 52162.2401 EELEC = -485150.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 379385.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -317999.2640 EKtot = 77875.2195 EPtot = -395874.4835 BOND = 1397.1479 ANGLE = 3704.7884 DIHED = 5364.8239 1-4 NB = 1804.0463 1-4 EEL = 24413.6382 VDWAALS = 52328.9238 EELEC = -484887.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 379386.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -317999.3977 EKtot = 78057.0415 EPtot = -396056.4392 BOND = 1387.0520 ANGLE = 3777.3074 DIHED = 5372.4840 1-4 NB = 1777.7995 1-4 EEL = 24385.5363 VDWAALS = 52573.4879 EELEC = -485330.1063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 379387.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -317999.8406 EKtot = 78341.0656 EPtot = -396340.9061 BOND = 1372.0126 ANGLE = 3772.5034 DIHED = 5383.9393 1-4 NB = 1771.8305 1-4 EEL = 24353.2642 VDWAALS = 52572.6404 EELEC = -485567.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 379388.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317998.5883 EKtot = 78233.5288 EPtot = -396232.1171 BOND = 1417.6855 ANGLE = 3687.4303 DIHED = 5445.8650 1-4 NB = 1806.4974 1-4 EEL = 24417.1111 VDWAALS = 52736.9347 EELEC = -485743.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 379389.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -317999.4497 EKtot = 78580.4699 EPtot = -396579.9196 BOND = 1427.6370 ANGLE = 3627.9685 DIHED = 5412.3664 1-4 NB = 1814.1035 1-4 EEL = 24321.8895 VDWAALS = 52400.8574 EELEC = -485584.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 379390.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317998.0835 EKtot = 78170.6930 EPtot = -396168.7765 BOND = 1408.1420 ANGLE = 3787.1214 DIHED = 5405.5291 1-4 NB = 1784.0915 1-4 EEL = 24359.5807 VDWAALS = 52605.4126 EELEC = -485518.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 379391.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -317998.1355 EKtot = 78384.8605 EPtot = -396382.9960 BOND = 1437.0468 ANGLE = 3707.2187 DIHED = 5401.6056 1-4 NB = 1796.2381 1-4 EEL = 24408.0739 VDWAALS = 52336.8562 EELEC = -485470.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 379392.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -317998.8462 EKtot = 78445.0134 EPtot = -396443.8596 BOND = 1465.7062 ANGLE = 3648.4149 DIHED = 5396.4441 1-4 NB = 1824.7357 1-4 EEL = 24428.2309 VDWAALS = 52642.8284 EELEC = -485850.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7069E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 379393.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317998.2939 EKtot = 78320.2663 EPtot = -396318.5602 BOND = 1441.7010 ANGLE = 3782.4033 DIHED = 5416.4228 1-4 NB = 1798.4366 1-4 EEL = 24385.6743 VDWAALS = 52656.1172 EELEC = -485799.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 379394.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317998.5025 EKtot = 78216.7795 EPtot = -396215.2819 BOND = 1429.9007 ANGLE = 3756.7099 DIHED = 5394.6883 1-4 NB = 1767.2242 1-4 EEL = 24374.3341 VDWAALS = 52729.0856 EELEC = -485667.2248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 379395.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -317998.2454 EKtot = 78528.6800 EPtot = -396526.9254 BOND = 1487.6506 ANGLE = 3677.0346 DIHED = 5439.6069 1-4 NB = 1753.9016 1-4 EEL = 24303.3384 VDWAALS = 52307.1481 EELEC = -485495.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 379396.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -317998.2841 EKtot = 78057.5428 EPtot = -396055.8269 BOND = 1427.8226 ANGLE = 3777.4182 DIHED = 5400.7122 1-4 NB = 1762.3150 1-4 EEL = 24301.9200 VDWAALS = 52008.5164 EELEC = -484734.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 379397.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317997.6074 EKtot = 77915.7853 EPtot = -395913.3927 BOND = 1432.7352 ANGLE = 3687.7405 DIHED = 5379.7792 1-4 NB = 1793.8744 1-4 EEL = 24367.8442 VDWAALS = 51912.1682 EELEC = -484487.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 379398.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317998.4303 EKtot = 78158.6636 EPtot = -396157.0939 BOND = 1379.5077 ANGLE = 3809.5386 DIHED = 5416.5976 1-4 NB = 1814.7318 1-4 EEL = 24321.1755 VDWAALS = 52447.1717 EELEC = -485345.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 379399.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317997.8436 EKtot = 78213.6543 EPtot = -396211.4979 BOND = 1436.4804 ANGLE = 3752.5873 DIHED = 5395.2926 1-4 NB = 1767.7562 1-4 EEL = 24315.6310 VDWAALS = 52987.7060 EELEC = -485866.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 379400.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317999.6333 EKtot = 78028.5672 EPtot = -396028.2005 BOND = 1391.6201 ANGLE = 3693.5101 DIHED = 5418.2831 1-4 NB = 1809.4225 1-4 EEL = 24409.0490 VDWAALS = 51972.9463 EELEC = -484723.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 379401.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -317998.2644 EKtot = 78423.8770 EPtot = -396422.1415 BOND = 1398.7645 ANGLE = 3732.3103 DIHED = 5371.2225 1-4 NB = 1791.4560 1-4 EEL = 24346.7286 VDWAALS = 52886.2885 EELEC = -485948.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 379402.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -317998.4233 EKtot = 78119.8770 EPtot = -396118.3002 BOND = 1388.9275 ANGLE = 3778.4231 DIHED = 5384.3994 1-4 NB = 1788.4436 1-4 EEL = 24383.6856 VDWAALS = 52445.0948 EELEC = -485287.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 379403.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317999.1421 EKtot = 78230.4853 EPtot = -396229.6274 BOND = 1400.0927 ANGLE = 3764.3392 DIHED = 5469.1351 1-4 NB = 1771.7473 1-4 EEL = 24365.3314 VDWAALS = 52615.1850 EELEC = -485615.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 379404.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317999.0113 EKtot = 78301.1616 EPtot = -396300.1729 BOND = 1432.2838 ANGLE = 3726.0314 DIHED = 5411.1814 1-4 NB = 1774.4023 1-4 EEL = 24378.3802 VDWAALS = 52463.5092 EELEC = -485485.9613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 379405.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317999.1721 EKtot = 78078.7671 EPtot = -396077.9391 BOND = 1414.1660 ANGLE = 3715.2753 DIHED = 5377.7031 1-4 NB = 1779.1323 1-4 EEL = 24321.8060 VDWAALS = 52590.1622 EELEC = -485276.1841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 379406.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -317998.8885 EKtot = 78405.0263 EPtot = -396403.9148 BOND = 1443.8710 ANGLE = 3700.5904 DIHED = 5413.4178 1-4 NB = 1767.9943 1-4 EEL = 24266.3179 VDWAALS = 52518.1929 EELEC = -485514.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 379407.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318000.4833 EKtot = 78149.1707 EPtot = -396149.6540 BOND = 1372.7259 ANGLE = 3685.6993 DIHED = 5407.6237 1-4 NB = 1784.2300 1-4 EEL = 24324.5772 VDWAALS = 52246.3122 EELEC = -484970.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 379408.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317996.8335 EKtot = 78100.4375 EPtot = -396097.2710 BOND = 1385.8437 ANGLE = 3748.5896 DIHED = 5426.7751 1-4 NB = 1766.2657 1-4 EEL = 24276.0668 VDWAALS = 52606.8478 EELEC = -485307.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 379409.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317997.5351 EKtot = 78019.5845 EPtot = -396017.1195 BOND = 1375.5372 ANGLE = 3675.1660 DIHED = 5450.5290 1-4 NB = 1782.1002 1-4 EEL = 24323.0847 VDWAALS = 52949.9328 EELEC = -485573.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 379410.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317997.5233 EKtot = 77915.4774 EPtot = -395913.0007 BOND = 1429.3745 ANGLE = 3677.0891 DIHED = 5387.8853 1-4 NB = 1783.9356 1-4 EEL = 24322.5496 VDWAALS = 52287.6292 EELEC = -484801.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7430E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 379411.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -317997.6422 EKtot = 77792.1504 EPtot = -395789.7925 BOND = 1431.5159 ANGLE = 3651.8200 DIHED = 5467.1962 1-4 NB = 1791.5412 1-4 EEL = 24283.8991 VDWAALS = 52293.6847 EELEC = -484709.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 379412.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317996.6691 EKtot = 78063.6420 EPtot = -396060.3111 BOND = 1375.6349 ANGLE = 3742.9987 DIHED = 5418.3699 1-4 NB = 1784.2017 1-4 EEL = 24397.4570 VDWAALS = 52506.4775 EELEC = -485285.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 379413.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317998.1381 EKtot = 78224.8008 EPtot = -396222.9390 BOND = 1351.2324 ANGLE = 3641.0563 DIHED = 5402.7425 1-4 NB = 1791.3884 1-4 EEL = 24381.3666 VDWAALS = 52892.5214 EELEC = -485683.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 379414.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317997.4166 EKtot = 78328.9209 EPtot = -396326.3376 BOND = 1432.0528 ANGLE = 3652.0392 DIHED = 5400.7763 1-4 NB = 1811.1339 1-4 EEL = 24353.2568 VDWAALS = 52289.0840 EELEC = -485264.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 379415.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317997.7044 EKtot = 78125.9241 EPtot = -396123.6284 BOND = 1437.9465 ANGLE = 3642.4580 DIHED = 5362.4405 1-4 NB = 1792.7161 1-4 EEL = 24399.3596 VDWAALS = 52368.9941 EELEC = -485127.5433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 379416.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317997.0278 EKtot = 78092.7945 EPtot = -396089.8223 BOND = 1401.0811 ANGLE = 3699.8328 DIHED = 5362.4145 1-4 NB = 1792.7441 1-4 EEL = 24378.3446 VDWAALS = 52282.0263 EELEC = -485006.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 379417.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317998.1118 EKtot = 78296.7689 EPtot = -396294.8808 BOND = 1391.7790 ANGLE = 3687.4259 DIHED = 5411.2893 1-4 NB = 1799.8419 1-4 EEL = 24336.0710 VDWAALS = 52386.6644 EELEC = -485307.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 379418.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317998.8163 EKtot = 78049.1679 EPtot = -396047.9842 BOND = 1421.9231 ANGLE = 3673.6437 DIHED = 5417.8596 1-4 NB = 1788.3168 1-4 EEL = 24325.8468 VDWAALS = 52588.1647 EELEC = -485263.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 379419.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -317999.1766 EKtot = 78330.4423 EPtot = -396329.6189 BOND = 1403.7576 ANGLE = 3739.3671 DIHED = 5383.6203 1-4 NB = 1783.5504 1-4 EEL = 24331.8803 VDWAALS = 51897.7165 EELEC = -484869.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 379420.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -317997.6561 EKtot = 78124.9767 EPtot = -396122.6328 BOND = 1419.2899 ANGLE = 3718.0667 DIHED = 5395.4437 1-4 NB = 1787.1020 1-4 EEL = 24326.0770 VDWAALS = 52334.8651 EELEC = -485103.4771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 379421.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317998.6273 EKtot = 78372.2399 EPtot = -396370.8672 BOND = 1399.9543 ANGLE = 3712.4735 DIHED = 5437.4168 1-4 NB = 1783.4220 1-4 EEL = 24294.9435 VDWAALS = 52448.2214 EELEC = -485447.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 379422.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -317997.7722 EKtot = 78151.6769 EPtot = -396149.4491 BOND = 1404.1145 ANGLE = 3772.0955 DIHED = 5426.5285 1-4 NB = 1781.8580 1-4 EEL = 24340.9944 VDWAALS = 53344.7258 EELEC = -486219.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 379423.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317998.4840 EKtot = 78113.2872 EPtot = -396111.7712 BOND = 1414.3860 ANGLE = 3709.6098 DIHED = 5411.5006 1-4 NB = 1785.0011 1-4 EEL = 24412.0050 VDWAALS = 52636.7203 EELEC = -485480.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7137E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 379424.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317998.8754 EKtot = 78233.5252 EPtot = -396232.4006 BOND = 1371.1247 ANGLE = 3758.2667 DIHED = 5434.3634 1-4 NB = 1789.7143 1-4 EEL = 24364.8899 VDWAALS = 52257.6150 EELEC = -485208.3746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 379425.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -317998.2190 EKtot = 77885.2783 EPtot = -395883.4974 BOND = 1382.9584 ANGLE = 3738.7380 DIHED = 5443.1329 1-4 NB = 1788.0853 1-4 EEL = 24374.5317 VDWAALS = 52539.4756 EELEC = -485150.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 379426.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317997.8272 EKtot = 78282.7524 EPtot = -396280.5796 BOND = 1401.6210 ANGLE = 3652.8514 DIHED = 5422.5243 1-4 NB = 1802.0333 1-4 EEL = 24372.1341 VDWAALS = 52372.2603 EELEC = -485304.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 379427.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -317997.0208 EKtot = 77988.2106 EPtot = -395985.2313 BOND = 1411.3867 ANGLE = 3712.2412 DIHED = 5432.4700 1-4 NB = 1767.6595 1-4 EEL = 24297.2315 VDWAALS = 52157.4414 EELEC = -484763.6618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 379428.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317997.2117 EKtot = 78173.8163 EPtot = -396171.0280 BOND = 1442.1447 ANGLE = 3685.7363 DIHED = 5403.6117 1-4 NB = 1825.5083 1-4 EEL = 24405.9995 VDWAALS = 52494.9325 EELEC = -485428.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 379429.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317998.2144 EKtot = 78196.3047 EPtot = -396194.5191 BOND = 1457.6169 ANGLE = 3729.1330 DIHED = 5430.9860 1-4 NB = 1785.4691 1-4 EEL = 24383.0454 VDWAALS = 52175.7099 EELEC = -485156.4795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 379430.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -317997.8838 EKtot = 77961.1852 EPtot = -395959.0690 BOND = 1444.3275 ANGLE = 3824.8466 DIHED = 5388.7104 1-4 NB = 1782.7839 1-4 EEL = 24385.8462 VDWAALS = 52067.3380 EELEC = -484852.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 379431.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317998.3931 EKtot = 78102.6568 EPtot = -396101.0499 BOND = 1405.0016 ANGLE = 3754.1615 DIHED = 5367.8929 1-4 NB = 1798.5187 1-4 EEL = 24350.1392 VDWAALS = 52383.3030 EELEC = -485160.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3663E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 379432.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -317999.1267 EKtot = 78463.9235 EPtot = -396463.0502 BOND = 1449.4143 ANGLE = 3623.7493 DIHED = 5409.5262 1-4 NB = 1790.5719 1-4 EEL = 24380.0510 VDWAALS = 52049.0634 EELEC = -485165.4261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 379433.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317997.3919 EKtot = 78117.1867 EPtot = -396114.5785 BOND = 1418.8478 ANGLE = 3703.8533 DIHED = 5452.5659 1-4 NB = 1793.4041 1-4 EEL = 24354.3480 VDWAALS = 52360.6492 EELEC = -485198.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 379434.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -317999.7083 EKtot = 78135.1825 EPtot = -396134.8909 BOND = 1398.8737 ANGLE = 3665.1176 DIHED = 5438.5870 1-4 NB = 1794.7901 1-4 EEL = 24349.8540 VDWAALS = 51877.4812 EELEC = -484659.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 379435.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -317997.6844 EKtot = 77682.9074 EPtot = -395680.5917 BOND = 1364.7091 ANGLE = 3705.5546 DIHED = 5417.7144 1-4 NB = 1787.0258 1-4 EEL = 24428.2274 VDWAALS = 52581.9795 EELEC = -484965.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 379436.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317996.4939 EKtot = 78026.6378 EPtot = -396023.1317 BOND = 1415.3469 ANGLE = 3699.5271 DIHED = 5448.0226 1-4 NB = 1770.6222 1-4 EEL = 24372.7776 VDWAALS = 52394.9528 EELEC = -485124.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 379437.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317998.1833 EKtot = 78274.2209 EPtot = -396272.4042 BOND = 1394.9918 ANGLE = 3682.6001 DIHED = 5451.4990 1-4 NB = 1786.5864 1-4 EEL = 24378.0030 VDWAALS = 52533.6080 EELEC = -485499.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 379438.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.8694 EKtot = 78179.8429 EPtot = -396177.7123 BOND = 1424.1173 ANGLE = 3624.6964 DIHED = 5423.5629 1-4 NB = 1778.3685 1-4 EEL = 24341.1235 VDWAALS = 52543.5938 EELEC = -485313.1746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 379439.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317998.1935 EKtot = 78317.9884 EPtot = -396316.1819 BOND = 1372.7513 ANGLE = 3719.9187 DIHED = 5408.1645 1-4 NB = 1777.8910 1-4 EEL = 24389.6733 VDWAALS = 52239.2689 EELEC = -485223.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 379440.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317996.2712 EKtot = 78022.7128 EPtot = -396018.9840 BOND = 1405.1329 ANGLE = 3723.3236 DIHED = 5403.6840 1-4 NB = 1772.0401 1-4 EEL = 24403.7023 VDWAALS = 52078.4459 EELEC = -484805.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 379441.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -317999.1321 EKtot = 78340.4891 EPtot = -396339.6212 BOND = 1384.0638 ANGLE = 3661.5907 DIHED = 5398.6751 1-4 NB = 1793.7746 1-4 EEL = 24413.2875 VDWAALS = 52218.4090 EELEC = -485209.4219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 379442.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -317998.9842 EKtot = 78479.6945 EPtot = -396478.6787 BOND = 1385.6542 ANGLE = 3660.6510 DIHED = 5371.2954 1-4 NB = 1771.8347 1-4 EEL = 24400.5061 VDWAALS = 52341.4067 EELEC = -485410.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 379443.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -317997.4101 EKtot = 77999.0804 EPtot = -395996.4905 BOND = 1363.4496 ANGLE = 3663.3792 DIHED = 5426.0771 1-4 NB = 1795.4393 1-4 EEL = 24431.4907 VDWAALS = 51887.2812 EELEC = -484563.6076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 379444.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -317996.7609 EKtot = 77811.6252 EPtot = -395808.3861 BOND = 1421.4284 ANGLE = 3574.2876 DIHED = 5434.1535 1-4 NB = 1777.1076 1-4 EEL = 24372.7581 VDWAALS = 52174.3759 EELEC = -484562.4973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 379445.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -317997.8781 EKtot = 77965.4834 EPtot = -395963.3614 BOND = 1397.3563 ANGLE = 3649.0466 DIHED = 5423.3892 1-4 NB = 1762.9025 1-4 EEL = 24397.9027 VDWAALS = 52583.8597 EELEC = -485177.8185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 379446.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -317997.8270 EKtot = 78407.5606 EPtot = -396405.3875 BOND = 1407.9028 ANGLE = 3701.5300 DIHED = 5407.3542 1-4 NB = 1789.5041 1-4 EEL = 24356.2931 VDWAALS = 53160.8999 EELEC = -486228.8716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 379447.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -317997.2763 EKtot = 77936.2278 EPtot = -395933.5041 BOND = 1356.2832 ANGLE = 3750.3581 DIHED = 5421.0498 1-4 NB = 1786.4083 1-4 EEL = 24355.8662 VDWAALS = 52432.5512 EELEC = -485036.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 379448.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317998.7061 EKtot = 78195.4802 EPtot = -396194.1863 BOND = 1342.0709 ANGLE = 3690.3170 DIHED = 5390.5507 1-4 NB = 1783.2000 1-4 EEL = 24371.8095 VDWAALS = 52307.2231 EELEC = -485079.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 379449.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317997.7543 EKtot = 78023.1213 EPtot = -396020.8756 BOND = 1380.4574 ANGLE = 3723.3743 DIHED = 5414.0270 1-4 NB = 1802.8218 1-4 EEL = 24332.9908 VDWAALS = 52165.6358 EELEC = -484840.1827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 379450.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317998.5494 EKtot = 78002.6779 EPtot = -396001.2273 BOND = 1356.1648 ANGLE = 3725.7805 DIHED = 5430.0872 1-4 NB = 1759.5089 1-4 EEL = 24385.0325 VDWAALS = 52212.6900 EELEC = -484870.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 379451.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317998.3888 EKtot = 78148.1139 EPtot = -396146.5027 BOND = 1401.5713 ANGLE = 3643.3034 DIHED = 5395.6674 1-4 NB = 1786.5421 1-4 EEL = 24321.4294 VDWAALS = 52666.1621 EELEC = -485361.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 379452.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -317998.2547 EKtot = 78007.6930 EPtot = -396005.9477 BOND = 1389.0946 ANGLE = 3656.5226 DIHED = 5443.3943 1-4 NB = 1772.5043 1-4 EEL = 24378.4811 VDWAALS = 52308.6609 EELEC = -484954.6054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 379453.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -317998.8964 EKtot = 78079.0847 EPtot = -396077.9811 BOND = 1394.6342 ANGLE = 3692.9884 DIHED = 5418.9273 1-4 NB = 1772.2419 1-4 EEL = 24314.6622 VDWAALS = 52278.6049 EELEC = -484950.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 379454.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317997.9158 EKtot = 78204.5374 EPtot = -396202.4532 BOND = 1402.9053 ANGLE = 3649.4961 DIHED = 5449.5912 1-4 NB = 1810.4271 1-4 EEL = 24366.6058 VDWAALS = 52358.8599 EELEC = -485240.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 379455.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317997.0985 EKtot = 78054.7988 EPtot = -396051.8973 BOND = 1358.3045 ANGLE = 3689.0322 DIHED = 5413.4529 1-4 NB = 1787.1795 1-4 EEL = 24365.1862 VDWAALS = 52595.3667 EELEC = -485260.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 379456.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -317997.7901 EKtot = 78111.9553 EPtot = -396109.7455 BOND = 1372.4457 ANGLE = 3788.4771 DIHED = 5413.5963 1-4 NB = 1768.7722 1-4 EEL = 24322.6070 VDWAALS = 52549.7223 EELEC = -485325.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 379457.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317998.9398 EKtot = 78223.7967 EPtot = -396222.7365 BOND = 1347.0769 ANGLE = 3670.6159 DIHED = 5421.0023 1-4 NB = 1789.0285 1-4 EEL = 24414.2050 VDWAALS = 52421.2684 EELEC = -485285.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 379458.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317999.4579 EKtot = 78070.0219 EPtot = -396069.4798 BOND = 1441.0832 ANGLE = 3584.8230 DIHED = 5391.8750 1-4 NB = 1792.5362 1-4 EEL = 24356.8890 VDWAALS = 52344.5963 EELEC = -484981.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 379459.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317999.3860 EKtot = 78106.9246 EPtot = -396106.3106 BOND = 1397.3470 ANGLE = 3645.2503 DIHED = 5405.4649 1-4 NB = 1807.3590 1-4 EEL = 24355.6939 VDWAALS = 52359.8678 EELEC = -485077.2936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9712E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 379460.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -317999.1776 EKtot = 77738.6880 EPtot = -395737.8656 BOND = 1388.2172 ANGLE = 3669.2437 DIHED = 5411.6900 1-4 NB = 1803.1613 1-4 EEL = 24390.4248 VDWAALS = 52624.0194 EELEC = -485024.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 379461.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318000.2698 EKtot = 78102.4995 EPtot = -396102.7693 BOND = 1396.3853 ANGLE = 3688.8712 DIHED = 5398.7254 1-4 NB = 1761.4161 1-4 EEL = 24378.0113 VDWAALS = 52556.2362 EELEC = -485282.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 379462.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318000.1130 EKtot = 78287.7778 EPtot = -396287.8908 BOND = 1401.9556 ANGLE = 3702.3855 DIHED = 5344.2844 1-4 NB = 1803.9949 1-4 EEL = 24423.0614 VDWAALS = 52096.4183 EELEC = -485059.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 379463.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -317998.2801 EKtot = 77886.7827 EPtot = -395885.0628 BOND = 1414.2260 ANGLE = 3691.9826 DIHED = 5423.0451 1-4 NB = 1787.8564 1-4 EEL = 24448.1823 VDWAALS = 52398.3986 EELEC = -485048.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 379464.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317997.7724 EKtot = 78048.2132 EPtot = -396045.9856 BOND = 1367.6127 ANGLE = 3656.0003 DIHED = 5390.5628 1-4 NB = 1801.7156 1-4 EEL = 24406.7501 VDWAALS = 52203.2158 EELEC = -484871.8429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 379465.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -317998.0401 EKtot = 78073.4916 EPtot = -396071.5317 BOND = 1441.2110 ANGLE = 3719.6068 DIHED = 5380.4222 1-4 NB = 1751.6643 1-4 EEL = 24342.5028 VDWAALS = 52699.6056 EELEC = -485406.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 379466.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317998.1457 EKtot = 78176.4298 EPtot = -396174.5755 BOND = 1452.3526 ANGLE = 3664.6804 DIHED = 5391.2811 1-4 NB = 1798.1777 1-4 EEL = 24407.6522 VDWAALS = 52735.8477 EELEC = -485624.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 379467.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -317997.5846 EKtot = 78326.4835 EPtot = -396324.0681 BOND = 1402.7275 ANGLE = 3653.7546 DIHED = 5386.2986 1-4 NB = 1800.3392 1-4 EEL = 24348.1652 VDWAALS = 52888.8104 EELEC = -485804.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 379468.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -317999.2928 EKtot = 78306.9460 EPtot = -396306.2388 BOND = 1376.2452 ANGLE = 3668.6465 DIHED = 5394.2413 1-4 NB = 1801.7873 1-4 EEL = 24351.3008 VDWAALS = 52364.2647 EELEC = -485262.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 379469.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -317997.7491 EKtot = 77964.5199 EPtot = -395962.2690 BOND = 1371.9096 ANGLE = 3698.6554 DIHED = 5360.1996 1-4 NB = 1791.1548 1-4 EEL = 24343.9165 VDWAALS = 52432.1616 EELEC = -484960.2664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 379470.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317998.7656 EKtot = 78225.9356 EPtot = -396224.7013 BOND = 1318.4105 ANGLE = 3734.6918 DIHED = 5429.0289 1-4 NB = 1790.7782 1-4 EEL = 24426.7242 VDWAALS = 52251.4552 EELEC = -485175.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 379471.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317998.4979 EKtot = 78163.2213 EPtot = -396161.7192 BOND = 1376.8614 ANGLE = 3654.4902 DIHED = 5429.7653 1-4 NB = 1809.4046 1-4 EEL = 24382.9858 VDWAALS = 52718.1038 EELEC = -485533.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 379472.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317998.4286 EKtot = 78025.0732 EPtot = -396023.5019 BOND = 1321.3680 ANGLE = 3750.5110 DIHED = 5438.8454 1-4 NB = 1820.4007 1-4 EEL = 24391.8339 VDWAALS = 52562.5567 EELEC = -485309.0175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 379473.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317998.8838 EKtot = 78110.7437 EPtot = -396109.6276 BOND = 1375.9238 ANGLE = 3610.8793 DIHED = 5403.4854 1-4 NB = 1783.4629 1-4 EEL = 24405.1834 VDWAALS = 51961.5602 EELEC = -484650.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 379474.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -317997.7397 EKtot = 77977.7792 EPtot = -395975.5188 BOND = 1386.4961 ANGLE = 3715.4712 DIHED = 5408.3503 1-4 NB = 1779.4966 1-4 EEL = 24351.3491 VDWAALS = 52168.7919 EELEC = -484785.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 379475.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317997.1855 EKtot = 78206.1984 EPtot = -396203.3840 BOND = 1398.1052 ANGLE = 3643.5856 DIHED = 5414.0464 1-4 NB = 1778.6629 1-4 EEL = 24372.7694 VDWAALS = 52110.7595 EELEC = -484921.3131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 379476.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317998.7701 EKtot = 78028.5608 EPtot = -396027.3309 BOND = 1356.8864 ANGLE = 3598.6319 DIHED = 5425.2858 1-4 NB = 1774.1989 1-4 EEL = 24357.7930 VDWAALS = 52187.8265 EELEC = -484727.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 379477.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317998.9072 EKtot = 78092.5702 EPtot = -396091.4774 BOND = 1350.5232 ANGLE = 3681.3262 DIHED = 5397.8545 1-4 NB = 1801.7825 1-4 EEL = 24401.6930 VDWAALS = 52460.3332 EELEC = -485184.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 379478.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317998.6832 EKtot = 78097.4563 EPtot = -396096.1395 BOND = 1412.5353 ANGLE = 3652.8990 DIHED = 5411.2191 1-4 NB = 1777.2280 1-4 EEL = 24324.5016 VDWAALS = 52069.1973 EELEC = -484743.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 379479.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -317997.8975 EKtot = 77841.2671 EPtot = -395839.1646 BOND = 1392.9681 ANGLE = 3718.7229 DIHED = 5414.1889 1-4 NB = 1795.6194 1-4 EEL = 24389.6862 VDWAALS = 52033.4991 EELEC = -484583.8493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 379480.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -317998.5213 EKtot = 77817.7510 EPtot = -395816.2724 BOND = 1366.9997 ANGLE = 3659.5745 DIHED = 5420.3500 1-4 NB = 1827.0232 1-4 EEL = 24377.3785 VDWAALS = 52453.5471 EELEC = -484921.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 379481.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317997.0747 EKtot = 78028.1013 EPtot = -396025.1760 BOND = 1328.7118 ANGLE = 3735.2453 DIHED = 5445.8386 1-4 NB = 1797.0859 1-4 EEL = 24384.2154 VDWAALS = 52477.6898 EELEC = -485193.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 379482.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317999.2387 EKtot = 78116.1132 EPtot = -396115.3518 BOND = 1372.6889 ANGLE = 3587.3045 DIHED = 5386.9099 1-4 NB = 1805.5099 1-4 EEL = 24390.9022 VDWAALS = 51955.5807 EELEC = -484614.2479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 379483.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.3952 EKtot = 78101.6632 EPtot = -396099.0584 BOND = 1428.0108 ANGLE = 3724.4763 DIHED = 5448.8982 1-4 NB = 1768.6424 1-4 EEL = 24346.5746 VDWAALS = 52302.5484 EELEC = -485118.2092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 379484.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -317999.3241 EKtot = 78326.2301 EPtot = -396325.5543 BOND = 1333.8107 ANGLE = 3749.6258 DIHED = 5407.4468 1-4 NB = 1791.4030 1-4 EEL = 24387.7281 VDWAALS = 52586.7504 EELEC = -485582.3190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 379485.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -317997.4261 EKtot = 78175.4568 EPtot = -396172.8829 BOND = 1408.3687 ANGLE = 3718.9169 DIHED = 5361.3651 1-4 NB = 1775.1413 1-4 EEL = 24417.5612 VDWAALS = 52365.0618 EELEC = -485219.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 379486.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317998.3088 EKtot = 78289.1243 EPtot = -396287.4332 BOND = 1374.8910 ANGLE = 3700.7767 DIHED = 5413.2396 1-4 NB = 1802.0338 1-4 EEL = 24329.5622 VDWAALS = 52547.0448 EELEC = -485454.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 379487.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317999.8161 EKtot = 78133.9749 EPtot = -396133.7910 BOND = 1327.8602 ANGLE = 3642.5100 DIHED = 5361.8926 1-4 NB = 1803.9351 1-4 EEL = 24388.0418 VDWAALS = 52527.3730 EELEC = -485185.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 379488.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317998.1506 EKtot = 78083.8210 EPtot = -396081.9716 BOND = 1387.3977 ANGLE = 3726.7575 DIHED = 5385.5690 1-4 NB = 1823.2968 1-4 EEL = 24353.2656 VDWAALS = 52991.5541 EELEC = -485749.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 379489.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317997.3714 EKtot = 78319.3806 EPtot = -396316.7520 BOND = 1407.5488 ANGLE = 3696.8294 DIHED = 5395.5495 1-4 NB = 1812.8791 1-4 EEL = 24395.5034 VDWAALS = 52892.3605 EELEC = -485917.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 379490.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317997.3781 EKtot = 78223.6233 EPtot = -396221.0014 BOND = 1347.8788 ANGLE = 3741.7647 DIHED = 5424.4057 1-4 NB = 1820.5100 1-4 EEL = 24387.5002 VDWAALS = 52628.9685 EELEC = -485572.0293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 379491.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -317999.2247 EKtot = 78337.1516 EPtot = -396336.3764 BOND = 1343.7050 ANGLE = 3756.7718 DIHED = 5421.1007 1-4 NB = 1787.6191 1-4 EEL = 24421.8433 VDWAALS = 52616.7482 EELEC = -485684.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 379492.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -317998.9137 EKtot = 78507.9594 EPtot = -396506.8731 BOND = 1370.6832 ANGLE = 3711.3649 DIHED = 5438.4412 1-4 NB = 1825.8812 1-4 EEL = 24422.2774 VDWAALS = 52419.4524 EELEC = -485694.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 379493.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317996.1130 EKtot = 78039.8053 EPtot = -396035.9183 BOND = 1405.5258 ANGLE = 3694.5537 DIHED = 5398.9769 1-4 NB = 1812.1572 1-4 EEL = 24315.3445 VDWAALS = 52184.1687 EELEC = -484846.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 379494.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317997.7023 EKtot = 78230.7163 EPtot = -396228.4186 BOND = 1345.3187 ANGLE = 3690.3321 DIHED = 5424.1752 1-4 NB = 1778.5421 1-4 EEL = 24376.5618 VDWAALS = 52257.7100 EELEC = -485101.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 379495.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318000.2723 EKtot = 78496.7310 EPtot = -396497.0033 BOND = 1358.6141 ANGLE = 3593.5454 DIHED = 5414.4802 1-4 NB = 1784.2926 1-4 EEL = 24435.4430 VDWAALS = 52486.7458 EELEC = -485570.1244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 379496.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -317996.2027 EKtot = 78397.5186 EPtot = -396393.7213 BOND = 1390.4490 ANGLE = 3683.2459 DIHED = 5407.8612 1-4 NB = 1777.2111 1-4 EEL = 24405.1631 VDWAALS = 52111.9569 EELEC = -485169.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 379497.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -317996.6181 EKtot = 77951.0768 EPtot = -395947.6949 BOND = 1424.7306 ANGLE = 3627.8481 DIHED = 5408.6716 1-4 NB = 1776.1140 1-4 EEL = 24356.4438 VDWAALS = 52316.3650 EELEC = -484857.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 379498.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317998.3752 EKtot = 78004.4087 EPtot = -396002.7840 BOND = 1423.3522 ANGLE = 3691.7914 DIHED = 5431.5479 1-4 NB = 1784.1984 1-4 EEL = 24241.0567 VDWAALS = 52009.2372 EELEC = -484583.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 379499.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -317997.1668 EKtot = 77849.2574 EPtot = -395846.4241 BOND = 1405.4201 ANGLE = 3626.1243 DIHED = 5420.3236 1-4 NB = 1761.1393 1-4 EEL = 24409.7350 VDWAALS = 52792.6943 EELEC = -485261.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 379500.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317997.5066 EKtot = 78332.3392 EPtot = -396329.8458 BOND = 1447.6711 ANGLE = 3642.6891 DIHED = 5375.1548 1-4 NB = 1795.4858 1-4 EEL = 24350.5292 VDWAALS = 52101.3027 EELEC = -485042.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 379501.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -317999.4835 EKtot = 78009.8251 EPtot = -396009.3085 BOND = 1339.6532 ANGLE = 3696.1869 DIHED = 5430.4893 1-4 NB = 1757.3565 1-4 EEL = 24256.8341 VDWAALS = 52403.1719 EELEC = -484893.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 379502.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -317999.0992 EKtot = 77947.7122 EPtot = -395946.8114 BOND = 1367.3568 ANGLE = 3637.1995 DIHED = 5409.6188 1-4 NB = 1774.8522 1-4 EEL = 24317.8565 VDWAALS = 52311.8653 EELEC = -484765.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 379503.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317998.1441 EKtot = 77912.0898 EPtot = -395910.2339 BOND = 1406.3870 ANGLE = 3605.5207 DIHED = 5372.2588 1-4 NB = 1757.9927 1-4 EEL = 24305.4731 VDWAALS = 52517.5194 EELEC = -484875.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 379504.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317999.1348 EKtot = 78041.0879 EPtot = -396040.2227 BOND = 1405.7859 ANGLE = 3651.2433 DIHED = 5429.6772 1-4 NB = 1782.6701 1-4 EEL = 24370.5959 VDWAALS = 52342.0229 EELEC = -485022.2182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 379505.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317998.9411 EKtot = 78331.9817 EPtot = -396330.9228 BOND = 1390.4918 ANGLE = 3607.1245 DIHED = 5412.5492 1-4 NB = 1773.7179 1-4 EEL = 24290.3872 VDWAALS = 52675.1692 EELEC = -485480.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 379506.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317997.8084 EKtot = 78211.0844 EPtot = -396208.8928 BOND = 1341.7388 ANGLE = 3678.8580 DIHED = 5444.8410 1-4 NB = 1812.5265 1-4 EEL = 24404.2294 VDWAALS = 53003.6024 EELEC = -485894.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 379507.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317996.7750 EKtot = 78028.5293 EPtot = -396025.3043 BOND = 1378.9752 ANGLE = 3676.5101 DIHED = 5426.8981 1-4 NB = 1764.0968 1-4 EEL = 24354.9470 VDWAALS = 52002.1734 EELEC = -484628.9050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 379508.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317997.3088 EKtot = 78122.1774 EPtot = -396119.4862 BOND = 1359.4575 ANGLE = 3701.2428 DIHED = 5417.2952 1-4 NB = 1785.4581 1-4 EEL = 24374.3366 VDWAALS = 52025.4639 EELEC = -484782.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 379509.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -317999.3680 EKtot = 78502.8176 EPtot = -396502.1856 BOND = 1355.8231 ANGLE = 3675.6741 DIHED = 5419.5709 1-4 NB = 1797.7016 1-4 EEL = 24271.0850 VDWAALS = 52440.7459 EELEC = -485462.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 379510.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317999.2508 EKtot = 78084.3705 EPtot = -396083.6213 BOND = 1396.6077 ANGLE = 3657.0747 DIHED = 5404.8555 1-4 NB = 1798.7810 1-4 EEL = 24324.0819 VDWAALS = 52638.6822 EELEC = -485303.7042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 379511.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317998.3683 EKtot = 78023.7246 EPtot = -396022.0929 BOND = 1386.6360 ANGLE = 3651.5842 DIHED = 5390.6210 1-4 NB = 1814.5961 1-4 EEL = 24387.2769 VDWAALS = 52681.4651 EELEC = -485334.2721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 379512.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -317998.0334 EKtot = 77995.6525 EPtot = -395993.6860 BOND = 1446.5863 ANGLE = 3660.7109 DIHED = 5410.5368 1-4 NB = 1768.5207 1-4 EEL = 24319.9718 VDWAALS = 52746.7102 EELEC = -485346.7228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 379513.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -317999.4704 EKtot = 78271.3742 EPtot = -396270.8446 BOND = 1373.0679 ANGLE = 3632.7963 DIHED = 5480.2440 1-4 NB = 1787.9828 1-4 EEL = 24368.8988 VDWAALS = 51787.9206 EELEC = -484701.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 379514.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317998.5429 EKtot = 78236.5521 EPtot = -396235.0950 BOND = 1385.1406 ANGLE = 3666.1682 DIHED = 5473.2051 1-4 NB = 1801.5213 1-4 EEL = 24316.8270 VDWAALS = 52430.0779 EELEC = -485308.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 379515.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317999.8708 EKtot = 77990.4724 EPtot = -395990.3433 BOND = 1373.8024 ANGLE = 3670.9189 DIHED = 5439.5434 1-4 NB = 1791.7793 1-4 EEL = 24388.7030 VDWAALS = 52231.8350 EELEC = -484886.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 379516.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -317998.3023 EKtot = 78331.9540 EPtot = -396330.2562 BOND = 1406.5686 ANGLE = 3657.3450 DIHED = 5401.3196 1-4 NB = 1772.8762 1-4 EEL = 24345.4116 VDWAALS = 52451.3130 EELEC = -485365.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 379517.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -317998.8047 EKtot = 78660.6539 EPtot = -396659.4586 BOND = 1352.6681 ANGLE = 3683.2305 DIHED = 5404.3819 1-4 NB = 1793.5769 1-4 EEL = 24417.9342 VDWAALS = 52896.4540 EELEC = -486207.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2758E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 379518.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317998.1579 EKtot = 78154.1311 EPtot = -396152.2890 BOND = 1413.6054 ANGLE = 3696.9381 DIHED = 5442.3798 1-4 NB = 1830.9142 1-4 EEL = 24424.8302 VDWAALS = 52100.3171 EELEC = -485061.2738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 379519.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317999.0853 EKtot = 78279.4704 EPtot = -396278.5558 BOND = 1418.2533 ANGLE = 3661.6537 DIHED = 5400.8859 1-4 NB = 1784.5405 1-4 EEL = 24361.1884 VDWAALS = 52415.1106 EELEC = -485320.1881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 379520.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317997.8778 EKtot = 78179.6192 EPtot = -396177.4970 BOND = 1397.8433 ANGLE = 3738.2797 DIHED = 5391.4880 1-4 NB = 1794.3590 1-4 EEL = 24348.3074 VDWAALS = 52060.7193 EELEC = -484908.4937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3052E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 379521.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.9744 EKtot = 78233.7675 EPtot = -396231.7419 BOND = 1411.1809 ANGLE = 3658.2519 DIHED = 5360.2472 1-4 NB = 1807.2288 1-4 EEL = 24383.1700 VDWAALS = 52747.9919 EELEC = -485599.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 379522.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317997.7877 EKtot = 78035.8760 EPtot = -396033.6637 BOND = 1364.9722 ANGLE = 3681.7805 DIHED = 5429.3773 1-4 NB = 1807.1679 1-4 EEL = 24405.0407 VDWAALS = 52667.1241 EELEC = -485389.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 379523.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -317998.4780 EKtot = 78259.4728 EPtot = -396257.9508 BOND = 1378.2469 ANGLE = 3671.0059 DIHED = 5389.9904 1-4 NB = 1809.9475 1-4 EEL = 24298.6723 VDWAALS = 52772.5907 EELEC = -485578.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 379524.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -317996.4494 EKtot = 77941.9776 EPtot = -395938.4270 BOND = 1368.0085 ANGLE = 3639.4328 DIHED = 5416.4014 1-4 NB = 1815.5866 1-4 EEL = 24448.3020 VDWAALS = 52066.6865 EELEC = -484692.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 379525.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -317998.6433 EKtot = 78286.4897 EPtot = -396285.1330 BOND = 1405.3974 ANGLE = 3609.6129 DIHED = 5427.9462 1-4 NB = 1770.8232 1-4 EEL = 24348.2640 VDWAALS = 52676.4942 EELEC = -485523.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 379526.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -317998.2895 EKtot = 77663.8659 EPtot = -395662.1554 BOND = 1358.1830 ANGLE = 3772.7162 DIHED = 5437.8616 1-4 NB = 1774.2182 1-4 EEL = 24328.9924 VDWAALS = 52052.2914 EELEC = -484386.4181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 379527.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317998.8206 EKtot = 78192.4733 EPtot = -396191.2939 BOND = 1386.0341 ANGLE = 3582.3592 DIHED = 5443.3996 1-4 NB = 1825.7947 1-4 EEL = 24442.6016 VDWAALS = 52085.5538 EELEC = -484957.0369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 379528.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -317998.0262 EKtot = 77894.0059 EPtot = -395892.0320 BOND = 1400.7437 ANGLE = 3717.6493 DIHED = 5374.3141 1-4 NB = 1797.3668 1-4 EEL = 24341.6844 VDWAALS = 52252.1892 EELEC = -484775.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 379529.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317996.4976 EKtot = 78018.4013 EPtot = -396014.8990 BOND = 1396.8333 ANGLE = 3731.4458 DIHED = 5386.3693 1-4 NB = 1814.1551 1-4 EEL = 24423.5445 VDWAALS = 52967.2638 EELEC = -485734.5108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 379530.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -317998.0806 EKtot = 78176.4666 EPtot = -396174.5472 BOND = 1374.0589 ANGLE = 3739.0686 DIHED = 5402.2730 1-4 NB = 1779.9472 1-4 EEL = 24297.0511 VDWAALS = 51526.5943 EELEC = -484293.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 379531.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317998.9375 EKtot = 78139.6108 EPtot = -396138.5483 BOND = 1359.2971 ANGLE = 3687.9541 DIHED = 5421.7538 1-4 NB = 1791.0716 1-4 EEL = 24332.6134 VDWAALS = 52360.2091 EELEC = -485091.4474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 379532.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317997.1457 EKtot = 78137.3510 EPtot = -396134.4967 BOND = 1437.1831 ANGLE = 3759.8739 DIHED = 5451.2793 1-4 NB = 1792.8267 1-4 EEL = 24318.9186 VDWAALS = 52599.0785 EELEC = -485493.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 379533.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -317997.4905 EKtot = 78335.4958 EPtot = -396332.9863 BOND = 1422.0993 ANGLE = 3745.3890 DIHED = 5431.1153 1-4 NB = 1820.9411 1-4 EEL = 24398.5555 VDWAALS = 51846.8878 EELEC = -484997.9743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 379534.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317998.7507 EKtot = 78018.0179 EPtot = -396016.7687 BOND = 1406.2010 ANGLE = 3813.1241 DIHED = 5436.6735 1-4 NB = 1792.8754 1-4 EEL = 24365.9036 VDWAALS = 52870.3127 EELEC = -485701.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3130E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 379535.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -317996.5358 EKtot = 78279.9781 EPtot = -396276.5139 BOND = 1362.9391 ANGLE = 3774.0537 DIHED = 5407.5638 1-4 NB = 1787.7830 1-4 EEL = 24301.9260 VDWAALS = 52737.3727 EELEC = -485648.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 379536.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317999.3912 EKtot = 78268.6215 EPtot = -396268.0127 BOND = 1406.9699 ANGLE = 3739.5074 DIHED = 5408.5636 1-4 NB = 1788.4115 1-4 EEL = 24299.0844 VDWAALS = 52699.7261 EELEC = -485610.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 379537.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317999.1262 EKtot = 78080.2942 EPtot = -396079.4204 BOND = 1401.5333 ANGLE = 3794.4281 DIHED = 5407.7562 1-4 NB = 1780.5415 1-4 EEL = 24374.3288 VDWAALS = 52615.3459 EELEC = -485453.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 379538.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -317998.6483 EKtot = 78197.9145 EPtot = -396196.5628 BOND = 1387.2223 ANGLE = 3715.2685 DIHED = 5436.9793 1-4 NB = 1779.6540 1-4 EEL = 24310.0964 VDWAALS = 52559.2724 EELEC = -485385.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 379539.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317999.4257 EKtot = 78100.4877 EPtot = -396099.9134 BOND = 1412.4857 ANGLE = 3750.0072 DIHED = 5375.9122 1-4 NB = 1822.2233 1-4 EEL = 24314.6872 VDWAALS = 52461.9007 EELEC = -485237.1297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 379540.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317998.7443 EKtot = 78272.6284 EPtot = -396271.3728 BOND = 1410.8881 ANGLE = 3821.3789 DIHED = 5400.3661 1-4 NB = 1803.9014 1-4 EEL = 24303.3771 VDWAALS = 52569.4047 EELEC = -485580.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 379541.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317999.2111 EKtot = 78238.5715 EPtot = -396237.7826 BOND = 1395.7385 ANGLE = 3729.5878 DIHED = 5427.5493 1-4 NB = 1766.8264 1-4 EEL = 24332.3263 VDWAALS = 52831.3621 EELEC = -485721.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 379542.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -317997.5222 EKtot = 78143.2256 EPtot = -396140.7478 BOND = 1421.1128 ANGLE = 3674.3979 DIHED = 5383.2111 1-4 NB = 1792.5019 1-4 EEL = 24363.1117 VDWAALS = 52398.7865 EELEC = -485173.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 379543.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317997.7632 EKtot = 78184.1506 EPtot = -396181.9138 BOND = 1375.2337 ANGLE = 3819.0746 DIHED = 5409.8007 1-4 NB = 1762.7097 1-4 EEL = 24362.3851 VDWAALS = 52131.3692 EELEC = -485042.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1583E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 379544.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317999.9006 EKtot = 78003.4614 EPtot = -396003.3621 BOND = 1392.5702 ANGLE = 3721.5657 DIHED = 5438.4092 1-4 NB = 1809.3017 1-4 EEL = 24322.9981 VDWAALS = 52957.7459 EELEC = -485645.9528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 379545.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -317999.0093 EKtot = 78204.7112 EPtot = -396203.7204 BOND = 1408.9149 ANGLE = 3683.1975 DIHED = 5385.6429 1-4 NB = 1812.1689 1-4 EEL = 24435.9138 VDWAALS = 52158.5040 EELEC = -485088.0624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 379546.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317996.8688 EKtot = 77991.4403 EPtot = -395988.3091 BOND = 1361.1591 ANGLE = 3779.8185 DIHED = 5380.6867 1-4 NB = 1795.1476 1-4 EEL = 24380.5564 VDWAALS = 51909.0638 EELEC = -484594.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 379547.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -317998.7288 EKtot = 78337.7914 EPtot = -396336.5202 BOND = 1389.6614 ANGLE = 3727.8273 DIHED = 5414.0635 1-4 NB = 1799.5851 1-4 EEL = 24315.9019 VDWAALS = 52478.0731 EELEC = -485461.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 379548.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -317998.1764 EKtot = 78498.8904 EPtot = -396497.0668 BOND = 1431.7065 ANGLE = 3657.0566 DIHED = 5397.2253 1-4 NB = 1807.6758 1-4 EEL = 24377.4683 VDWAALS = 52445.4425 EELEC = -485613.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 379549.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -317996.1328 EKtot = 77937.3472 EPtot = -395933.4800 BOND = 1389.2278 ANGLE = 3808.7137 DIHED = 5417.5465 1-4 NB = 1745.0942 1-4 EEL = 24338.7952 VDWAALS = 52649.4526 EELEC = -485282.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 379550.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -317997.2651 EKtot = 78010.6927 EPtot = -396007.9578 BOND = 1383.7969 ANGLE = 3731.5392 DIHED = 5411.9194 1-4 NB = 1773.6410 1-4 EEL = 24384.7201 VDWAALS = 52357.9891 EELEC = -485051.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 379551.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317998.0504 EKtot = 78195.5501 EPtot = -396193.6006 BOND = 1367.3573 ANGLE = 3660.8770 DIHED = 5381.7444 1-4 NB = 1819.3969 1-4 EEL = 24394.1673 VDWAALS = 52256.5429 EELEC = -485073.6864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 379552.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -317999.2565 EKtot = 78308.0723 EPtot = -396307.3288 BOND = 1337.1325 ANGLE = 3742.2926 DIHED = 5363.9402 1-4 NB = 1765.0183 1-4 EEL = 24309.6060 VDWAALS = 52272.8725 EELEC = -485098.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 379553.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317998.4371 EKtot = 78158.2244 EPtot = -396156.6615 BOND = 1323.1170 ANGLE = 3712.8148 DIHED = 5372.7028 1-4 NB = 1789.3620 1-4 EEL = 24311.1971 VDWAALS = 52530.6257 EELEC = -485196.4808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7258E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 379554.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317998.0255 EKtot = 78210.9071 EPtot = -396208.9326 BOND = 1352.1877 ANGLE = 3752.5550 DIHED = 5402.8248 1-4 NB = 1802.2159 1-4 EEL = 24418.5664 VDWAALS = 52341.1339 EELEC = -485278.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 379555.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317999.3657 EKtot = 78091.8551 EPtot = -396091.2208 BOND = 1430.5602 ANGLE = 3717.8402 DIHED = 5424.8516 1-4 NB = 1796.0289 1-4 EEL = 24310.6797 VDWAALS = 52848.8258 EELEC = -485620.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 379556.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -317999.7538 EKtot = 78320.5883 EPtot = -396320.3421 BOND = 1401.5648 ANGLE = 3651.8840 DIHED = 5396.2998 1-4 NB = 1798.6892 1-4 EEL = 24402.7346 VDWAALS = 52799.2399 EELEC = -485770.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 379557.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -317999.2928 EKtot = 78085.2709 EPtot = -396084.5637 BOND = 1391.0526 ANGLE = 3686.5080 DIHED = 5409.8610 1-4 NB = 1791.1758 1-4 EEL = 24385.3920 VDWAALS = 52093.6482 EELEC = -484842.2015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 379558.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317997.3862 EKtot = 78029.6260 EPtot = -396027.0123 BOND = 1362.0291 ANGLE = 3669.7980 DIHED = 5424.3347 1-4 NB = 1805.5806 1-4 EEL = 24366.5339 VDWAALS = 52190.1209 EELEC = -484845.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 379559.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -317999.1768 EKtot = 77946.9575 EPtot = -395946.1343 BOND = 1419.9258 ANGLE = 3719.7571 DIHED = 5409.1033 1-4 NB = 1800.2656 1-4 EEL = 24389.8327 VDWAALS = 52419.5744 EELEC = -485104.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 379560.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317998.4438 EKtot = 78190.7849 EPtot = -396189.2287 BOND = 1404.2773 ANGLE = 3621.4060 DIHED = 5389.5114 1-4 NB = 1786.3239 1-4 EEL = 24357.3074 VDWAALS = 52614.1515 EELEC = -485362.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 379561.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -317997.0086 EKtot = 77836.3929 EPtot = -395833.4015 BOND = 1455.5437 ANGLE = 3694.7380 DIHED = 5397.4365 1-4 NB = 1786.2101 1-4 EEL = 24288.3791 VDWAALS = 52710.8299 EELEC = -485166.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 379562.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317998.6442 EKtot = 78316.4350 EPtot = -396315.0792 BOND = 1397.7741 ANGLE = 3670.1380 DIHED = 5382.3600 1-4 NB = 1825.1489 1-4 EEL = 24411.2396 VDWAALS = 52600.7167 EELEC = -485602.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 379563.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317997.0085 EKtot = 78076.0761 EPtot = -396073.0846 BOND = 1394.9414 ANGLE = 3735.6302 DIHED = 5429.6587 1-4 NB = 1789.0401 1-4 EEL = 24412.2828 VDWAALS = 52380.7216 EELEC = -485215.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 379564.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -317998.5783 EKtot = 77896.8306 EPtot = -395895.4090 BOND = 1385.0811 ANGLE = 3673.7393 DIHED = 5392.7055 1-4 NB = 1776.8419 1-4 EEL = 24345.9053 VDWAALS = 51861.6054 EELEC = -484331.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 379565.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -317998.6994 EKtot = 78108.1997 EPtot = -396106.8991 BOND = 1355.3819 ANGLE = 3596.3201 DIHED = 5411.7371 1-4 NB = 1812.8238 1-4 EEL = 24373.2371 VDWAALS = 52546.5325 EELEC = -485202.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 379566.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -317997.6505 EKtot = 78003.5241 EPtot = -396001.1746 BOND = 1389.8989 ANGLE = 3643.4543 DIHED = 5380.3419 1-4 NB = 1784.2981 1-4 EEL = 24341.3764 VDWAALS = 52340.3165 EELEC = -484880.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 379567.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -317996.1474 EKtot = 78109.2342 EPtot = -396105.3816 BOND = 1359.9257 ANGLE = 3723.2189 DIHED = 5410.6872 1-4 NB = 1827.7786 1-4 EEL = 24409.9002 VDWAALS = 52984.5038 EELEC = -485821.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 379568.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317996.9945 EKtot = 78098.1258 EPtot = -396095.1203 BOND = 1423.4430 ANGLE = 3705.0933 DIHED = 5403.3319 1-4 NB = 1764.7290 1-4 EEL = 24359.3029 VDWAALS = 52368.7164 EELEC = -485119.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 379569.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -317997.6589 EKtot = 78018.6950 EPtot = -396016.3539 BOND = 1416.1795 ANGLE = 3701.0673 DIHED = 5421.8267 1-4 NB = 1775.2227 1-4 EEL = 24277.7575 VDWAALS = 52329.5649 EELEC = -484937.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 379570.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -317998.1573 EKtot = 78191.1022 EPtot = -396189.2595 BOND = 1431.0637 ANGLE = 3668.1898 DIHED = 5387.8496 1-4 NB = 1824.1188 1-4 EEL = 24436.6632 VDWAALS = 52210.0509 EELEC = -485147.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 379571.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317999.0932 EKtot = 78457.0605 EPtot = -396456.1538 BOND = 1385.6248 ANGLE = 3625.8882 DIHED = 5399.7524 1-4 NB = 1775.5604 1-4 EEL = 24346.7001 VDWAALS = 52225.7721 EELEC = -485215.4518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 379572.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317998.5403 EKtot = 78138.6758 EPtot = -396137.2162 BOND = 1440.0576 ANGLE = 3627.8782 DIHED = 5364.9591 1-4 NB = 1768.8077 1-4 EEL = 24332.0575 VDWAALS = 51922.0828 EELEC = -484593.0590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 379573.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -317998.4952 EKtot = 78371.0771 EPtot = -396369.5722 BOND = 1389.4774 ANGLE = 3671.4594 DIHED = 5376.3151 1-4 NB = 1788.2586 1-4 EEL = 24377.9486 VDWAALS = 51988.8033 EELEC = -484961.8347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 379574.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -317996.1905 EKtot = 77860.8520 EPtot = -395857.0425 BOND = 1421.2130 ANGLE = 3654.2732 DIHED = 5480.1551 1-4 NB = 1795.3205 1-4 EEL = 24304.0142 VDWAALS = 52062.5420 EELEC = -484574.5606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 379575.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -317999.7675 EKtot = 78469.7325 EPtot = -396469.5000 BOND = 1385.4209 ANGLE = 3706.0586 DIHED = 5379.4348 1-4 NB = 1778.7320 1-4 EEL = 24304.8945 VDWAALS = 52628.7000 EELEC = -485652.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 379576.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -317998.4518 EKtot = 78390.8279 EPtot = -396389.2796 BOND = 1371.9759 ANGLE = 3729.8538 DIHED = 5388.5045 1-4 NB = 1778.8772 1-4 EEL = 24398.0526 VDWAALS = 52832.9451 EELEC = -485889.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 379577.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317998.6514 EKtot = 78162.0384 EPtot = -396160.6898 BOND = 1382.6570 ANGLE = 3694.5763 DIHED = 5360.0269 1-4 NB = 1766.1874 1-4 EEL = 24284.4476 VDWAALS = 53195.0199 EELEC = -485843.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 379578.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -317997.8106 EKtot = 78381.4150 EPtot = -396379.2256 BOND = 1381.8583 ANGLE = 3695.1664 DIHED = 5389.7034 1-4 NB = 1804.0084 1-4 EEL = 24333.4081 VDWAALS = 52748.0889 EELEC = -485731.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5748E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 379579.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -317998.7105 EKtot = 78224.7022 EPtot = -396223.4127 BOND = 1375.1399 ANGLE = 3694.0269 DIHED = 5409.3269 1-4 NB = 1778.0095 1-4 EEL = 24360.7373 VDWAALS = 52364.2324 EELEC = -485204.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 379580.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317997.4827 EKtot = 78056.0029 EPtot = -396053.4856 BOND = 1455.0420 ANGLE = 3626.6919 DIHED = 5410.6570 1-4 NB = 1784.6593 1-4 EEL = 24438.6857 VDWAALS = 53059.1612 EELEC = -485828.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9713E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 379581.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317998.7067 EKtot = 78102.6307 EPtot = -396101.3375 BOND = 1397.0848 ANGLE = 3588.1389 DIHED = 5366.3035 1-4 NB = 1792.6555 1-4 EEL = 24369.6518 VDWAALS = 52353.8683 EELEC = -484969.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 379582.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317998.3847 EKtot = 78230.9765 EPtot = -396229.3612 BOND = 1353.0195 ANGLE = 3662.8057 DIHED = 5416.3824 1-4 NB = 1806.7530 1-4 EEL = 24318.4778 VDWAALS = 53135.4572 EELEC = -485922.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 379583.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317997.4912 EKtot = 78238.7145 EPtot = -396236.2057 BOND = 1422.8341 ANGLE = 3651.6726 DIHED = 5372.7468 1-4 NB = 1781.5620 1-4 EEL = 24365.9203 VDWAALS = 52975.3257 EELEC = -485806.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 379584.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318000.2414 EKtot = 78086.0994 EPtot = -396086.3408 BOND = 1377.8132 ANGLE = 3687.9805 DIHED = 5404.8899 1-4 NB = 1801.7891 1-4 EEL = 24336.8515 VDWAALS = 52159.9596 EELEC = -484855.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 379585.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -317997.0539 EKtot = 77993.3915 EPtot = -395990.4453 BOND = 1353.3092 ANGLE = 3694.4907 DIHED = 5402.6462 1-4 NB = 1774.3022 1-4 EEL = 24361.4199 VDWAALS = 52135.0302 EELEC = -484711.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 379586.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317998.5242 EKtot = 78023.2668 EPtot = -396021.7910 BOND = 1417.2859 ANGLE = 3663.9967 DIHED = 5392.4862 1-4 NB = 1789.0205 1-4 EEL = 24371.9758 VDWAALS = 52787.9209 EELEC = -485444.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 379587.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -317997.5643 EKtot = 78291.9675 EPtot = -396289.5318 BOND = 1408.4394 ANGLE = 3682.6508 DIHED = 5410.4168 1-4 NB = 1794.0880 1-4 EEL = 24350.1020 VDWAALS = 52262.4043 EELEC = -485197.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 379588.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317999.0149 EKtot = 78254.2259 EPtot = -396253.2408 BOND = 1393.0560 ANGLE = 3709.5816 DIHED = 5427.8864 1-4 NB = 1789.5986 1-4 EEL = 24338.2917 VDWAALS = 52336.2365 EELEC = -485247.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 379589.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317997.4610 EKtot = 78222.2751 EPtot = -396219.7361 BOND = 1425.7274 ANGLE = 3665.3248 DIHED = 5407.8641 1-4 NB = 1787.9315 1-4 EEL = 24326.4948 VDWAALS = 52406.0126 EELEC = -485239.0913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 379590.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317997.0220 EKtot = 78070.3009 EPtot = -396067.3229 BOND = 1413.0281 ANGLE = 3761.4025 DIHED = 5377.0055 1-4 NB = 1790.9419 1-4 EEL = 24371.9106 VDWAALS = 52269.4390 EELEC = -485051.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 379591.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -317998.9483 EKtot = 78478.0721 EPtot = -396477.0204 BOND = 1435.8812 ANGLE = 3674.0266 DIHED = 5373.2536 1-4 NB = 1792.4728 1-4 EEL = 24346.7814 VDWAALS = 52814.8555 EELEC = -485914.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 379592.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -317999.8416 EKtot = 78400.3342 EPtot = -396400.1758 BOND = 1392.6862 ANGLE = 3718.5952 DIHED = 5369.5855 1-4 NB = 1800.1888 1-4 EEL = 24372.4184 VDWAALS = 52619.4847 EELEC = -485673.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 379593.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317996.5469 EKtot = 77970.7194 EPtot = -395967.2663 BOND = 1393.0428 ANGLE = 3773.0559 DIHED = 5388.0740 1-4 NB = 1771.1669 1-4 EEL = 24274.4492 VDWAALS = 52668.4746 EELEC = -485235.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 379594.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -317997.7139 EKtot = 77823.9832 EPtot = -395821.6971 BOND = 1431.8734 ANGLE = 3643.2708 DIHED = 5446.4149 1-4 NB = 1828.0333 1-4 EEL = 24400.7122 VDWAALS = 52472.5928 EELEC = -485044.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 379595.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -317999.2101 EKtot = 78483.1416 EPtot = -396482.3517 BOND = 1418.9109 ANGLE = 3718.6656 DIHED = 5455.9625 1-4 NB = 1814.8101 1-4 EEL = 24405.1506 VDWAALS = 52639.0724 EELEC = -485934.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 379596.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -317998.5211 EKtot = 77864.7255 EPtot = -395863.2465 BOND = 1425.6406 ANGLE = 3718.3169 DIHED = 5415.7738 1-4 NB = 1763.2940 1-4 EEL = 24352.4583 VDWAALS = 51778.2990 EELEC = -484317.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 379597.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317998.7140 EKtot = 78213.7827 EPtot = -396212.4967 BOND = 1363.7498 ANGLE = 3697.4333 DIHED = 5412.5886 1-4 NB = 1780.7659 1-4 EEL = 24408.4709 VDWAALS = 52217.2770 EELEC = -485092.7823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 379598.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317999.4128 EKtot = 78236.4798 EPtot = -396235.8927 BOND = 1389.0391 ANGLE = 3700.9332 DIHED = 5433.7080 1-4 NB = 1779.2125 1-4 EEL = 24370.3931 VDWAALS = 52623.6847 EELEC = -485532.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 379599.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317999.2403 EKtot = 78387.7748 EPtot = -396387.0151 BOND = 1390.1920 ANGLE = 3748.2053 DIHED = 5415.9919 1-4 NB = 1797.5142 1-4 EEL = 24388.4363 VDWAALS = 52374.6718 EELEC = -485502.0266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 379600.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -317996.8897 EKtot = 78001.7593 EPtot = -395998.6490 BOND = 1408.0641 ANGLE = 3698.8509 DIHED = 5360.7793 1-4 NB = 1810.6846 1-4 EEL = 24415.7633 VDWAALS = 52796.7791 EELEC = -485489.5704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 379601.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -317998.7164 EKtot = 78448.6464 EPtot = -396447.3627 BOND = 1370.9802 ANGLE = 3663.7978 DIHED = 5423.6731 1-4 NB = 1790.9002 1-4 EEL = 24373.5870 VDWAALS = 52498.7513 EELEC = -485569.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 379602.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317998.4166 EKtot = 78292.6322 EPtot = -396291.0488 BOND = 1394.5863 ANGLE = 3697.2147 DIHED = 5460.6007 1-4 NB = 1813.9548 1-4 EEL = 24343.7249 VDWAALS = 52056.4282 EELEC = -485057.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 379603.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -317997.7304 EKtot = 78265.7829 EPtot = -396263.5133 BOND = 1395.4899 ANGLE = 3748.3744 DIHED = 5420.0862 1-4 NB = 1800.5367 1-4 EEL = 24383.9794 VDWAALS = 52431.2951 EELEC = -485443.2748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 379604.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317999.4886 EKtot = 78216.7350 EPtot = -396216.2237 BOND = 1393.3417 ANGLE = 3653.8795 DIHED = 5436.6871 1-4 NB = 1826.1257 1-4 EEL = 24428.4482 VDWAALS = 52477.5070 EELEC = -485432.2129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 379605.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317998.0263 EKtot = 78154.9470 EPtot = -396152.9733 BOND = 1421.6411 ANGLE = 3717.4374 DIHED = 5367.2440 1-4 NB = 1814.6850 1-4 EEL = 24383.7720 VDWAALS = 52140.1971 EELEC = -484997.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6623E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 379606.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317998.2437 EKtot = 77969.8611 EPtot = -395968.1047 BOND = 1414.4007 ANGLE = 3598.7824 DIHED = 5422.1901 1-4 NB = 1784.1486 1-4 EEL = 24405.3345 VDWAALS = 52862.5731 EELEC = -485455.5342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 379607.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317997.4096 EKtot = 78087.0518 EPtot = -396084.4614 BOND = 1377.4772 ANGLE = 3627.8273 DIHED = 5451.0069 1-4 NB = 1811.7690 1-4 EEL = 24355.8835 VDWAALS = 52238.8532 EELEC = -484947.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 379608.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -317998.6879 EKtot = 78359.6556 EPtot = -396358.3435 BOND = 1425.9303 ANGLE = 3629.6019 DIHED = 5420.5006 1-4 NB = 1789.5737 1-4 EEL = 24344.6371 VDWAALS = 52445.4048 EELEC = -485413.9920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 379609.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -317999.2163 EKtot = 78241.8257 EPtot = -396241.0421 BOND = 1375.1936 ANGLE = 3670.4206 DIHED = 5426.3512 1-4 NB = 1796.1186 1-4 EEL = 24389.7672 VDWAALS = 52310.6640 EELEC = -485209.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 379610.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317997.2708 EKtot = 77991.4880 EPtot = -395988.7588 BOND = 1412.9549 ANGLE = 3687.0895 DIHED = 5445.7961 1-4 NB = 1816.3666 1-4 EEL = 24342.5249 VDWAALS = 52499.9340 EELEC = -485193.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 379611.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317998.2376 EKtot = 78134.4085 EPtot = -396132.6461 BOND = 1362.1787 ANGLE = 3673.7575 DIHED = 5410.1070 1-4 NB = 1787.6032 1-4 EEL = 24442.2876 VDWAALS = 52709.1204 EELEC = -485517.7005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 379612.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317998.8832 EKtot = 78165.5701 EPtot = -396164.4533 BOND = 1388.1638 ANGLE = 3723.4608 DIHED = 5421.4970 1-4 NB = 1799.8959 1-4 EEL = 24321.1723 VDWAALS = 52331.8459 EELEC = -485150.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 379613.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317999.9845 EKtot = 78211.2760 EPtot = -396211.2605 BOND = 1402.4431 ANGLE = 3669.5239 DIHED = 5414.1530 1-4 NB = 1781.4891 1-4 EEL = 24319.1814 VDWAALS = 52279.1226 EELEC = -485077.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 379614.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -317998.0770 EKtot = 77892.6745 EPtot = -395890.7516 BOND = 1419.0175 ANGLE = 3709.1874 DIHED = 5412.2059 1-4 NB = 1784.0019 1-4 EEL = 24318.2865 VDWAALS = 51953.1071 EELEC = -484486.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 379615.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317997.6631 EKtot = 78238.9632 EPtot = -396236.6263 BOND = 1378.3814 ANGLE = 3663.3048 DIHED = 5401.1399 1-4 NB = 1829.0209 1-4 EEL = 24399.9284 VDWAALS = 52713.7559 EELEC = -485622.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 379616.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317998.2289 EKtot = 78152.8070 EPtot = -396151.0359 BOND = 1414.8213 ANGLE = 3714.6229 DIHED = 5347.0603 1-4 NB = 1806.7945 1-4 EEL = 24345.4910 VDWAALS = 52473.4393 EELEC = -485253.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 379617.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.3512 EKtot = 78234.4011 EPtot = -396231.7523 BOND = 1417.9598 ANGLE = 3735.2894 DIHED = 5380.1402 1-4 NB = 1773.6108 1-4 EEL = 24403.7278 VDWAALS = 52394.1019 EELEC = -485336.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 379618.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -317998.7357 EKtot = 78240.1852 EPtot = -396238.9209 BOND = 1347.5791 ANGLE = 3714.7330 DIHED = 5388.9772 1-4 NB = 1803.3909 1-4 EEL = 24409.5356 VDWAALS = 51990.0001 EELEC = -484893.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 379619.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317999.3131 EKtot = 78249.3313 EPtot = -396248.6444 BOND = 1382.2098 ANGLE = 3722.8300 DIHED = 5400.7211 1-4 NB = 1806.8321 1-4 EEL = 24344.5672 VDWAALS = 52456.7621 EELEC = -485362.5669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 379620.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -317998.0551 EKtot = 78316.6513 EPtot = -396314.7064 BOND = 1453.3692 ANGLE = 3703.2600 DIHED = 5399.0404 1-4 NB = 1821.2757 1-4 EEL = 24344.3969 VDWAALS = 52398.3821 EELEC = -485434.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 379621.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317997.2578 EKtot = 78061.8423 EPtot = -396059.1001 BOND = 1379.1199 ANGLE = 3848.3905 DIHED = 5404.5719 1-4 NB = 1772.4633 1-4 EEL = 24307.5308 VDWAALS = 52158.8497 EELEC = -484930.0262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 379622.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317997.9459 EKtot = 77939.4504 EPtot = -395937.3963 BOND = 1433.4845 ANGLE = 3732.5410 DIHED = 5423.9260 1-4 NB = 1811.6240 1-4 EEL = 24385.5432 VDWAALS = 52183.6540 EELEC = -484908.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 379623.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317997.9972 EKtot = 78164.0644 EPtot = -396162.0616 BOND = 1381.7928 ANGLE = 3750.0153 DIHED = 5430.8008 1-4 NB = 1794.8716 1-4 EEL = 24322.4904 VDWAALS = 52297.2334 EELEC = -485139.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 379624.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -317999.1136 EKtot = 78009.3899 EPtot = -396008.5035 BOND = 1430.9525 ANGLE = 3694.2784 DIHED = 5402.3853 1-4 NB = 1811.1848 1-4 EEL = 24336.5129 VDWAALS = 52552.8460 EELEC = -485236.6633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 379625.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -317997.7779 EKtot = 77844.5602 EPtot = -395842.3381 BOND = 1378.9748 ANGLE = 3743.8428 DIHED = 5407.9636 1-4 NB = 1786.7575 1-4 EEL = 24369.5898 VDWAALS = 52236.4355 EELEC = -484765.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 379626.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -317999.4864 EKtot = 77983.0990 EPtot = -395982.5854 BOND = 1410.8210 ANGLE = 3625.1838 DIHED = 5384.2808 1-4 NB = 1801.9329 1-4 EEL = 24426.0839 VDWAALS = 52519.8979 EELEC = -485150.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 379627.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -317996.6451 EKtot = 78244.5778 EPtot = -396241.2229 BOND = 1384.0473 ANGLE = 3780.5635 DIHED = 5449.3156 1-4 NB = 1813.1500 1-4 EEL = 24392.1234 VDWAALS = 52219.7582 EELEC = -485280.1808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8936E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 379628.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317997.8365 EKtot = 78054.2799 EPtot = -396052.1164 BOND = 1381.7839 ANGLE = 3700.9188 DIHED = 5440.1934 1-4 NB = 1811.8717 1-4 EEL = 24406.8409 VDWAALS = 52622.7824 EELEC = -485416.5075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 379629.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -317999.7057 EKtot = 78295.5222 EPtot = -396295.2279 BOND = 1414.5753 ANGLE = 3756.9298 DIHED = 5429.1165 1-4 NB = 1770.4857 1-4 EEL = 24390.2192 VDWAALS = 51872.1226 EELEC = -484928.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 379630.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317999.4022 EKtot = 78080.1324 EPtot = -396079.5345 BOND = 1423.3301 ANGLE = 3735.0267 DIHED = 5421.5807 1-4 NB = 1791.0706 1-4 EEL = 24370.9383 VDWAALS = 52368.8448 EELEC = -485190.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 379631.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317998.4416 EKtot = 78045.5208 EPtot = -396043.9624 BOND = 1390.6889 ANGLE = 3750.1096 DIHED = 5459.7981 1-4 NB = 1797.1223 1-4 EEL = 24297.6122 VDWAALS = 53099.9269 EELEC = -485839.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 379632.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -317998.9280 EKtot = 78314.9189 EPtot = -396313.8470 BOND = 1369.7315 ANGLE = 3744.6587 DIHED = 5369.4358 1-4 NB = 1814.1322 1-4 EEL = 24391.1879 VDWAALS = 52034.5345 EELEC = -485037.5276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 379633.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317996.6359 EKtot = 78221.3387 EPtot = -396217.9746 BOND = 1443.2259 ANGLE = 3669.8920 DIHED = 5410.3520 1-4 NB = 1792.2472 1-4 EEL = 24413.5923 VDWAALS = 52207.3984 EELEC = -485154.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 379634.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -317997.7927 EKtot = 78211.1618 EPtot = -396208.9545 BOND = 1369.6532 ANGLE = 3679.4823 DIHED = 5393.9320 1-4 NB = 1801.7089 1-4 EEL = 24356.7745 VDWAALS = 52249.5924 EELEC = -485060.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 379635.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317998.6147 EKtot = 78165.1437 EPtot = -396163.7584 BOND = 1344.8413 ANGLE = 3765.2476 DIHED = 5395.3192 1-4 NB = 1793.7767 1-4 EEL = 24358.8257 VDWAALS = 52446.7323 EELEC = -485268.5012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 379636.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318000.0193 EKtot = 78443.8188 EPtot = -396443.8382 BOND = 1387.7689 ANGLE = 3762.9149 DIHED = 5429.7011 1-4 NB = 1784.2949 1-4 EEL = 24354.1401 VDWAALS = 52840.1951 EELEC = -486002.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 379637.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317998.6879 EKtot = 78006.5542 EPtot = -396005.2421 BOND = 1376.4476 ANGLE = 3743.3156 DIHED = 5376.0690 1-4 NB = 1783.9886 1-4 EEL = 24325.6281 VDWAALS = 52000.9611 EELEC = -484611.6522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 379638.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -317998.4283 EKtot = 78178.8038 EPtot = -396177.2320 BOND = 1433.3133 ANGLE = 3687.5632 DIHED = 5446.4865 1-4 NB = 1774.0786 1-4 EEL = 24296.8299 VDWAALS = 52400.4567 EELEC = -485215.9603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 379639.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -317999.4882 EKtot = 78133.7282 EPtot = -396133.2164 BOND = 1378.4389 ANGLE = 3719.4430 DIHED = 5400.9542 1-4 NB = 1804.8806 1-4 EEL = 24345.2809 VDWAALS = 52705.1562 EELEC = -485487.3703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 379640.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317998.2707 EKtot = 78090.2030 EPtot = -396088.4737 BOND = 1410.6300 ANGLE = 3705.3807 DIHED = 5378.1230 1-4 NB = 1799.6310 1-4 EEL = 24379.9058 VDWAALS = 52091.0702 EELEC = -484853.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 379641.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -317998.2153 EKtot = 77884.7890 EPtot = -395883.0043 BOND = 1437.8458 ANGLE = 3680.3520 DIHED = 5413.9850 1-4 NB = 1788.3000 1-4 EEL = 24369.9658 VDWAALS = 52562.1898 EELEC = -485135.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 379642.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317996.8101 EKtot = 78006.4411 EPtot = -396003.2512 BOND = 1450.0175 ANGLE = 3716.5459 DIHED = 5412.9510 1-4 NB = 1783.6752 1-4 EEL = 24360.5959 VDWAALS = 52024.2358 EELEC = -484751.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 379643.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317998.9470 EKtot = 78267.6308 EPtot = -396266.5779 BOND = 1399.3075 ANGLE = 3628.8538 DIHED = 5381.3953 1-4 NB = 1827.0059 1-4 EEL = 24390.4478 VDWAALS = 52859.6007 EELEC = -485753.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5347E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 379644.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -317998.5808 EKtot = 78082.5673 EPtot = -396081.1481 BOND = 1432.8919 ANGLE = 3736.1019 DIHED = 5369.0322 1-4 NB = 1802.2390 1-4 EEL = 24360.7734 VDWAALS = 52096.7615 EELEC = -484878.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 379645.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317998.5410 EKtot = 78096.1941 EPtot = -396094.7350 BOND = 1450.6716 ANGLE = 3734.5517 DIHED = 5419.1239 1-4 NB = 1777.2117 1-4 EEL = 24350.0627 VDWAALS = 51940.9877 EELEC = -484767.3444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 379646.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -317998.0629 EKtot = 78345.6438 EPtot = -396343.7067 BOND = 1410.6982 ANGLE = 3707.7478 DIHED = 5373.7396 1-4 NB = 1773.2021 1-4 EEL = 24303.0387 VDWAALS = 52244.5123 EELEC = -485156.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 379647.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -317998.0753 EKtot = 78020.8242 EPtot = -396018.8995 BOND = 1390.7091 ANGLE = 3724.5721 DIHED = 5398.8545 1-4 NB = 1798.3798 1-4 EEL = 24375.2109 VDWAALS = 52309.0021 EELEC = -485015.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 379648.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -317998.8780 EKtot = 77935.7992 EPtot = -395934.6772 BOND = 1363.8810 ANGLE = 3746.9066 DIHED = 5372.3085 1-4 NB = 1797.5734 1-4 EEL = 24337.5383 VDWAALS = 52578.6387 EELEC = -485131.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 379649.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317998.1707 EKtot = 78214.7638 EPtot = -396212.9344 BOND = 1376.0373 ANGLE = 3769.6185 DIHED = 5390.1990 1-4 NB = 1776.9803 1-4 EEL = 24382.4350 VDWAALS = 52288.9092 EELEC = -485197.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 379650.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -317998.5881 EKtot = 78249.8421 EPtot = -396248.4303 BOND = 1390.4015 ANGLE = 3723.3765 DIHED = 5375.3681 1-4 NB = 1787.5473 1-4 EEL = 24297.9812 VDWAALS = 52433.3150 EELEC = -485256.4199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 379651.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317999.2808 EKtot = 78122.6599 EPtot = -396121.9407 BOND = 1427.8386 ANGLE = 3668.6380 DIHED = 5370.3559 1-4 NB = 1759.4488 1-4 EEL = 24329.2360 VDWAALS = 52038.6516 EELEC = -484716.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 379652.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -317997.8846 EKtot = 78322.9337 EPtot = -396320.8184 BOND = 1407.6633 ANGLE = 3705.2527 DIHED = 5385.2545 1-4 NB = 1790.6486 1-4 EEL = 24320.5303 VDWAALS = 52473.0722 EELEC = -485403.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 379653.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -317998.6256 EKtot = 78027.2516 EPtot = -396025.8772 BOND = 1447.5400 ANGLE = 3755.9598 DIHED = 5465.7009 1-4 NB = 1789.5284 1-4 EEL = 24314.2318 VDWAALS = 52523.2452 EELEC = -485322.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 379654.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317996.8460 EKtot = 78089.8104 EPtot = -396086.6565 BOND = 1405.0551 ANGLE = 3762.5862 DIHED = 5407.0873 1-4 NB = 1814.0785 1-4 EEL = 24335.9793 VDWAALS = 52328.3845 EELEC = -485139.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 379655.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317998.1058 EKtot = 78194.9492 EPtot = -396193.0550 BOND = 1455.6416 ANGLE = 3700.9709 DIHED = 5410.9884 1-4 NB = 1757.3844 1-4 EEL = 24339.7740 VDWAALS = 52407.8804 EELEC = -485265.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 379656.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -317997.7300 EKtot = 78088.5199 EPtot = -396086.2500 BOND = 1408.1467 ANGLE = 3759.1949 DIHED = 5381.1213 1-4 NB = 1808.2820 1-4 EEL = 24311.2781 VDWAALS = 52258.7748 EELEC = -485013.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 379657.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317998.4602 EKtot = 78072.2636 EPtot = -396070.7238 BOND = 1369.7556 ANGLE = 3742.4327 DIHED = 5368.0216 1-4 NB = 1811.7080 1-4 EEL = 24366.6087 VDWAALS = 52298.0538 EELEC = -485027.3041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 379658.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -317997.7622 EKtot = 78435.5865 EPtot = -396433.3487 BOND = 1389.4353 ANGLE = 3704.7718 DIHED = 5408.8525 1-4 NB = 1797.5211 1-4 EEL = 24328.6943 VDWAALS = 52667.8483 EELEC = -485730.4720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 379659.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -317998.6804 EKtot = 78395.4960 EPtot = -396394.1763 BOND = 1417.6599 ANGLE = 3687.0055 DIHED = 5390.4146 1-4 NB = 1817.3842 1-4 EEL = 24331.8713 VDWAALS = 52307.4283 EELEC = -485345.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 379660.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -317996.5980 EKtot = 78231.8243 EPtot = -396228.4223 BOND = 1405.8200 ANGLE = 3669.4416 DIHED = 5428.3557 1-4 NB = 1784.2596 1-4 EEL = 24354.3294 VDWAALS = 52865.8030 EELEC = -485736.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 379661.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317995.8290 EKtot = 78034.5841 EPtot = -396030.4130 BOND = 1399.0301 ANGLE = 3701.9846 DIHED = 5414.2977 1-4 NB = 1796.6717 1-4 EEL = 24367.5685 VDWAALS = 52918.0033 EELEC = -485627.9689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 379662.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -317997.3441 EKtot = 78140.3988 EPtot = -396137.7429 BOND = 1354.6965 ANGLE = 3713.0350 DIHED = 5390.2495 1-4 NB = 1777.1191 1-4 EEL = 24355.5385 VDWAALS = 52183.1416 EELEC = -484911.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 379663.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -317997.8287 EKtot = 77985.7483 EPtot = -395983.5770 BOND = 1389.9364 ANGLE = 3722.0234 DIHED = 5387.0731 1-4 NB = 1817.3919 1-4 EEL = 24398.4484 VDWAALS = 52509.2330 EELEC = -485207.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 379664.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -317997.9829 EKtot = 78138.1480 EPtot = -396136.1309 BOND = 1386.6910 ANGLE = 3697.5536 DIHED = 5393.3697 1-4 NB = 1795.1864 1-4 EEL = 24335.0078 VDWAALS = 52295.9876 EELEC = -485039.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 379665.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -317996.6546 EKtot = 77913.7217 EPtot = -395910.3763 BOND = 1400.8914 ANGLE = 3685.0221 DIHED = 5398.2857 1-4 NB = 1785.4889 1-4 EEL = 24291.0489 VDWAALS = 52009.5218 EELEC = -484480.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 379666.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -317997.7682 EKtot = 78454.0304 EPtot = -396451.7986 BOND = 1388.6511 ANGLE = 3653.3186 DIHED = 5418.6198 1-4 NB = 1795.3490 1-4 EEL = 24377.7356 VDWAALS = 52476.6929 EELEC = -485562.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 379667.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317997.5160 EKtot = 78062.5647 EPtot = -396060.0807 BOND = 1370.1839 ANGLE = 3739.1621 DIHED = 5407.2960 1-4 NB = 1784.3094 1-4 EEL = 24365.7316 VDWAALS = 52735.1126 EELEC = -485461.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 379668.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -317997.3124 EKtot = 78097.1203 EPtot = -396094.4327 BOND = 1387.1319 ANGLE = 3707.6626 DIHED = 5425.9244 1-4 NB = 1818.4563 1-4 EEL = 24337.2285 VDWAALS = 52478.2700 EELEC = -485249.1065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 379669.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317998.0900 EKtot = 78076.2308 EPtot = -396074.3209 BOND = 1402.5480 ANGLE = 3613.0015 DIHED = 5421.0405 1-4 NB = 1809.2220 1-4 EEL = 24327.2827 VDWAALS = 52720.2311 EELEC = -485367.6468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 379670.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -317997.8418 EKtot = 78025.2643 EPtot = -396023.1061 BOND = 1388.2226 ANGLE = 3614.7021 DIHED = 5406.7637 1-4 NB = 1801.6920 1-4 EEL = 24350.8670 VDWAALS = 52343.4757 EELEC = -484928.8292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6340E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 379671.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317996.5373 EKtot = 78014.6879 EPtot = -396011.2253 BOND = 1428.6540 ANGLE = 3662.5842 DIHED = 5427.8226 1-4 NB = 1780.7820 1-4 EEL = 24339.2846 VDWAALS = 52493.6038 EELEC = -485143.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 379672.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -317996.5172 EKtot = 77953.3326 EPtot = -395949.8498 BOND = 1388.3098 ANGLE = 3676.6885 DIHED = 5411.7791 1-4 NB = 1798.7161 1-4 EEL = 24299.8760 VDWAALS = 52223.0618 EELEC = -484748.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 379673.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317999.5205 EKtot = 78235.6456 EPtot = -396235.1660 BOND = 1420.5558 ANGLE = 3624.2140 DIHED = 5376.3225 1-4 NB = 1771.6641 1-4 EEL = 24378.7246 VDWAALS = 51997.1366 EELEC = -484803.7837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 379674.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317998.0565 EKtot = 78076.0230 EPtot = -396074.0795 BOND = 1415.2382 ANGLE = 3706.5485 DIHED = 5457.4296 1-4 NB = 1775.9873 1-4 EEL = 24324.0009 VDWAALS = 52009.5773 EELEC = -484762.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 379675.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -317996.8171 EKtot = 77968.9879 EPtot = -395965.8050 BOND = 1404.0161 ANGLE = 3666.3566 DIHED = 5426.9454 1-4 NB = 1772.6646 1-4 EEL = 24291.2652 VDWAALS = 52883.8222 EELEC = -485410.8750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 379676.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -317996.8125 EKtot = 78170.6929 EPtot = -396167.5054 BOND = 1339.1712 ANGLE = 3675.6457 DIHED = 5388.5297 1-4 NB = 1802.3877 1-4 EEL = 24391.7422 VDWAALS = 52631.2834 EELEC = -485396.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 379677.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -317995.0999 EKtot = 77959.6240 EPtot = -395954.7239 BOND = 1392.2735 ANGLE = 3700.0822 DIHED = 5430.7319 1-4 NB = 1787.5065 1-4 EEL = 24371.7511 VDWAALS = 52273.5113 EELEC = -484910.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 379678.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -317997.5995 EKtot = 78008.4882 EPtot = -396006.0877 BOND = 1400.1977 ANGLE = 3648.5463 DIHED = 5389.9802 1-4 NB = 1794.8843 1-4 EEL = 24390.4125 VDWAALS = 52176.5991 EELEC = -484806.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 379679.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -317997.9202 EKtot = 78054.3543 EPtot = -396052.2745 BOND = 1393.0357 ANGLE = 3685.3287 DIHED = 5376.5177 1-4 NB = 1786.8633 1-4 EEL = 24329.0617 VDWAALS = 52367.0497 EELEC = -484990.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 379680.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -317998.1472 EKtot = 78339.3016 EPtot = -396337.4488 BOND = 1352.0303 ANGLE = 3712.7470 DIHED = 5370.2581 1-4 NB = 1802.4408 1-4 EEL = 24372.6587 VDWAALS = 52823.3452 EELEC = -485770.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 379681.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -317996.9957 EKtot = 78100.3952 EPtot = -396097.3909 BOND = 1393.5321 ANGLE = 3722.0165 DIHED = 5445.4511 1-4 NB = 1782.2187 1-4 EEL = 24321.2574 VDWAALS = 52815.8264 EELEC = -485577.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 379682.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317997.7875 EKtot = 78129.0163 EPtot = -396126.8037 BOND = 1402.4666 ANGLE = 3695.7961 DIHED = 5414.1942 1-4 NB = 1783.2197 1-4 EEL = 24348.8306 VDWAALS = 52747.8131 EELEC = -485519.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 379683.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317998.0475 EKtot = 78253.4395 EPtot = -396251.4871 BOND = 1333.0188 ANGLE = 3759.0471 DIHED = 5360.8783 1-4 NB = 1788.0631 1-4 EEL = 24349.7684 VDWAALS = 52708.5332 EELEC = -485550.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 379684.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -317997.3344 EKtot = 78235.3845 EPtot = -396232.7188 BOND = 1366.6936 ANGLE = 3686.5643 DIHED = 5415.8738 1-4 NB = 1799.8485 1-4 EEL = 24437.1220 VDWAALS = 52556.1812 EELEC = -485495.0021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 379685.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317998.5842 EKtot = 78252.4671 EPtot = -396251.0512 BOND = 1355.7264 ANGLE = 3635.1040 DIHED = 5372.4818 1-4 NB = 1798.9856 1-4 EEL = 24391.6005 VDWAALS = 52415.8730 EELEC = -485220.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 379686.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318000.0999 EKtot = 77956.2584 EPtot = -395956.3583 BOND = 1344.0531 ANGLE = 3682.3166 DIHED = 5398.1027 1-4 NB = 1809.2244 1-4 EEL = 24415.1332 VDWAALS = 52454.8069 EELEC = -485059.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 379687.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -317998.5887 EKtot = 78076.8146 EPtot = -396075.4033 BOND = 1431.6301 ANGLE = 3676.1187 DIHED = 5392.4930 1-4 NB = 1774.1258 1-4 EEL = 24340.8294 VDWAALS = 51716.1761 EELEC = -484406.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 379688.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -317999.4680 EKtot = 78164.7020 EPtot = -396164.1700 BOND = 1376.3041 ANGLE = 3704.9502 DIHED = 5410.9791 1-4 NB = 1792.5519 1-4 EEL = 24374.2556 VDWAALS = 52210.0988 EELEC = -485033.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 379689.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317998.4752 EKtot = 78235.7055 EPtot = -396234.1806 BOND = 1351.7535 ANGLE = 3719.8158 DIHED = 5398.9531 1-4 NB = 1821.0289 1-4 EEL = 24304.4281 VDWAALS = 52472.1861 EELEC = -485302.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 379690.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -317998.8627 EKtot = 78555.3625 EPtot = -396554.2252 BOND = 1400.3371 ANGLE = 3662.4889 DIHED = 5388.0888 1-4 NB = 1802.9701 1-4 EEL = 24404.1351 VDWAALS = 52695.4419 EELEC = -485907.6872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 379691.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -317998.5810 EKtot = 78213.2734 EPtot = -396211.8544 BOND = 1443.1717 ANGLE = 3668.6225 DIHED = 5381.3107 1-4 NB = 1783.2281 1-4 EEL = 24339.0681 VDWAALS = 52571.8011 EELEC = -485399.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 379692.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -317998.1712 EKtot = 78397.4306 EPtot = -396395.6018 BOND = 1366.9946 ANGLE = 3714.0156 DIHED = 5392.8605 1-4 NB = 1784.7182 1-4 EEL = 24343.4855 VDWAALS = 52227.8052 EELEC = -485225.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 379693.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -317999.3880 EKtot = 78059.9852 EPtot = -396059.3732 BOND = 1448.7039 ANGLE = 3683.9576 DIHED = 5382.8008 1-4 NB = 1762.9311 1-4 EEL = 24327.8549 VDWAALS = 52220.0211 EELEC = -484885.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 379694.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -317997.2785 EKtot = 77864.2249 EPtot = -395861.5034 BOND = 1385.5406 ANGLE = 3802.7449 DIHED = 5399.1058 1-4 NB = 1794.0799 1-4 EEL = 24273.4199 VDWAALS = 52312.9540 EELEC = -484829.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 379695.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317998.4106 EKtot = 78016.7131 EPtot = -396015.1238 BOND = 1449.4505 ANGLE = 3759.6567 DIHED = 5396.6164 1-4 NB = 1801.3760 1-4 EEL = 24289.0663 VDWAALS = 52216.1999 EELEC = -484927.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 379696.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -317998.7582 EKtot = 78252.2181 EPtot = -396250.9764 BOND = 1437.3663 ANGLE = 3672.5764 DIHED = 5377.9694 1-4 NB = 1785.7377 1-4 EEL = 24274.9175 VDWAALS = 51941.7611 EELEC = -484741.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 379697.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -317998.0782 EKtot = 78123.3316 EPtot = -396121.4099 BOND = 1394.5332 ANGLE = 3721.0164 DIHED = 5362.1677 1-4 NB = 1811.5983 1-4 EEL = 24295.9036 VDWAALS = 52458.2039 EELEC = -485164.8330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 379698.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -317999.0947 EKtot = 78341.0635 EPtot = -396340.1582 BOND = 1365.1594 ANGLE = 3699.3957 DIHED = 5423.2713 1-4 NB = 1781.2494 1-4 EEL = 24336.4592 VDWAALS = 52141.5900 EELEC = -485087.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 379699.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -317998.3530 EKtot = 77955.9418 EPtot = -395954.2948 BOND = 1361.3777 ANGLE = 3749.7546 DIHED = 5389.3739 1-4 NB = 1801.5961 1-4 EEL = 24333.0374 VDWAALS = 52565.4182 EELEC = -485154.8527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 379700.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -317998.2057 EKtot = 77769.3474 EPtot = -395767.5531 BOND = 1413.4503 ANGLE = 3650.5624 DIHED = 5354.6291 1-4 NB = 1785.1143 1-4 EEL = 24302.2079 VDWAALS = 52708.1305 EELEC = -484981.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 379701.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317998.7720 EKtot = 78030.7596 EPtot = -396029.5317 BOND = 1416.8627 ANGLE = 3684.8875 DIHED = 5398.5366 1-4 NB = 1784.1489 1-4 EEL = 24317.3403 VDWAALS = 52584.5544 EELEC = -485215.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 379702.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317998.4636 EKtot = 78237.0662 EPtot = -396235.5299 BOND = 1418.2620 ANGLE = 3686.2243 DIHED = 5381.9739 1-4 NB = 1768.7864 1-4 EEL = 24347.9322 VDWAALS = 52865.2999 EELEC = -485704.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 379703.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -317997.0866 EKtot = 77998.5771 EPtot = -395995.6637 BOND = 1415.1833 ANGLE = 3703.3207 DIHED = 5402.8581 1-4 NB = 1830.6304 1-4 EEL = 24376.2579 VDWAALS = 52307.0745 EELEC = -485030.9886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 379704.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -317998.8804 EKtot = 77967.6177 EPtot = -395966.4981 BOND = 1340.1933 ANGLE = 3736.8037 DIHED = 5360.4798 1-4 NB = 1792.2424 1-4 EEL = 24350.9846 VDWAALS = 52490.7068 EELEC = -485037.9088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9124E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 379705.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317998.7797 EKtot = 78064.0972 EPtot = -396062.8768 BOND = 1375.0031 ANGLE = 3653.8307 DIHED = 5403.9267 1-4 NB = 1797.3458 1-4 EEL = 24335.3873 VDWAALS = 52322.8145 EELEC = -484951.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 379706.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317998.6005 EKtot = 78086.3945 EPtot = -396084.9950 BOND = 1427.0684 ANGLE = 3765.9662 DIHED = 5356.8492 1-4 NB = 1796.5832 1-4 EEL = 24323.6640 VDWAALS = 52290.6422 EELEC = -485045.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 379707.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -317998.7896 EKtot = 78031.6839 EPtot = -396030.4735 BOND = 1372.1566 ANGLE = 3676.0760 DIHED = 5422.6664 1-4 NB = 1774.2583 1-4 EEL = 24295.7234 VDWAALS = 52593.2825 EELEC = -485164.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 379708.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -317998.3346 EKtot = 78167.3382 EPtot = -396165.6728 BOND = 1368.2356 ANGLE = 3706.0320 DIHED = 5436.7125 1-4 NB = 1763.9736 1-4 EEL = 24340.3651 VDWAALS = 52320.8995 EELEC = -485101.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 379709.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -317997.7896 EKtot = 78327.3020 EPtot = -396325.0915 BOND = 1474.4486 ANGLE = 3645.1832 DIHED = 5409.1644 1-4 NB = 1768.8480 1-4 EEL = 24277.9928 VDWAALS = 52595.2663 EELEC = -485495.9949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 379710.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317999.2487 EKtot = 78015.4256 EPtot = -396014.6742 BOND = 1332.0726 ANGLE = 3695.6888 DIHED = 5434.1979 1-4 NB = 1796.2504 1-4 EEL = 24329.0268 VDWAALS = 52315.5295 EELEC = -484917.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 379711.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317996.4527 EKtot = 78015.2408 EPtot = -396011.6935 BOND = 1421.8541 ANGLE = 3683.4631 DIHED = 5457.7004 1-4 NB = 1788.3857 1-4 EEL = 24335.1182 VDWAALS = 52263.3239 EELEC = -484961.5389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 379712.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -317997.2050 EKtot = 78289.2772 EPtot = -396286.4821 BOND = 1365.2017 ANGLE = 3748.9997 DIHED = 5427.0065 1-4 NB = 1813.5070 1-4 EEL = 24377.3805 VDWAALS = 53189.6985 EELEC = -486208.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 379713.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -317998.9843 EKtot = 78524.9507 EPtot = -396523.9350 BOND = 1367.6961 ANGLE = 3765.9133 DIHED = 5432.3450 1-4 NB = 1766.8794 1-4 EEL = 24364.0893 VDWAALS = 52159.4717 EELEC = -485380.3299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 379714.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317996.9019 EKtot = 78029.3998 EPtot = -396026.3017 BOND = 1390.8336 ANGLE = 3700.5634 DIHED = 5404.3657 1-4 NB = 1826.7024 1-4 EEL = 24404.6692 VDWAALS = 52364.1522 EELEC = -485117.5882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 379715.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317999.5579 EKtot = 78158.6418 EPtot = -396158.1997 BOND = 1355.5129 ANGLE = 3695.3155 DIHED = 5443.6047 1-4 NB = 1837.7001 1-4 EEL = 24388.4524 VDWAALS = 52113.2909 EELEC = -484992.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 379716.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -317999.7206 EKtot = 78387.4382 EPtot = -396387.1587 BOND = 1326.4016 ANGLE = 3705.9007 DIHED = 5420.1305 1-4 NB = 1790.8670 1-4 EEL = 24292.0017 VDWAALS = 52334.2623 EELEC = -485256.7225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 379717.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -317996.5394 EKtot = 78184.0424 EPtot = -396180.5818 BOND = 1393.5962 ANGLE = 3736.1161 DIHED = 5400.1041 1-4 NB = 1776.1698 1-4 EEL = 24298.5970 VDWAALS = 52613.0393 EELEC = -485398.2044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 379718.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -317998.8185 EKtot = 78200.2460 EPtot = -396199.0644 BOND = 1375.3309 ANGLE = 3701.7517 DIHED = 5394.4809 1-4 NB = 1786.5556 1-4 EEL = 24384.9910 VDWAALS = 52518.2403 EELEC = -485360.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 379719.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -317997.9112 EKtot = 78215.5367 EPtot = -396213.4479 BOND = 1343.8688 ANGLE = 3733.3734 DIHED = 5406.5351 1-4 NB = 1801.3609 1-4 EEL = 24296.5296 VDWAALS = 52391.5201 EELEC = -485186.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 379720.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -317998.4891 EKtot = 78267.6059 EPtot = -396266.0950 BOND = 1414.9917 ANGLE = 3633.5212 DIHED = 5440.2125 1-4 NB = 1783.2128 1-4 EEL = 24352.1245 VDWAALS = 52285.2056 EELEC = -485175.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 379721.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -317997.2950 EKtot = 78005.5840 EPtot = -396002.8790 BOND = 1364.0692 ANGLE = 3796.8153 DIHED = 5421.5357 1-4 NB = 1793.7429 1-4 EEL = 24250.8512 VDWAALS = 52282.8993 EELEC = -484912.7926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 379722.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -317998.4324 EKtot = 78456.7985 EPtot = -396455.2310 BOND = 1374.9469 ANGLE = 3699.3981 DIHED = 5441.7802 1-4 NB = 1792.8429 1-4 EEL = 24297.5962 VDWAALS = 53215.9657 EELEC = -486277.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 379723.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -317998.1140 EKtot = 78302.8232 EPtot = -396300.9373 BOND = 1403.1598 ANGLE = 3647.0908 DIHED = 5417.5453 1-4 NB = 1774.0192 1-4 EEL = 24330.7558 VDWAALS = 52388.9364 EELEC = -485262.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 379724.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -317998.3405 EKtot = 78071.4849 EPtot = -396069.8255 BOND = 1363.4053 ANGLE = 3623.5323 DIHED = 5382.4000 1-4 NB = 1819.6377 1-4 EEL = 24344.7116 VDWAALS = 52277.9769 EELEC = -484881.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 379725.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317998.8364 EKtot = 78225.2967 EPtot = -396224.1332 BOND = 1411.4336 ANGLE = 3671.8585 DIHED = 5415.0689 1-4 NB = 1776.1539 1-4 EEL = 24269.8390 VDWAALS = 52618.9378 EELEC = -485387.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 379726.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317999.6541 EKtot = 78275.0688 EPtot = -396274.7229 BOND = 1394.8470 ANGLE = 3674.1029 DIHED = 5385.2959 1-4 NB = 1792.7207 1-4 EEL = 24344.7647 VDWAALS = 52500.3964 EELEC = -485366.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 379727.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -317997.4129 EKtot = 78279.2506 EPtot = -396276.6635 BOND = 1416.9494 ANGLE = 3676.7585 DIHED = 5365.9192 1-4 NB = 1802.0585 1-4 EEL = 24320.1782 VDWAALS = 52952.7454 EELEC = -485811.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 379728.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -317997.5997 EKtot = 77951.8493 EPtot = -395949.4490 BOND = 1423.0641 ANGLE = 3640.3338 DIHED = 5458.8835 1-4 NB = 1801.1392 1-4 EEL = 24381.2985 VDWAALS = 52391.6735 EELEC = -485045.8416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 379729.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317997.0525 EKtot = 78154.0346 EPtot = -396151.0870 BOND = 1405.2321 ANGLE = 3725.0456 DIHED = 5413.8846 1-4 NB = 1776.9262 1-4 EEL = 24317.6345 VDWAALS = 51882.6255 EELEC = -484672.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 379730.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -317999.2152 EKtot = 78118.4249 EPtot = -396117.6401 BOND = 1370.6659 ANGLE = 3747.2168 DIHED = 5423.3016 1-4 NB = 1816.4067 1-4 EEL = 24401.3873 VDWAALS = 52488.6001 EELEC = -485365.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 379731.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -317999.3545 EKtot = 78283.6317 EPtot = -396282.9863 BOND = 1444.2400 ANGLE = 3645.2907 DIHED = 5415.6529 1-4 NB = 1822.0156 1-4 EEL = 24404.5272 VDWAALS = 52378.8713 EELEC = -485393.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 379732.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317996.9766 EKtot = 78086.4420 EPtot = -396083.4186 BOND = 1404.3766 ANGLE = 3759.2183 DIHED = 5395.4672 1-4 NB = 1816.4299 1-4 EEL = 24376.2190 VDWAALS = 52559.8601 EELEC = -485394.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 379733.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -317997.8187 EKtot = 78220.8580 EPtot = -396218.6768 BOND = 1423.1495 ANGLE = 3693.4568 DIHED = 5393.6658 1-4 NB = 1812.2385 1-4 EEL = 24350.6754 VDWAALS = 52436.8510 EELEC = -485328.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 379734.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -317998.9700 EKtot = 77929.3046 EPtot = -395928.2747 BOND = 1386.2689 ANGLE = 3650.4953 DIHED = 5456.7997 1-4 NB = 1791.5961 1-4 EEL = 24384.4440 VDWAALS = 52140.3385 EELEC = -484738.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 379735.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317997.4767 EKtot = 78046.5597 EPtot = -396044.0363 BOND = 1382.7958 ANGLE = 3676.4416 DIHED = 5442.3363 1-4 NB = 1802.6768 1-4 EEL = 24310.5396 VDWAALS = 52252.6767 EELEC = -484911.5031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 379736.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -317998.0958 EKtot = 78193.6971 EPtot = -396191.7930 BOND = 1428.8826 ANGLE = 3674.7865 DIHED = 5416.8220 1-4 NB = 1789.9813 1-4 EEL = 24381.9497 VDWAALS = 52443.9741 EELEC = -485328.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 379737.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -317997.8594 EKtot = 78255.7919 EPtot = -396253.6513 BOND = 1384.9936 ANGLE = 3712.4286 DIHED = 5394.8086 1-4 NB = 1825.0082 1-4 EEL = 24315.4548 VDWAALS = 52597.2330 EELEC = -485483.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 379738.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -317997.2281 EKtot = 78044.7381 EPtot = -396041.9662 BOND = 1388.4393 ANGLE = 3716.7667 DIHED = 5394.6856 1-4 NB = 1823.3484 1-4 EEL = 24357.7970 VDWAALS = 53078.1686 EELEC = -485801.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 379739.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -317996.7036 EKtot = 78167.3926 EPtot = -396164.0962 BOND = 1411.9072 ANGLE = 3627.4330 DIHED = 5351.8342 1-4 NB = 1784.7621 1-4 EEL = 24302.8171 VDWAALS = 52291.0364 EELEC = -484933.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 379740.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -317998.3705 EKtot = 77883.5634 EPtot = -395881.9339 BOND = 1356.6124 ANGLE = 3754.3781 DIHED = 5409.3521 1-4 NB = 1775.1096 1-4 EEL = 24314.2953 VDWAALS = 52079.4334 EELEC = -484571.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 379741.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317999.2880 EKtot = 78146.1453 EPtot = -396145.4334 BOND = 1465.7419 ANGLE = 3660.8883 DIHED = 5385.5980 1-4 NB = 1759.1446 1-4 EEL = 24367.6419 VDWAALS = 52578.5979 EELEC = -485363.0460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 379742.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -317997.7745 EKtot = 78365.3560 EPtot = -396363.1305 BOND = 1368.7195 ANGLE = 3763.0068 DIHED = 5398.8319 1-4 NB = 1795.6859 1-4 EEL = 24371.2964 VDWAALS = 52822.5763 EELEC = -485883.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 379743.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -317996.9170 EKtot = 78273.4699 EPtot = -396270.3869 BOND = 1413.9847 ANGLE = 3677.1119 DIHED = 5411.7163 1-4 NB = 1763.2969 1-4 EEL = 24320.6370 VDWAALS = 52454.7202 EELEC = -485311.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 379744.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -317996.8363 EKtot = 78015.3768 EPtot = -396012.2131 BOND = 1398.2547 ANGLE = 3666.3771 DIHED = 5421.8380 1-4 NB = 1827.4881 1-4 EEL = 24379.3063 VDWAALS = 52886.3306 EELEC = -485591.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 379745.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -317997.7112 EKtot = 78062.8119 EPtot = -396060.5231 BOND = 1400.7308 ANGLE = 3751.7803 DIHED = 5424.7224 1-4 NB = 1796.0443 1-4 EEL = 24351.8264 VDWAALS = 52270.5426 EELEC = -485056.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 379746.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -317998.6114 EKtot = 78047.3511 EPtot = -396045.9625 BOND = 1350.6719 ANGLE = 3710.0892 DIHED = 5442.6564 1-4 NB = 1805.4440 1-4 EEL = 24336.8033 VDWAALS = 52194.3459 EELEC = -484885.9732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 379747.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -317999.6210 EKtot = 78172.8226 EPtot = -396172.4436 BOND = 1399.7891 ANGLE = 3707.4042 DIHED = 5392.3436 1-4 NB = 1780.6905 1-4 EEL = 24334.4871 VDWAALS = 52384.5645 EELEC = -485171.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 379748.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317999.6079 EKtot = 78115.9848 EPtot = -396115.5928 BOND = 1397.7920 ANGLE = 3624.7418 DIHED = 5398.0878 1-4 NB = 1785.6187 1-4 EEL = 24332.1922 VDWAALS = 52309.1883 EELEC = -484963.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 379749.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -317997.8876 EKtot = 78145.2000 EPtot = -396143.0876 BOND = 1385.0762 ANGLE = 3744.8768 DIHED = 5375.4639 1-4 NB = 1753.4867 1-4 EEL = 24309.0925 VDWAALS = 52197.7992 EELEC = -484908.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 379750.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317997.8759 EKtot = 78181.9083 EPtot = -396179.7842 BOND = 1387.8209 ANGLE = 3639.1675 DIHED = 5411.6993 1-4 NB = 1767.1782 1-4 EEL = 24360.1289 VDWAALS = 51593.4839 EELEC = -484339.2629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 379751.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -317998.8036 EKtot = 78342.6797 EPtot = -396341.4833 BOND = 1378.5071 ANGLE = 3691.8882 DIHED = 5417.4214 1-4 NB = 1754.5351 1-4 EEL = 24326.6902 VDWAALS = 52450.6539 EELEC = -485361.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 379752.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -317997.6257 EKtot = 78028.4960 EPtot = -396026.1217 BOND = 1395.4145 ANGLE = 3717.5462 DIHED = 5388.5064 1-4 NB = 1787.0716 1-4 EEL = 24300.7621 VDWAALS = 53179.8515 EELEC = -485795.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 379753.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -317998.3951 EKtot = 78229.2162 EPtot = -396227.6113 BOND = 1330.9521 ANGLE = 3634.1657 DIHED = 5413.5709 1-4 NB = 1804.3860 1-4 EEL = 24456.7195 VDWAALS = 51683.2151 EELEC = -484550.6205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 379754.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -317998.6721 EKtot = 77967.0414 EPtot = -395965.7135 BOND = 1398.3827 ANGLE = 3667.9360 DIHED = 5412.3062 1-4 NB = 1786.4486 1-4 EEL = 24363.8055 VDWAALS = 52402.3112 EELEC = -484996.9038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 379755.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -317998.5279 EKtot = 78092.8332 EPtot = -396091.3611 BOND = 1358.4738 ANGLE = 3681.5818 DIHED = 5381.3038 1-4 NB = 1768.9283 1-4 EEL = 24335.0695 VDWAALS = 52151.4561 EELEC = -484768.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 379756.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -317996.7948 EKtot = 77907.5761 EPtot = -395904.3708 BOND = 1368.6761 ANGLE = 3755.8145 DIHED = 5433.7779 1-4 NB = 1787.3575 1-4 EEL = 24285.4420 VDWAALS = 52333.2555 EELEC = -484868.6944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8691E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 379757.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317997.8806 EKtot = 78127.2478 EPtot = -396125.1284 BOND = 1414.9750 ANGLE = 3599.3381 DIHED = 5341.9196 1-4 NB = 1832.7317 1-4 EEL = 24428.1771 VDWAALS = 52768.3625 EELEC = -485510.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 379758.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -317997.4433 EKtot = 78369.7102 EPtot = -396367.1535 BOND = 1409.3301 ANGLE = 3679.7824 DIHED = 5408.5179 1-4 NB = 1796.8515 1-4 EEL = 24312.4327 VDWAALS = 52651.2917 EELEC = -485625.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9709E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 379759.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -317996.2135 EKtot = 77939.6764 EPtot = -395935.8899 BOND = 1399.6543 ANGLE = 3728.3137 DIHED = 5379.4050 1-4 NB = 1795.3220 1-4 EEL = 24364.9947 VDWAALS = 53095.3132 EELEC = -485698.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2601E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 379760.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317997.4424 EKtot = 78148.3654 EPtot = -396145.8077 BOND = 1401.1416 ANGLE = 3757.8211 DIHED = 5418.0397 1-4 NB = 1783.6930 1-4 EEL = 24350.7404 VDWAALS = 51830.4515 EELEC = -484687.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 379761.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -317999.4141 EKtot = 78154.0522 EPtot = -396153.4663 BOND = 1355.2563 ANGLE = 3704.9318 DIHED = 5408.9401 1-4 NB = 1777.3100 1-4 EEL = 24304.7195 VDWAALS = 52534.7754 EELEC = -485239.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 379762.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -317998.9969 EKtot = 78378.0176 EPtot = -396377.0145 BOND = 1379.1489 ANGLE = 3749.5605 DIHED = 5377.0827 1-4 NB = 1788.3968 1-4 EEL = 24341.8829 VDWAALS = 52227.9844 EELEC = -485241.0706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 379763.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -317997.2046 EKtot = 78115.3080 EPtot = -396112.5126 BOND = 1400.6852 ANGLE = 3721.2115 DIHED = 5433.6505 1-4 NB = 1784.5196 1-4 EEL = 24303.4895 VDWAALS = 51879.9657 EELEC = -484636.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 379764.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -317996.7573 EKtot = 77864.0627 EPtot = -395860.8200 BOND = 1437.8149 ANGLE = 3697.5569 DIHED = 5405.0268 1-4 NB = 1766.0568 1-4 EEL = 24368.3458 VDWAALS = 52448.0212 EELEC = -484983.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 379765.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317997.9911 EKtot = 78149.9703 EPtot = -396147.9614 BOND = 1384.1172 ANGLE = 3703.0664 DIHED = 5417.6765 1-4 NB = 1763.4185 1-4 EEL = 24361.8659 VDWAALS = 52906.3273 EELEC = -485684.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 379766.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -317997.7796 EKtot = 77965.0282 EPtot = -395962.8078 BOND = 1388.8389 ANGLE = 3786.2889 DIHED = 5411.4721 1-4 NB = 1780.5622 1-4 EEL = 24318.2812 VDWAALS = 52378.2095 EELEC = -485026.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 379767.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318000.8676 EKtot = 78128.4747 EPtot = -396129.3423 BOND = 1402.1389 ANGLE = 3645.4403 DIHED = 5406.5478 1-4 NB = 1765.8733 1-4 EEL = 24419.9424 VDWAALS = 52684.9632 EELEC = -485454.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 379768.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317997.5529 EKtot = 78015.3196 EPtot = -396012.8724 BOND = 1415.7212 ANGLE = 3745.5461 DIHED = 5405.5780 1-4 NB = 1744.0903 1-4 EEL = 24342.3845 VDWAALS = 52820.2935 EELEC = -485486.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 379769.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -317999.0944 EKtot = 78442.2934 EPtot = -396441.3878 BOND = 1382.6215 ANGLE = 3722.5320 DIHED = 5424.0350 1-4 NB = 1762.5770 1-4 EEL = 24313.0670 VDWAALS = 52880.7281 EELEC = -485926.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 379770.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -317998.3051 EKtot = 78363.8389 EPtot = -396362.1440 BOND = 1413.3957 ANGLE = 3703.8255 DIHED = 5375.2165 1-4 NB = 1796.3843 1-4 EEL = 24351.7822 VDWAALS = 51887.2499 EELEC = -484889.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 379771.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -317997.8635 EKtot = 78275.2909 EPtot = -396273.1544 BOND = 1404.5120 ANGLE = 3719.2479 DIHED = 5439.6522 1-4 NB = 1778.2442 1-4 EEL = 24366.6811 VDWAALS = 53205.3375 EELEC = -486186.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 379772.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -317998.2815 EKtot = 78051.4271 EPtot = -396049.7085 BOND = 1444.2840 ANGLE = 3722.1148 DIHED = 5379.2311 1-4 NB = 1778.3730 1-4 EEL = 24334.6336 VDWAALS = 52599.4279 EELEC = -485307.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 379773.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -317999.4127 EKtot = 78248.0514 EPtot = -396247.4641 BOND = 1383.7160 ANGLE = 3751.0939 DIHED = 5340.2421 1-4 NB = 1800.9811 1-4 EEL = 24270.0263 VDWAALS = 52760.9024 EELEC = -485554.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 379774.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317998.2523 EKtot = 78226.3773 EPtot = -396224.6296 BOND = 1427.8676 ANGLE = 3682.5443 DIHED = 5409.2915 1-4 NB = 1761.6132 1-4 EEL = 24294.4021 VDWAALS = 52845.2492 EELEC = -485645.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 379775.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -317998.9085 EKtot = 78037.5059 EPtot = -396036.4143 BOND = 1389.0068 ANGLE = 3827.4609 DIHED = 5397.4387 1-4 NB = 1782.3871 1-4 EEL = 24398.0052 VDWAALS = 52344.0316 EELEC = -485174.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 379776.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -317998.8931 EKtot = 78035.3951 EPtot = -396034.2882 BOND = 1381.8756 ANGLE = 3682.3889 DIHED = 5420.1266 1-4 NB = 1776.7467 1-4 EEL = 24327.1444 VDWAALS = 52519.7108 EELEC = -485142.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 379777.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317997.7253 EKtot = 78183.3191 EPtot = -396181.0444 BOND = 1461.9778 ANGLE = 3672.8599 DIHED = 5419.5971 1-4 NB = 1791.2914 1-4 EEL = 24336.3946 VDWAALS = 52527.3125 EELEC = -485390.4778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 379778.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318000.0704 EKtot = 78226.6977 EPtot = -396226.7681 BOND = 1403.8805 ANGLE = 3707.4842 DIHED = 5365.4417 1-4 NB = 1771.5712 1-4 EEL = 24363.1266 VDWAALS = 52557.5072 EELEC = -485395.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 379779.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -317997.6350 EKtot = 78013.6891 EPtot = -396011.3241 BOND = 1393.2445 ANGLE = 3653.6184 DIHED = 5446.1478 1-4 NB = 1788.8499 1-4 EEL = 24380.2722 VDWAALS = 52133.3810 EELEC = -484806.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 379780.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -317998.1300 EKtot = 78294.5210 EPtot = -396292.6510 BOND = 1380.2334 ANGLE = 3697.1081 DIHED = 5430.9714 1-4 NB = 1799.5901 1-4 EEL = 24485.9640 VDWAALS = 52452.9430 EELEC = -485539.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 379781.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -317996.9151 EKtot = 77859.1329 EPtot = -395856.0480 BOND = 1416.8185 ANGLE = 3638.0654 DIHED = 5405.6084 1-4 NB = 1806.3654 1-4 EEL = 24408.2253 VDWAALS = 52248.4845 EELEC = -484779.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 379782.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -317998.5486 EKtot = 78086.8509 EPtot = -396085.3995 BOND = 1402.9084 ANGLE = 3752.0147 DIHED = 5393.6875 1-4 NB = 1793.3613 1-4 EEL = 24371.0883 VDWAALS = 52702.8134 EELEC = -485501.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 379783.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -317999.7286 EKtot = 78127.2971 EPtot = -396127.0257 BOND = 1419.0946 ANGLE = 3701.5358 DIHED = 5425.1368 1-4 NB = 1800.7376 1-4 EEL = 24345.4315 VDWAALS = 52233.9017 EELEC = -485052.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 379784.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -317998.4832 EKtot = 78227.3501 EPtot = -396225.8332 BOND = 1414.3129 ANGLE = 3677.9577 DIHED = 5398.2919 1-4 NB = 1786.0094 1-4 EEL = 24423.6714 VDWAALS = 52626.4155 EELEC = -485552.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 379785.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -317999.1381 EKtot = 78362.0599 EPtot = -396361.1979 BOND = 1419.5035 ANGLE = 3652.3950 DIHED = 5381.3199 1-4 NB = 1793.6791 1-4 EEL = 24370.6994 VDWAALS = 52183.3644 EELEC = -485162.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 379786.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -317999.0857 EKtot = 78161.1137 EPtot = -396160.1994 BOND = 1377.6354 ANGLE = 3659.5997 DIHED = 5353.3637 1-4 NB = 1756.6144 1-4 EEL = 24355.0376 VDWAALS = 52871.3771 EELEC = -485533.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 379787.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318000.8975 EKtot = 78345.9526 EPtot = -396346.8501 BOND = 1384.8255 ANGLE = 3703.1315 DIHED = 5361.9495 1-4 NB = 1799.0215 1-4 EEL = 24355.0143 VDWAALS = 52516.1586 EELEC = -485466.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 379788.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -317997.9317 EKtot = 78237.5054 EPtot = -396235.4371 BOND = 1357.1257 ANGLE = 3737.4789 DIHED = 5371.0577 1-4 NB = 1773.3678 1-4 EEL = 24429.4255 VDWAALS = 52546.9014 EELEC = -485450.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 379789.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -317997.2658 EKtot = 78181.4479 EPtot = -396178.7137 BOND = 1374.3877 ANGLE = 3669.9241 DIHED = 5377.8395 1-4 NB = 1772.4898 1-4 EEL = 24341.6707 VDWAALS = 52524.0774 EELEC = -485239.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 379790.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -317997.8928 EKtot = 78195.0933 EPtot = -396192.9861 BOND = 1376.5429 ANGLE = 3687.9323 DIHED = 5379.2182 1-4 NB = 1779.8300 1-4 EEL = 24371.5222 VDWAALS = 52120.4332 EELEC = -484908.4648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 379791.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -317999.2157 EKtot = 78159.8043 EPtot = -396159.0200 BOND = 1404.9378 ANGLE = 3706.1791 DIHED = 5407.2837 1-4 NB = 1785.8183 1-4 EEL = 24328.9174 VDWAALS = 52876.8878 EELEC = -485669.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 379792.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318000.0995 EKtot = 78204.2754 EPtot = -396204.3749 BOND = 1393.9312 ANGLE = 3642.0913 DIHED = 5410.7921 1-4 NB = 1780.7471 1-4 EEL = 24342.9538 VDWAALS = 52277.1964 EELEC = -485052.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4000E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 379793.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -317998.8524 EKtot = 78362.6809 EPtot = -396361.5333 BOND = 1389.9136 ANGLE = 3638.4654 DIHED = 5431.2987 1-4 NB = 1800.5197 1-4 EEL = 24369.8983 VDWAALS = 52488.8155 EELEC = -485480.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 379794.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -317998.5013 EKtot = 77991.9693 EPtot = -395990.4707 BOND = 1412.6143 ANGLE = 3709.8636 DIHED = 5412.6955 1-4 NB = 1776.0988 1-4 EEL = 24331.2342 VDWAALS = 52994.0433 EELEC = -485627.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 379795.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -317998.2804 EKtot = 77784.1196 EPtot = -395782.4000 BOND = 1404.0657 ANGLE = 3695.6965 DIHED = 5435.7606 1-4 NB = 1768.2286 1-4 EEL = 24370.9555 VDWAALS = 52620.9177 EELEC = -485078.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 379796.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -317997.3811 EKtot = 78101.9040 EPtot = -396099.2851 BOND = 1374.7602 ANGLE = 3741.9572 DIHED = 5386.5944 1-4 NB = 1779.3064 1-4 EEL = 24298.5001 VDWAALS = 52398.2664 EELEC = -485078.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 379797.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -317998.2266 EKtot = 77916.8678 EPtot = -395915.0944 BOND = 1422.3657 ANGLE = 3699.5297 DIHED = 5371.4272 1-4 NB = 1808.2363 1-4 EEL = 24400.0117 VDWAALS = 52518.6310 EELEC = -485135.2961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 379798.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -317997.1190 EKtot = 77879.0317 EPtot = -395876.1508 BOND = 1398.3710 ANGLE = 3697.3707 DIHED = 5417.3434 1-4 NB = 1798.2270 1-4 EEL = 24365.4306 VDWAALS = 52844.0703 EELEC = -485396.9638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 379799.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -317997.8800 EKtot = 78039.7309 EPtot = -396037.6109 BOND = 1389.0465 ANGLE = 3675.0919 DIHED = 5432.1004 1-4 NB = 1810.8675 1-4 EEL = 24322.7697 VDWAALS = 52877.1788 EELEC = -485544.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 379800.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -317998.3303 EKtot = 78500.5346 EPtot = -396498.8649 BOND = 1432.2244 ANGLE = 3723.1700 DIHED = 5378.7697 1-4 NB = 1823.0408 1-4 EEL = 24350.5401 VDWAALS = 52715.3641 EELEC = -485921.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 379800.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -317998.5705 EKtot = 78149.3136 EPtot = -396147.8841 BOND = 1398.0774 ANGLE = 3703.0333 DIHED = 5403.9489 1-4 NB = 1789.8101 1-4 EEL = 24348.9863 VDWAALS = 52417.1640 EELEC = -485208.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7734E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 379800.000 TEMP(K) = 0.67 PRESS = 0.0 Etot = 1.0176 EKtot = 173.2058 EPtot = 173.5419 BOND = 30.4667 ANGLE = 46.5908 DIHED = 25.3186 1-4 NB = 18.2350 1-4 EEL = 42.1251 VDWAALS = 301.4068 EELEC = 366.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1320 Ewald error estimate: 0.4576E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8542.71 29.49 | Nonbond 19664.87 67.89 | Bond 4.19 0.01 | Angle 30.14 0.10 | Dihedral 120.52 0.42 | Shake 174.85 0.60 | RunMD 428.47 1.48 | Other 1.20 0.00 | ------------------------------ | Total 28966.95 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 894.80 3.09 | Build List 919.94 3.18 | --------------------------------- | Total 1814.74 6.26 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11380.43 39.29 | Exclude Masked 258.38 0.89 | Other 1250.91 4.32 | --------------------------------- | Total 12889.73 44.50 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 340.96 1.18 | Grid Charges 279.30 0.96 | Scalar Sum 1307.93 4.52 | Gradient Sum 464.56 1.60 | FFT 2511.99 8.67 | --------------------------------- | Total 4904.74 16.93 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.12 0.16 | Image Reassign 8.95 0.03 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 55.12 0.19 | Master Setup CPU time: 0.98 seconds | Master NonSetup CPU time: 30500.81 seconds | Master Total CPU time: 30501.79 seconds 8.47 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 30605 seconds | Master Total wall time: 30606 seconds 8.50 hours