------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 03/24/2009 at 04:45:07 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod22.out | INPCRD: 116_1XCK_apo_temp350_prod21.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod22.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod22.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 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 = 500000, 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 = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 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 = 62400.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 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) = 62401.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527173.9682 EKtot = 533294.6346 EPtot = -2060468.6028 BOND = 22055.8279 ANGLE = 58166.8956 DIHED = 77529.6797 1-4 NB = 25729.8713 1-4 EEL = 341538.4064 VDWAALS = 218001.1397 EELEC = -2803490.4235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 62402.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527171.3884 EKtot = 533172.3777 EPtot = -2060343.7661 BOND = 21996.9115 ANGLE = 58725.2135 DIHED = 77583.7425 1-4 NB = 25731.6107 1-4 EEL = 340958.9987 VDWAALS = 216905.4082 EELEC = -2802245.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 62403.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527167.3102 EKtot = 532879.1692 EPtot = -2060046.4794 BOND = 22125.1343 ANGLE = 58489.1354 DIHED = 77460.1592 1-4 NB = 25640.2306 1-4 EEL = 340874.3506 VDWAALS = 217945.0674 EELEC = -2802580.5568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 62404.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527168.3446 EKtot = 532173.3800 EPtot = -2059341.7246 BOND = 22168.0383 ANGLE = 58728.4920 DIHED = 77414.3276 1-4 NB = 25585.0130 1-4 EEL = 341040.2697 VDWAALS = 217291.8395 EELEC = -2801569.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 62405.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527173.8399 EKtot = 532752.1541 EPtot = -2059925.9939 BOND = 22144.5916 ANGLE = 58437.3547 DIHED = 77415.0608 1-4 NB = 25649.8472 1-4 EEL = 341385.7764 VDWAALS = 216831.2663 EELEC = -2801789.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 62406.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527172.2601 EKtot = 533233.2886 EPtot = -2060405.5486 BOND = 22041.5099 ANGLE = 58477.9906 DIHED = 77329.2223 1-4 NB = 25540.0155 1-4 EEL = 341226.5032 VDWAALS = 216451.6247 EELEC = -2801472.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 62407.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527165.5254 EKtot = 532162.5078 EPtot = -2059328.0332 BOND = 22277.3448 ANGLE = 58527.6556 DIHED = 77450.8100 1-4 NB = 25580.7919 1-4 EEL = 341009.7247 VDWAALS = 216529.8121 EELEC = -2800704.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 62408.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527162.3965 EKtot = 532721.4806 EPtot = -2059883.8770 BOND = 21954.6401 ANGLE = 58569.0620 DIHED = 77463.1072 1-4 NB = 25830.2130 1-4 EEL = 341346.1767 VDWAALS = 216739.1312 EELEC = -2801786.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 62409.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527165.3143 EKtot = 532050.4606 EPtot = -2059215.7749 BOND = 22112.7945 ANGLE = 58533.2929 DIHED = 77378.5505 1-4 NB = 25645.3970 1-4 EEL = 341222.7588 VDWAALS = 216258.1155 EELEC = -2800366.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 62410.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527164.0338 EKtot = 533218.2571 EPtot = -2060382.2909 BOND = 22301.1319 ANGLE = 58423.3356 DIHED = 77192.9630 1-4 NB = 25717.3536 1-4 EEL = 341116.7783 VDWAALS = 217996.4880 EELEC = -2803130.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 62411.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527166.3026 EKtot = 532988.9822 EPtot = -2060155.2848 BOND = 22013.2166 ANGLE = 58601.3127 DIHED = 77428.6570 1-4 NB = 25561.2159 1-4 EEL = 341191.8347 VDWAALS = 219345.4144 EELEC = -2804296.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 62412.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527171.9127 EKtot = 533011.3915 EPtot = -2060183.3042 BOND = 22178.6654 ANGLE = 58672.2053 DIHED = 77355.3857 1-4 NB = 25592.9584 1-4 EEL = 341019.1735 VDWAALS = 217318.0787 EELEC = -2802319.7713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 62413.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527170.1209 EKtot = 532476.0548 EPtot = -2059646.1757 BOND = 22110.2826 ANGLE = 58626.2736 DIHED = 77262.5154 1-4 NB = 25748.0349 1-4 EEL = 341316.3295 VDWAALS = 216797.1260 EELEC = -2801506.7377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 62414.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527169.7214 EKtot = 533257.0722 EPtot = -2060426.7936 BOND = 21967.2206 ANGLE = 58263.8265 DIHED = 77350.9204 1-4 NB = 25725.2525 1-4 EEL = 341325.5559 VDWAALS = 217940.8233 EELEC = -2803000.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 62415.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527169.9483 EKtot = 533320.4014 EPtot = -2060490.3497 BOND = 21942.8102 ANGLE = 58227.2001 DIHED = 77347.6351 1-4 NB = 25766.8342 1-4 EEL = 341377.1423 VDWAALS = 217390.1870 EELEC = -2802542.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 62416.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527166.0677 EKtot = 532520.6147 EPtot = -2059686.6824 BOND = 21794.5244 ANGLE = 58212.7405 DIHED = 77429.7295 1-4 NB = 25745.9030 1-4 EEL = 341227.6713 VDWAALS = 218032.2864 EELEC = -2802129.5375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 62417.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527167.1211 EKtot = 532651.6605 EPtot = -2059818.7816 BOND = 22182.2499 ANGLE = 58242.4237 DIHED = 77372.1490 1-4 NB = 25518.1990 1-4 EEL = 341054.1412 VDWAALS = 216976.8693 EELEC = -2801164.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 62418.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527164.8668 EKtot = 532375.9974 EPtot = -2059540.8642 BOND = 22341.1580 ANGLE = 58314.8812 DIHED = 77536.5351 1-4 NB = 25607.5138 1-4 EEL = 341035.4099 VDWAALS = 216283.1285 EELEC = -2800659.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 62419.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527163.8062 EKtot = 532648.0531 EPtot = -2059811.8593 BOND = 22137.3361 ANGLE = 58645.4957 DIHED = 77649.8377 1-4 NB = 25626.7166 1-4 EEL = 341056.8251 VDWAALS = 216695.7843 EELEC = -2801623.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 62420.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527166.2794 EKtot = 532162.1051 EPtot = -2059328.3845 BOND = 22272.8859 ANGLE = 58219.0234 DIHED = 77373.4698 1-4 NB = 25769.6036 1-4 EEL = 341336.4877 VDWAALS = 216500.3302 EELEC = -2800800.1851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 62421.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527165.1216 EKtot = 532748.7732 EPtot = -2059913.8948 BOND = 21966.8861 ANGLE = 58451.8692 DIHED = 77342.4861 1-4 NB = 25720.1670 1-4 EEL = 341125.3863 VDWAALS = 217585.0431 EELEC = -2802105.7326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 62422.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527165.0351 EKtot = 532799.0439 EPtot = -2059964.0790 BOND = 21940.9162 ANGLE = 58554.2882 DIHED = 77277.2302 1-4 NB = 25658.0355 1-4 EEL = 341228.0650 VDWAALS = 217835.7287 EELEC = -2802458.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 62423.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527175.4449 EKtot = 533284.9473 EPtot = -2060460.3922 BOND = 21939.5711 ANGLE = 58294.0344 DIHED = 77232.9633 1-4 NB = 25597.5052 1-4 EEL = 341335.3706 VDWAALS = 217614.9382 EELEC = -2802474.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 62424.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527172.2979 EKtot = 532542.8999 EPtot = -2059715.1978 BOND = 21673.9853 ANGLE = 58672.1333 DIHED = 77274.4562 1-4 NB = 25656.5741 1-4 EEL = 341274.4464 VDWAALS = 215813.5665 EELEC = -2800080.3597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 62425.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527166.3624 EKtot = 532045.1284 EPtot = -2059211.4908 BOND = 21969.1765 ANGLE = 58490.8247 DIHED = 77361.6063 1-4 NB = 25728.2463 1-4 EEL = 341230.6984 VDWAALS = 217906.4180 EELEC = -2801898.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 62426.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527168.4041 EKtot = 532262.8764 EPtot = -2059431.2805 BOND = 21904.4033 ANGLE = 58656.3795 DIHED = 77428.3406 1-4 NB = 25561.8451 1-4 EEL = 341105.9765 VDWAALS = 216862.0507 EELEC = -2800950.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 62427.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527159.3970 EKtot = 532532.2416 EPtot = -2059691.6386 BOND = 22193.6519 ANGLE = 58533.3574 DIHED = 77448.1392 1-4 NB = 25559.4471 1-4 EEL = 340899.1271 VDWAALS = 217577.1968 EELEC = -2801902.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 62428.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527168.6289 EKtot = 532785.2469 EPtot = -2059953.8759 BOND = 21836.1705 ANGLE = 58551.8906 DIHED = 77168.7582 1-4 NB = 25723.8966 1-4 EEL = 341072.0933 VDWAALS = 217415.0469 EELEC = -2801721.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 62429.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527164.9762 EKtot = 533417.2719 EPtot = -2060582.2480 BOND = 21737.4014 ANGLE = 58569.9028 DIHED = 77345.9277 1-4 NB = 25467.5845 1-4 EEL = 341079.4532 VDWAALS = 216345.4569 EELEC = -2801127.9744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 62430.000 TEMP(K) = 347.45 PRESS = 0.0 Etot = -1527160.6948 EKtot = 531501.8179 EPtot = -2058662.5127 BOND = 21968.0514 ANGLE = 58255.1386 DIHED = 77411.0939 1-4 NB = 25727.8514 1-4 EEL = 341088.8933 VDWAALS = 217023.9118 EELEC = -2800137.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 62431.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527166.6269 EKtot = 533001.2572 EPtot = -2060167.8841 BOND = 22269.3007 ANGLE = 58060.5200 DIHED = 77372.9988 1-4 NB = 25724.4205 1-4 EEL = 340953.4740 VDWAALS = 217010.3180 EELEC = -2801558.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 62432.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527171.1375 EKtot = 533043.0134 EPtot = -2060214.1509 BOND = 21883.0815 ANGLE = 58219.4914 DIHED = 77330.9819 1-4 NB = 25649.2109 1-4 EEL = 341145.4918 VDWAALS = 216962.3929 EELEC = -2801404.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 62433.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527165.4063 EKtot = 532657.5667 EPtot = -2059822.9729 BOND = 21811.8444 ANGLE = 58225.7186 DIHED = 77466.7673 1-4 NB = 25712.7674 1-4 EEL = 341405.3836 VDWAALS = 216940.4451 EELEC = -2801385.8993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 62434.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1527169.1761 EKtot = 534157.0616 EPtot = -2061326.2377 BOND = 22057.6561 ANGLE = 58295.0866 DIHED = 77321.0664 1-4 NB = 25639.3804 1-4 EEL = 341231.8477 VDWAALS = 217592.8223 EELEC = -2803464.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 62435.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527169.4623 EKtot = 533347.6263 EPtot = -2060517.0886 BOND = 21958.2811 ANGLE = 58295.3631 DIHED = 77417.6225 1-4 NB = 25711.0557 1-4 EEL = 341347.0494 VDWAALS = 217306.3521 EELEC = -2802552.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 62436.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527165.5782 EKtot = 532445.2658 EPtot = -2059610.8440 BOND = 21747.3501 ANGLE = 58538.8507 DIHED = 77474.7661 1-4 NB = 25614.2531 1-4 EEL = 341277.0055 VDWAALS = 216601.9329 EELEC = -2800865.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 62437.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1527175.2776 EKtot = 534111.6156 EPtot = -2061286.8932 BOND = 21930.4315 ANGLE = 58105.7398 DIHED = 77588.2055 1-4 NB = 25664.0948 1-4 EEL = 341301.3204 VDWAALS = 218352.5304 EELEC = -2804229.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 62438.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527171.1275 EKtot = 532695.9786 EPtot = -2059867.1060 BOND = 22043.4438 ANGLE = 58524.6117 DIHED = 77489.8618 1-4 NB = 25685.2362 1-4 EEL = 341191.3370 VDWAALS = 217877.0186 EELEC = -2802678.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 62439.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527170.8840 EKtot = 533033.5098 EPtot = -2060204.3938 BOND = 22154.5015 ANGLE = 58503.2895 DIHED = 77506.0998 1-4 NB = 25550.4457 1-4 EEL = 340824.6530 VDWAALS = 216532.4308 EELEC = -2801275.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 62440.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527167.3297 EKtot = 532220.3651 EPtot = -2059387.6948 BOND = 22010.6644 ANGLE = 58611.4835 DIHED = 77510.7995 1-4 NB = 25592.6065 1-4 EEL = 341063.6360 VDWAALS = 216235.4548 EELEC = -2800412.3394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 62441.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527169.2785 EKtot = 532553.9352 EPtot = -2059723.2137 BOND = 21912.3551 ANGLE = 58689.3221 DIHED = 77539.3025 1-4 NB = 25689.9096 1-4 EEL = 341235.4712 VDWAALS = 215656.0520 EELEC = -2800445.6261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 62442.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527171.8010 EKtot = 533535.2171 EPtot = -2060707.0181 BOND = 22093.0579 ANGLE = 58283.2901 DIHED = 77364.7221 1-4 NB = 25671.1736 1-4 EEL = 341289.0222 VDWAALS = 218013.0315 EELEC = -2803421.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 62443.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527172.2685 EKtot = 532828.1914 EPtot = -2060000.4599 BOND = 22042.7637 ANGLE = 58640.9761 DIHED = 77426.0395 1-4 NB = 25649.7391 1-4 EEL = 341332.5882 VDWAALS = 217753.5290 EELEC = -2802846.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 62444.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527168.8977 EKtot = 532540.1721 EPtot = -2059709.0698 BOND = 22050.0832 ANGLE = 58428.8602 DIHED = 77441.7459 1-4 NB = 25737.0033 1-4 EEL = 340975.0092 VDWAALS = 217155.8599 EELEC = -2801497.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 62445.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527165.9054 EKtot = 532535.6009 EPtot = -2059701.5063 BOND = 22148.2406 ANGLE = 58550.4775 DIHED = 77499.6729 1-4 NB = 25648.4073 1-4 EEL = 341314.0595 VDWAALS = 216223.8465 EELEC = -2801086.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 62446.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527170.0589 EKtot = 532943.0595 EPtot = -2060113.1185 BOND = 22180.2777 ANGLE = 58173.4706 DIHED = 77570.1646 1-4 NB = 25767.4300 1-4 EEL = 341639.9679 VDWAALS = 217464.0683 EELEC = -2802908.4975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 62447.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527176.8967 EKtot = 533470.9960 EPtot = -2060647.8927 BOND = 22096.7783 ANGLE = 58480.7997 DIHED = 77421.9154 1-4 NB = 25587.3248 1-4 EEL = 341518.2471 VDWAALS = 216816.7686 EELEC = -2802569.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 62448.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527174.1482 EKtot = 533580.4173 EPtot = -2060754.5655 BOND = 22030.0977 ANGLE = 58443.4530 DIHED = 77496.7481 1-4 NB = 25822.6346 1-4 EEL = 341381.9446 VDWAALS = 217716.7431 EELEC = -2803646.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 62449.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527174.4673 EKtot = 533156.4068 EPtot = -2060330.8741 BOND = 21820.3878 ANGLE = 58408.1316 DIHED = 77445.9010 1-4 NB = 25828.4997 1-4 EEL = 341195.6049 VDWAALS = 216120.0563 EELEC = -2801149.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 62450.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527175.2011 EKtot = 533306.9702 EPtot = -2060482.1712 BOND = 21796.1348 ANGLE = 58640.8321 DIHED = 77527.4317 1-4 NB = 25690.4244 1-4 EEL = 341061.9927 VDWAALS = 216570.0413 EELEC = -2801769.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 62451.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527171.4145 EKtot = 532338.1870 EPtot = -2059509.6015 BOND = 22140.1005 ANGLE = 58744.5851 DIHED = 77480.5209 1-4 NB = 25539.1768 1-4 EEL = 341056.1491 VDWAALS = 217406.7209 EELEC = -2801876.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 62452.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527167.4334 EKtot = 532966.4261 EPtot = -2060133.8594 BOND = 22140.6868 ANGLE = 58474.9591 DIHED = 77306.0740 1-4 NB = 25675.8160 1-4 EEL = 341225.8653 VDWAALS = 216992.1878 EELEC = -2801949.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 62453.000 TEMP(K) = 347.60 PRESS = 0.0 Etot = -1527163.7449 EKtot = 531740.8562 EPtot = -2058904.6011 BOND = 22081.5912 ANGLE = 58538.4274 DIHED = 77345.3846 1-4 NB = 25809.8107 1-4 EEL = 341192.6750 VDWAALS = 216987.7246 EELEC = -2800860.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 62454.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527164.1252 EKtot = 532574.1563 EPtot = -2059738.2815 BOND = 21971.1007 ANGLE = 58441.7254 DIHED = 77286.3032 1-4 NB = 25679.3773 1-4 EEL = 341258.1052 VDWAALS = 216514.7638 EELEC = -2800889.6570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 62455.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527170.1303 EKtot = 532972.6116 EPtot = -2060142.7419 BOND = 22243.7126 ANGLE = 57979.7584 DIHED = 77498.6810 1-4 NB = 25780.8602 1-4 EEL = 341207.0271 VDWAALS = 216035.1992 EELEC = -2800887.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 62456.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527169.6659 EKtot = 533124.0985 EPtot = -2060293.7645 BOND = 21877.9202 ANGLE = 58511.5786 DIHED = 77551.6808 1-4 NB = 25668.5646 1-4 EEL = 341303.4053 VDWAALS = 216511.5671 EELEC = -2801718.4811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 62457.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527166.8391 EKtot = 532987.2516 EPtot = -2060154.0908 BOND = 21840.2858 ANGLE = 58226.7315 DIHED = 77635.3412 1-4 NB = 25846.5119 1-4 EEL = 341422.4227 VDWAALS = 216997.1054 EELEC = -2802122.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 62458.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527167.2424 EKtot = 532874.5323 EPtot = -2060041.7747 BOND = 22156.8988 ANGLE = 58485.7763 DIHED = 77327.0278 1-4 NB = 25632.3132 1-4 EEL = 340963.8585 VDWAALS = 216764.5878 EELEC = -2801372.2373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 62459.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527163.9950 EKtot = 532589.9988 EPtot = -2059753.9938 BOND = 22046.3014 ANGLE = 58580.0609 DIHED = 77483.0037 1-4 NB = 25735.7384 1-4 EEL = 341139.4756 VDWAALS = 216696.4147 EELEC = -2801434.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 62460.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527171.3450 EKtot = 532972.7813 EPtot = -2060144.1263 BOND = 21889.4609 ANGLE = 58469.0348 DIHED = 77473.5085 1-4 NB = 25647.3012 1-4 EEL = 341140.4118 VDWAALS = 216350.3663 EELEC = -2801114.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 62461.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527165.4373 EKtot = 532935.0595 EPtot = -2060100.4967 BOND = 22147.7411 ANGLE = 58700.6399 DIHED = 77310.8484 1-4 NB = 25659.7541 1-4 EEL = 341229.7397 VDWAALS = 217919.7777 EELEC = -2803068.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 62462.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527170.4484 EKtot = 532608.3589 EPtot = -2059778.8074 BOND = 22192.5690 ANGLE = 58414.3381 DIHED = 77355.2858 1-4 NB = 25713.6023 1-4 EEL = 341251.2741 VDWAALS = 216496.3701 EELEC = -2801202.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 62463.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527175.3208 EKtot = 533564.4250 EPtot = -2060739.7458 BOND = 22078.3494 ANGLE = 58595.9136 DIHED = 77405.8460 1-4 NB = 25594.9322 1-4 EEL = 340995.2674 VDWAALS = 216449.9706 EELEC = -2801860.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 62464.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527171.3769 EKtot = 533523.7899 EPtot = -2060695.1667 BOND = 22022.8145 ANGLE = 58406.9724 DIHED = 77671.2952 1-4 NB = 25719.7426 1-4 EEL = 341130.6451 VDWAALS = 216935.7163 EELEC = -2802582.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 62465.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527172.2403 EKtot = 532517.5443 EPtot = -2059689.7847 BOND = 22057.9143 ANGLE = 58555.5499 DIHED = 77398.8664 1-4 NB = 25686.0070 1-4 EEL = 341158.7679 VDWAALS = 216092.5770 EELEC = -2800639.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 62466.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527171.7619 EKtot = 532624.4114 EPtot = -2059796.1733 BOND = 22176.4951 ANGLE = 58638.3808 DIHED = 77352.5630 1-4 NB = 25629.8807 1-4 EEL = 341077.1441 VDWAALS = 217402.6339 EELEC = -2802073.2708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 62467.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527175.9580 EKtot = 533317.8912 EPtot = -2060493.8492 BOND = 22028.1509 ANGLE = 58776.3388 DIHED = 77256.8404 1-4 NB = 25695.4887 1-4 EEL = 341133.3972 VDWAALS = 218999.8688 EELEC = -2804383.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 62468.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527170.3887 EKtot = 532671.3538 EPtot = -2059841.7426 BOND = 22023.4995 ANGLE = 58359.6976 DIHED = 77437.3077 1-4 NB = 25736.3431 1-4 EEL = 341066.0340 VDWAALS = 218192.3296 EELEC = -2802656.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 62469.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527170.6144 EKtot = 532639.7989 EPtot = -2059810.4133 BOND = 22134.9275 ANGLE = 58417.3038 DIHED = 77390.7076 1-4 NB = 25673.9796 1-4 EEL = 341206.8825 VDWAALS = 218032.2538 EELEC = -2802666.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 62470.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527164.5371 EKtot = 533381.2540 EPtot = -2060545.7911 BOND = 21994.6396 ANGLE = 58434.1692 DIHED = 77206.5258 1-4 NB = 25727.9762 1-4 EEL = 341405.6019 VDWAALS = 216089.0374 EELEC = -2801403.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 62471.000 TEMP(K) = 349.27 PRESS = 0.0 Etot = -1527167.6526 EKtot = 534286.7886 EPtot = -2061454.4412 BOND = 22244.2107 ANGLE = 58197.6185 DIHED = 77188.9862 1-4 NB = 25667.9169 1-4 EEL = 341423.5151 VDWAALS = 218197.6244 EELEC = -2804374.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 62472.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527170.5738 EKtot = 532651.4973 EPtot = -2059822.0711 BOND = 21941.2559 ANGLE = 58087.4995 DIHED = 77195.2879 1-4 NB = 25686.5685 1-4 EEL = 341366.9349 VDWAALS = 217521.6535 EELEC = -2801621.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 62473.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527166.5932 EKtot = 532519.4893 EPtot = -2059686.0824 BOND = 22215.3405 ANGLE = 58677.3976 DIHED = 77222.9309 1-4 NB = 25614.5920 1-4 EEL = 341052.9600 VDWAALS = 217627.8159 EELEC = -2802097.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 62474.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1527166.2387 EKtot = 533795.9199 EPtot = -2060962.1586 BOND = 21995.3868 ANGLE = 58462.6739 DIHED = 77259.9077 1-4 NB = 25634.6854 1-4 EEL = 341094.4334 VDWAALS = 218046.4786 EELEC = -2803455.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 62475.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527169.8575 EKtot = 533032.6651 EPtot = -2060202.5226 BOND = 21997.9017 ANGLE = 58790.4368 DIHED = 77467.8960 1-4 NB = 25571.1320 1-4 EEL = 341471.5119 VDWAALS = 216771.3997 EELEC = -2802272.8007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 62476.000 TEMP(K) = 349.28 PRESS = 0.0 Etot = -1527173.2189 EKtot = 534309.3773 EPtot = -2061482.5962 BOND = 22106.2098 ANGLE = 58317.4986 DIHED = 77414.6468 1-4 NB = 25611.2816 1-4 EEL = 341084.9609 VDWAALS = 218406.2058 EELEC = -2804423.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 62477.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1527169.0424 EKtot = 533651.3713 EPtot = -2060820.4137 BOND = 22115.1297 ANGLE = 58698.6081 DIHED = 77420.5354 1-4 NB = 25733.7027 1-4 EEL = 341012.0147 VDWAALS = 218701.3044 EELEC = -2804501.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 62478.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527165.5137 EKtot = 533713.4219 EPtot = -2060878.9356 BOND = 22308.1984 ANGLE = 58632.4308 DIHED = 77477.3883 1-4 NB = 25553.9353 1-4 EEL = 340953.7450 VDWAALS = 217015.0740 EELEC = -2802819.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 62479.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527171.3513 EKtot = 533247.8463 EPtot = -2060419.1976 BOND = 21998.1015 ANGLE = 58525.3602 DIHED = 77402.5714 1-4 NB = 25638.0856 1-4 EEL = 340972.8650 VDWAALS = 217561.6867 EELEC = -2802517.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 62480.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527167.5476 EKtot = 532892.4118 EPtot = -2060059.9594 BOND = 22242.6546 ANGLE = 58722.8165 DIHED = 77438.0427 1-4 NB = 25648.6391 1-4 EEL = 341184.5727 VDWAALS = 217487.0586 EELEC = -2802783.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 62481.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527172.4603 EKtot = 532436.0757 EPtot = -2059608.5361 BOND = 22088.1499 ANGLE = 58446.7161 DIHED = 77260.4318 1-4 NB = 25756.5913 1-4 EEL = 341364.3694 VDWAALS = 216707.5357 EELEC = -2801232.3303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 62482.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527176.4691 EKtot = 533335.4762 EPtot = -2060511.9452 BOND = 21969.1742 ANGLE = 58428.9671 DIHED = 77252.5277 1-4 NB = 25706.6913 1-4 EEL = 341153.6184 VDWAALS = 217415.9761 EELEC = -2802438.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 62483.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527169.1892 EKtot = 532355.0034 EPtot = -2059524.1926 BOND = 22014.9930 ANGLE = 58638.2760 DIHED = 77359.6075 1-4 NB = 25673.1499 1-4 EEL = 341353.2929 VDWAALS = 216494.8559 EELEC = -2801058.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 62484.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527166.1289 EKtot = 532887.3170 EPtot = -2060053.4459 BOND = 21963.1551 ANGLE = 58480.8162 DIHED = 77247.0195 1-4 NB = 25719.7765 1-4 EEL = 341477.3463 VDWAALS = 216800.1417 EELEC = -2801741.7012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 62485.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527165.9466 EKtot = 532714.9863 EPtot = -2059880.9330 BOND = 22154.1392 ANGLE = 58557.9801 DIHED = 77423.4415 1-4 NB = 25614.5148 1-4 EEL = 340940.8891 VDWAALS = 216583.5930 EELEC = -2801155.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 62486.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527170.7536 EKtot = 532954.3885 EPtot = -2060125.1421 BOND = 21957.7602 ANGLE = 58463.5469 DIHED = 77401.9840 1-4 NB = 25625.5143 1-4 EEL = 341040.1921 VDWAALS = 216153.7605 EELEC = -2800767.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 62487.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527163.5976 EKtot = 532181.6731 EPtot = -2059345.2706 BOND = 22224.3487 ANGLE = 58551.6034 DIHED = 77549.1222 1-4 NB = 25716.6282 1-4 EEL = 341293.9859 VDWAALS = 216312.6627 EELEC = -2800993.6217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 62488.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527163.2007 EKtot = 532712.3224 EPtot = -2059875.5231 BOND = 21972.8973 ANGLE = 58807.4980 DIHED = 77294.3666 1-4 NB = 25649.3521 1-4 EEL = 340963.3491 VDWAALS = 217344.2768 EELEC = -2801907.2630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 62489.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527161.8835 EKtot = 532919.3161 EPtot = -2060081.1996 BOND = 22098.5004 ANGLE = 58418.0427 DIHED = 77425.2963 1-4 NB = 25722.7561 1-4 EEL = 340954.6887 VDWAALS = 217526.2602 EELEC = -2802226.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 62490.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527164.4199 EKtot = 533213.9105 EPtot = -2060378.3304 BOND = 22128.4098 ANGLE = 58539.4936 DIHED = 77467.4897 1-4 NB = 25545.6516 1-4 EEL = 341215.6365 VDWAALS = 217659.5750 EELEC = -2802934.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 62491.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527159.2308 EKtot = 532398.8665 EPtot = -2059558.0972 BOND = 22101.0689 ANGLE = 58522.7325 DIHED = 77509.7417 1-4 NB = 25618.2701 1-4 EEL = 341134.4433 VDWAALS = 216972.8758 EELEC = -2801417.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 62492.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527170.2372 EKtot = 532519.9757 EPtot = -2059690.2129 BOND = 22047.5685 ANGLE = 58412.4045 DIHED = 77286.9349 1-4 NB = 25644.1474 1-4 EEL = 341253.4780 VDWAALS = 217077.5068 EELEC = -2801412.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 62493.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527173.2369 EKtot = 533372.0480 EPtot = -2060545.2849 BOND = 21992.2940 ANGLE = 58331.0102 DIHED = 77506.5372 1-4 NB = 25619.9556 1-4 EEL = 341199.0970 VDWAALS = 216791.9456 EELEC = -2801986.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 62494.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527162.5942 EKtot = 532420.1070 EPtot = -2059582.7012 BOND = 22116.9302 ANGLE = 58515.4179 DIHED = 77387.8795 1-4 NB = 25661.0300 1-4 EEL = 341143.9571 VDWAALS = 217724.3613 EELEC = -2802132.2771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 62495.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527165.2888 EKtot = 533037.2754 EPtot = -2060202.5642 BOND = 22046.4218 ANGLE = 58076.3788 DIHED = 77194.7144 1-4 NB = 25605.8051 1-4 EEL = 341251.0587 VDWAALS = 217198.2372 EELEC = -2801575.1802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 62496.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527164.4560 EKtot = 533267.5275 EPtot = -2060431.9835 BOND = 21994.4838 ANGLE = 58345.5856 DIHED = 77486.7994 1-4 NB = 25752.6710 1-4 EEL = 341244.5564 VDWAALS = 217896.7880 EELEC = -2803152.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 62497.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527166.8339 EKtot = 532719.3228 EPtot = -2059886.1567 BOND = 22161.6454 ANGLE = 58402.4489 DIHED = 77453.9447 1-4 NB = 25632.0820 1-4 EEL = 341049.8399 VDWAALS = 215870.9627 EELEC = -2800457.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 62498.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527162.9223 EKtot = 532404.0856 EPtot = -2059567.0079 BOND = 22245.6900 ANGLE = 58307.5188 DIHED = 77548.6646 1-4 NB = 25541.0047 1-4 EEL = 341242.1976 VDWAALS = 218727.9224 EELEC = -2803180.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 62499.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527161.5020 EKtot = 533234.2761 EPtot = -2060395.7781 BOND = 22035.4391 ANGLE = 58619.8315 DIHED = 77537.5946 1-4 NB = 25451.9571 1-4 EEL = 340922.8988 VDWAALS = 217809.5734 EELEC = -2802773.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 62500.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527168.4420 EKtot = 532314.1271 EPtot = -2059482.5691 BOND = 22197.9100 ANGLE = 58332.6918 DIHED = 77375.4941 1-4 NB = 25792.1839 1-4 EEL = 341463.0596 VDWAALS = 217608.7015 EELEC = -2802252.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 62501.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527174.6739 EKtot = 532874.2982 EPtot = -2060048.9721 BOND = 21768.8818 ANGLE = 58075.5072 DIHED = 77392.1214 1-4 NB = 25729.7778 1-4 EEL = 341414.9453 VDWAALS = 217258.5483 EELEC = -2801688.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 62502.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527169.8605 EKtot = 533122.8030 EPtot = -2060292.6635 BOND = 21857.3019 ANGLE = 58649.9054 DIHED = 77321.1637 1-4 NB = 25785.1783 1-4 EEL = 341483.1175 VDWAALS = 216029.6039 EELEC = -2801418.9342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 62503.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527164.3780 EKtot = 532796.7854 EPtot = -2059961.1634 BOND = 22118.7741 ANGLE = 58623.4469 DIHED = 77358.7193 1-4 NB = 25764.2302 1-4 EEL = 341307.4731 VDWAALS = 218143.4703 EELEC = -2803277.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 62504.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527164.4512 EKtot = 533457.7370 EPtot = -2060622.1882 BOND = 22064.3879 ANGLE = 58634.2263 DIHED = 77379.0024 1-4 NB = 25751.2902 1-4 EEL = 341082.1349 VDWAALS = 218188.7837 EELEC = -2803722.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 62505.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527164.8559 EKtot = 533040.9319 EPtot = -2060205.7878 BOND = 21963.1829 ANGLE = 58612.2037 DIHED = 77498.0895 1-4 NB = 25697.1797 1-4 EEL = 341200.0332 VDWAALS = 218208.4194 EELEC = -2803384.8962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 62506.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527172.1553 EKtot = 532501.6500 EPtot = -2059673.8053 BOND = 22071.3800 ANGLE = 58469.6844 DIHED = 77412.2283 1-4 NB = 25752.9341 1-4 EEL = 341543.4572 VDWAALS = 217145.1266 EELEC = -2802068.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 62507.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527168.2302 EKtot = 533459.9887 EPtot = -2060628.2189 BOND = 21929.3096 ANGLE = 58584.6089 DIHED = 77400.4193 1-4 NB = 25685.8370 1-4 EEL = 341183.4512 VDWAALS = 215527.5557 EELEC = -2800939.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 62508.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527170.1155 EKtot = 533282.9040 EPtot = -2060453.0195 BOND = 22288.9887 ANGLE = 58286.4980 DIHED = 77259.6286 1-4 NB = 25615.6737 1-4 EEL = 341156.2231 VDWAALS = 217063.8432 EELEC = -2802123.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 62509.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527175.2804 EKtot = 532324.2360 EPtot = -2059499.5164 BOND = 22013.0627 ANGLE = 58146.5572 DIHED = 77350.2995 1-4 NB = 25724.8639 1-4 EEL = 341348.0509 VDWAALS = 217092.2596 EELEC = -2801174.6102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 62510.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527172.1689 EKtot = 533322.3394 EPtot = -2060494.5083 BOND = 21849.6976 ANGLE = 58447.4777 DIHED = 77532.3264 1-4 NB = 25727.9258 1-4 EEL = 341288.6779 VDWAALS = 217687.4999 EELEC = -2803028.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 62511.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527166.9767 EKtot = 533291.9922 EPtot = -2060458.9689 BOND = 21945.1504 ANGLE = 58148.3956 DIHED = 77342.6571 1-4 NB = 25768.9805 1-4 EEL = 341583.5498 VDWAALS = 217908.4793 EELEC = -2803156.1817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 62512.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527170.5609 EKtot = 532875.0235 EPtot = -2060045.5844 BOND = 21973.4026 ANGLE = 58506.6828 DIHED = 77476.5933 1-4 NB = 25549.1356 1-4 EEL = 341138.3525 VDWAALS = 217207.2528 EELEC = -2801897.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 62513.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1527169.0694 EKtot = 533912.9669 EPtot = -2061082.0363 BOND = 22138.5368 ANGLE = 58259.5927 DIHED = 77308.0847 1-4 NB = 25621.5644 1-4 EEL = 341387.5049 VDWAALS = 216499.3084 EELEC = -2802296.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 62514.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527170.9986 EKtot = 533138.0489 EPtot = -2060309.0474 BOND = 22059.7984 ANGLE = 58294.8411 DIHED = 77326.8145 1-4 NB = 25719.3177 1-4 EEL = 341447.6829 VDWAALS = 217286.0615 EELEC = -2802443.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 62515.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527165.6313 EKtot = 532733.2276 EPtot = -2059898.8589 BOND = 22127.0654 ANGLE = 58504.1142 DIHED = 77267.1051 1-4 NB = 25759.2505 1-4 EEL = 341565.9004 VDWAALS = 217411.5122 EELEC = -2802533.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 62516.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527167.4595 EKtot = 532497.4926 EPtot = -2059664.9521 BOND = 22053.4856 ANGLE = 58560.2957 DIHED = 77491.7207 1-4 NB = 25650.7732 1-4 EEL = 341380.9132 VDWAALS = 216314.7237 EELEC = -2801116.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 62517.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527164.0330 EKtot = 532141.9503 EPtot = -2059305.9833 BOND = 22085.5772 ANGLE = 58695.1537 DIHED = 77319.9103 1-4 NB = 25664.2605 1-4 EEL = 341312.4573 VDWAALS = 218370.4477 EELEC = -2802753.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 62518.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527164.2184 EKtot = 532341.3170 EPtot = -2059505.5354 BOND = 22128.2442 ANGLE = 58705.8458 DIHED = 77377.8011 1-4 NB = 25594.9176 1-4 EEL = 340978.7702 VDWAALS = 217263.5127 EELEC = -2801554.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 62519.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527165.0852 EKtot = 532892.0385 EPtot = -2060057.1237 BOND = 22126.9968 ANGLE = 58644.1356 DIHED = 77551.6760 1-4 NB = 25685.6234 1-4 EEL = 340898.7146 VDWAALS = 217618.2428 EELEC = -2802582.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 62520.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527163.3941 EKtot = 533140.5076 EPtot = -2060303.9018 BOND = 22120.6191 ANGLE = 58956.6117 DIHED = 77328.4245 1-4 NB = 25662.2403 1-4 EEL = 341450.9298 VDWAALS = 216931.5554 EELEC = -2802754.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 62521.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527164.8830 EKtot = 532379.1950 EPtot = -2059544.0781 BOND = 21977.0121 ANGLE = 58503.7924 DIHED = 77394.4574 1-4 NB = 25737.2237 1-4 EEL = 341412.5093 VDWAALS = 216365.2602 EELEC = -2800934.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 62522.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527161.8722 EKtot = 532350.4015 EPtot = -2059512.2737 BOND = 22136.5493 ANGLE = 58728.0370 DIHED = 77533.4090 1-4 NB = 25835.2367 1-4 EEL = 341385.8299 VDWAALS = 218243.0590 EELEC = -2803374.3947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 62523.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527161.6401 EKtot = 532771.6605 EPtot = -2059933.3005 BOND = 22039.6121 ANGLE = 58443.3685 DIHED = 77183.4822 1-4 NB = 25866.5779 1-4 EEL = 341562.5636 VDWAALS = 217087.4699 EELEC = -2802116.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 62524.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527168.6209 EKtot = 532433.8353 EPtot = -2059602.4562 BOND = 22373.8321 ANGLE = 58374.7838 DIHED = 77273.2105 1-4 NB = 25739.8390 1-4 EEL = 341118.3891 VDWAALS = 215766.4290 EELEC = -2800248.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 62525.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527163.7031 EKtot = 532648.0242 EPtot = -2059811.7273 BOND = 22100.4668 ANGLE = 59041.4403 DIHED = 77281.3584 1-4 NB = 25749.3071 1-4 EEL = 340979.1008 VDWAALS = 216963.3017 EELEC = -2801926.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 62526.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527167.3600 EKtot = 532858.2103 EPtot = -2060025.5703 BOND = 22036.0664 ANGLE = 58840.4678 DIHED = 77459.7107 1-4 NB = 25701.0682 1-4 EEL = 341594.5332 VDWAALS = 217641.0958 EELEC = -2803298.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 62527.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527163.7445 EKtot = 532552.9097 EPtot = -2059716.6543 BOND = 22023.8398 ANGLE = 58419.0196 DIHED = 77243.7593 1-4 NB = 25726.7143 1-4 EEL = 341572.4108 VDWAALS = 217068.8556 EELEC = -2801771.2537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 62528.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527167.6660 EKtot = 532333.5864 EPtot = -2059501.2523 BOND = 21971.2279 ANGLE = 58546.3333 DIHED = 77346.0844 1-4 NB = 25725.2251 1-4 EEL = 341259.7845 VDWAALS = 217514.6631 EELEC = -2801864.5705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 62529.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1527160.1926 EKtot = 531760.4039 EPtot = -2058920.5965 BOND = 22167.2674 ANGLE = 58884.1976 DIHED = 77459.6005 1-4 NB = 25653.2043 1-4 EEL = 340885.4972 VDWAALS = 216891.2701 EELEC = -2800861.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 62530.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527163.5533 EKtot = 533177.2707 EPtot = -2060340.8240 BOND = 21966.6981 ANGLE = 58768.3054 DIHED = 77381.4660 1-4 NB = 25598.9450 1-4 EEL = 341036.5869 VDWAALS = 217158.0306 EELEC = -2802250.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 62531.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527165.9123 EKtot = 533278.4458 EPtot = -2060444.3581 BOND = 22050.7890 ANGLE = 58767.6179 DIHED = 77491.3481 1-4 NB = 25725.0096 1-4 EEL = 341181.5865 VDWAALS = 217209.8926 EELEC = -2802870.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 62532.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527161.4220 EKtot = 532954.3840 EPtot = -2060115.8061 BOND = 22172.8041 ANGLE = 58861.1199 DIHED = 77349.2035 1-4 NB = 25648.9058 1-4 EEL = 341236.6925 VDWAALS = 216688.4512 EELEC = -2802072.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 62533.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527162.8964 EKtot = 533324.6807 EPtot = -2060487.5771 BOND = 22196.8614 ANGLE = 58734.3515 DIHED = 77496.9953 1-4 NB = 25741.8886 1-4 EEL = 341370.4137 VDWAALS = 218417.5831 EELEC = -2804445.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 62534.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527164.3216 EKtot = 532861.8251 EPtot = -2060026.1467 BOND = 21905.2370 ANGLE = 58270.4223 DIHED = 77464.8350 1-4 NB = 25664.7949 1-4 EEL = 341338.4781 VDWAALS = 216863.9942 EELEC = -2801533.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 62535.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527162.1782 EKtot = 532867.9314 EPtot = -2060030.1096 BOND = 21965.6340 ANGLE = 58412.7108 DIHED = 77463.2604 1-4 NB = 25758.8508 1-4 EEL = 341495.1271 VDWAALS = 217480.1066 EELEC = -2802605.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 62536.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527162.9581 EKtot = 532445.3975 EPtot = -2059608.3556 BOND = 21990.6513 ANGLE = 58388.5620 DIHED = 77552.4527 1-4 NB = 25804.0691 1-4 EEL = 341516.3955 VDWAALS = 216500.3621 EELEC = -2801360.8484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 62537.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527165.0375 EKtot = 532552.1216 EPtot = -2059717.1591 BOND = 22241.1372 ANGLE = 58482.0861 DIHED = 77399.2934 1-4 NB = 25746.1610 1-4 EEL = 341394.1981 VDWAALS = 216996.5185 EELEC = -2801976.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 62538.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527167.6191 EKtot = 533727.1978 EPtot = -2060894.8169 BOND = 22090.0506 ANGLE = 58212.0695 DIHED = 77564.0398 1-4 NB = 25681.1068 1-4 EEL = 341374.2809 VDWAALS = 216636.9657 EELEC = -2802453.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 62539.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527168.9124 EKtot = 533056.7503 EPtot = -2060225.6627 BOND = 22089.4813 ANGLE = 58675.6056 DIHED = 77408.5711 1-4 NB = 25569.3608 1-4 EEL = 341058.9061 VDWAALS = 217092.8425 EELEC = -2802120.4300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 62540.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527169.4515 EKtot = 532613.3602 EPtot = -2059782.8117 BOND = 22012.6180 ANGLE = 58124.2520 DIHED = 77654.9904 1-4 NB = 25843.7113 1-4 EEL = 341312.5188 VDWAALS = 217760.5766 EELEC = -2802491.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 62541.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527158.6005 EKtot = 533604.7914 EPtot = -2060763.3919 BOND = 22291.9663 ANGLE = 58444.9038 DIHED = 77278.3065 1-4 NB = 25563.4172 1-4 EEL = 341057.7381 VDWAALS = 217574.2899 EELEC = -2802974.0136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 62542.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527161.4015 EKtot = 533499.2907 EPtot = -2060660.6922 BOND = 22127.1325 ANGLE = 58573.9603 DIHED = 77272.2156 1-4 NB = 25703.6793 1-4 EEL = 341221.5314 VDWAALS = 217490.6666 EELEC = -2803049.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 62543.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527163.5546 EKtot = 532389.2541 EPtot = -2059552.8086 BOND = 22121.4492 ANGLE = 58531.7926 DIHED = 77585.4006 1-4 NB = 25736.7793 1-4 EEL = 341220.0895 VDWAALS = 215519.8509 EELEC = -2800268.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 62544.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527167.3184 EKtot = 533249.0192 EPtot = -2060416.3376 BOND = 22081.3922 ANGLE = 58548.1651 DIHED = 77296.7276 1-4 NB = 25750.3853 1-4 EEL = 341390.6041 VDWAALS = 217153.6665 EELEC = -2802637.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 62545.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527163.5579 EKtot = 533267.9754 EPtot = -2060431.5333 BOND = 22033.5627 ANGLE = 58408.3099 DIHED = 77402.3739 1-4 NB = 25736.9114 1-4 EEL = 341287.6343 VDWAALS = 217796.2125 EELEC = -2803096.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 62546.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527167.4469 EKtot = 533160.0316 EPtot = -2060327.4786 BOND = 22109.3468 ANGLE = 58320.0739 DIHED = 77521.1209 1-4 NB = 25641.9403 1-4 EEL = 341088.9181 VDWAALS = 215610.7519 EELEC = -2800619.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 62547.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527164.2379 EKtot = 532906.2715 EPtot = -2060070.5094 BOND = 21928.4133 ANGLE = 58235.2280 DIHED = 77490.4133 1-4 NB = 25684.6582 1-4 EEL = 341281.0464 VDWAALS = 218351.1724 EELEC = -2803041.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 62548.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527163.4879 EKtot = 532079.9403 EPtot = -2059243.4282 BOND = 21996.6130 ANGLE = 58263.6539 DIHED = 77225.4992 1-4 NB = 25572.3069 1-4 EEL = 341161.0335 VDWAALS = 217314.0078 EELEC = -2800776.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 62549.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527162.7573 EKtot = 532423.6324 EPtot = -2059586.3897 BOND = 22073.2886 ANGLE = 58367.5273 DIHED = 77450.6800 1-4 NB = 25638.9231 1-4 EEL = 341365.5347 VDWAALS = 217441.2833 EELEC = -2801923.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 62550.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527161.8349 EKtot = 532943.4299 EPtot = -2060105.2649 BOND = 21999.8858 ANGLE = 58789.6397 DIHED = 77379.5782 1-4 NB = 25670.0858 1-4 EEL = 341217.3506 VDWAALS = 216908.3748 EELEC = -2802070.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 62551.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527165.0752 EKtot = 532874.2862 EPtot = -2060039.3614 BOND = 21977.3454 ANGLE = 58340.2676 DIHED = 77334.1195 1-4 NB = 25737.8317 1-4 EEL = 341337.1068 VDWAALS = 217354.6805 EELEC = -2802120.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 62552.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527164.5730 EKtot = 532980.8725 EPtot = -2060145.4455 BOND = 22113.2963 ANGLE = 58626.5894 DIHED = 77379.8662 1-4 NB = 25658.7422 1-4 EEL = 341131.6264 VDWAALS = 217570.5593 EELEC = -2802626.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 62553.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527161.3609 EKtot = 533235.3204 EPtot = -2060396.6812 BOND = 22035.5391 ANGLE = 58437.6534 DIHED = 77363.1183 1-4 NB = 25640.3341 1-4 EEL = 341239.9000 VDWAALS = 217288.9520 EELEC = -2802402.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 62554.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527163.5590 EKtot = 532768.0647 EPtot = -2059931.6237 BOND = 21784.2637 ANGLE = 58777.3333 DIHED = 77444.1384 1-4 NB = 25665.6087 1-4 EEL = 341649.2844 VDWAALS = 216958.9756 EELEC = -2802211.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 62555.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527161.9678 EKtot = 532833.6262 EPtot = -2059995.5939 BOND = 21995.8365 ANGLE = 58130.3462 DIHED = 77337.5911 1-4 NB = 25668.5343 1-4 EEL = 341437.6221 VDWAALS = 217575.4749 EELEC = -2802140.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 62556.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527163.3049 EKtot = 532992.1668 EPtot = -2060155.4716 BOND = 22011.4453 ANGLE = 58490.7965 DIHED = 77341.7577 1-4 NB = 25645.3016 1-4 EEL = 341274.5869 VDWAALS = 218060.1028 EELEC = -2802979.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 62557.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527161.8596 EKtot = 533059.0157 EPtot = -2060220.8752 BOND = 21900.9027 ANGLE = 58337.8408 DIHED = 77395.5715 1-4 NB = 25646.1191 1-4 EEL = 340924.6290 VDWAALS = 216945.4032 EELEC = -2801371.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 62558.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527159.1522 EKtot = 532846.5174 EPtot = -2060005.6696 BOND = 22005.9364 ANGLE = 58503.9359 DIHED = 77345.7962 1-4 NB = 25773.5014 1-4 EEL = 341190.6509 VDWAALS = 215853.5963 EELEC = -2800679.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 62559.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527158.1188 EKtot = 532251.4675 EPtot = -2059409.5863 BOND = 22032.4403 ANGLE = 58892.1117 DIHED = 77317.3643 1-4 NB = 25575.8290 1-4 EEL = 341246.2604 VDWAALS = 218776.7192 EELEC = -2803250.3111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 62560.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527162.2329 EKtot = 532499.8405 EPtot = -2059662.0734 BOND = 21985.4164 ANGLE = 58535.0580 DIHED = 77324.9077 1-4 NB = 25649.1205 1-4 EEL = 341214.3292 VDWAALS = 217156.8026 EELEC = -2801527.7077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 62561.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527164.7778 EKtot = 533182.0235 EPtot = -2060346.8013 BOND = 22118.0602 ANGLE = 58216.3293 DIHED = 77451.5727 1-4 NB = 25675.3955 1-4 EEL = 341122.7268 VDWAALS = 217138.5571 EELEC = -2802069.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 62562.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527164.6282 EKtot = 531981.3037 EPtot = -2059145.9318 BOND = 22031.1738 ANGLE = 58714.0800 DIHED = 77442.4123 1-4 NB = 25626.2355 1-4 EEL = 341426.6790 VDWAALS = 217470.2569 EELEC = -2801856.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 62563.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527161.0850 EKtot = 532713.8715 EPtot = -2059874.9565 BOND = 22182.4463 ANGLE = 58451.7186 DIHED = 77520.8578 1-4 NB = 25745.0175 1-4 EEL = 341509.8610 VDWAALS = 217298.1353 EELEC = -2802582.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 62564.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527159.7695 EKtot = 533093.4157 EPtot = -2060253.1852 BOND = 21801.3850 ANGLE = 58561.3430 DIHED = 77556.8578 1-4 NB = 25651.5090 1-4 EEL = 341098.2633 VDWAALS = 218166.8497 EELEC = -2803089.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 62565.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527163.0924 EKtot = 532506.1123 EPtot = -2059669.2046 BOND = 22155.4927 ANGLE = 58261.2352 DIHED = 77418.8273 1-4 NB = 25634.8256 1-4 EEL = 341212.4133 VDWAALS = 217234.1013 EELEC = -2801586.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 62566.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527164.3145 EKtot = 532987.3976 EPtot = -2060151.7121 BOND = 22095.0715 ANGLE = 58414.9540 DIHED = 77539.6768 1-4 NB = 25657.9669 1-4 EEL = 341048.1079 VDWAALS = 217453.4181 EELEC = -2802360.9072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 62567.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527167.0552 EKtot = 532970.2385 EPtot = -2060137.2937 BOND = 21986.3475 ANGLE = 57819.3703 DIHED = 77376.0754 1-4 NB = 25818.8842 1-4 EEL = 341764.5152 VDWAALS = 217173.6153 EELEC = -2802076.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 62568.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527163.0320 EKtot = 532364.7930 EPtot = -2059527.8251 BOND = 22194.7958 ANGLE = 58569.5222 DIHED = 77355.8231 1-4 NB = 25705.4086 1-4 EEL = 341088.5001 VDWAALS = 217350.9092 EELEC = -2801792.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 62569.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527162.1874 EKtot = 532943.0311 EPtot = -2060105.2185 BOND = 22141.5971 ANGLE = 58385.7366 DIHED = 77375.8127 1-4 NB = 25710.9924 1-4 EEL = 341416.1879 VDWAALS = 218436.8052 EELEC = -2803572.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 62570.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527160.4019 EKtot = 532350.5274 EPtot = -2059510.9293 BOND = 21903.7549 ANGLE = 58560.8306 DIHED = 77526.4710 1-4 NB = 25543.6405 1-4 EEL = 341343.6566 VDWAALS = 216319.6553 EELEC = -2800708.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 62571.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527166.6909 EKtot = 533073.6293 EPtot = -2060240.3201 BOND = 22053.6295 ANGLE = 58071.6955 DIHED = 77477.7948 1-4 NB = 25797.8162 1-4 EEL = 341389.8501 VDWAALS = 217856.0005 EELEC = -2802887.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 62572.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527160.7192 EKtot = 532988.6018 EPtot = -2060149.3210 BOND = 22072.3485 ANGLE = 58591.4690 DIHED = 77270.2808 1-4 NB = 25574.1255 1-4 EEL = 341191.9605 VDWAALS = 217866.3077 EELEC = -2802715.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 62573.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527167.9916 EKtot = 533615.7975 EPtot = -2060783.7891 BOND = 21989.2654 ANGLE = 58452.9521 DIHED = 77227.5677 1-4 NB = 25772.5373 1-4 EEL = 341251.7723 VDWAALS = 216631.2598 EELEC = -2802109.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 62574.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1527160.5819 EKtot = 531868.5314 EPtot = -2059029.1134 BOND = 22008.5157 ANGLE = 58769.7796 DIHED = 77297.6878 1-4 NB = 25701.7661 1-4 EEL = 341412.2428 VDWAALS = 218430.3691 EELEC = -2802649.4746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 62575.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527164.3984 EKtot = 533233.0493 EPtot = -2060397.4476 BOND = 21982.6276 ANGLE = 58422.1316 DIHED = 77359.3993 1-4 NB = 25692.5238 1-4 EEL = 341186.2872 VDWAALS = 218810.1618 EELEC = -2803850.5788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 62576.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527166.8787 EKtot = 532870.0427 EPtot = -2060036.9215 BOND = 22140.1998 ANGLE = 58698.4611 DIHED = 77419.4940 1-4 NB = 25577.4872 1-4 EEL = 341216.5030 VDWAALS = 217565.2215 EELEC = -2802654.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 62577.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527166.9529 EKtot = 532548.6397 EPtot = -2059715.5926 BOND = 22108.8019 ANGLE = 58396.2676 DIHED = 77369.6335 1-4 NB = 25642.8246 1-4 EEL = 341431.6387 VDWAALS = 216504.9503 EELEC = -2801169.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 62578.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527167.8729 EKtot = 532709.8794 EPtot = -2059877.7523 BOND = 22146.4858 ANGLE = 58379.4617 DIHED = 77455.6735 1-4 NB = 25666.7789 1-4 EEL = 341083.5246 VDWAALS = 218377.1720 EELEC = -2802986.8488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 62579.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527160.5075 EKtot = 533305.3272 EPtot = -2060465.8347 BOND = 22268.5242 ANGLE = 58480.8871 DIHED = 77408.6131 1-4 NB = 25788.0702 1-4 EEL = 341520.7597 VDWAALS = 217178.9904 EELEC = -2803111.6794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 62580.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527167.8043 EKtot = 533096.1054 EPtot = -2060263.9097 BOND = 22208.6319 ANGLE = 58401.6295 DIHED = 77398.2763 1-4 NB = 25780.7851 1-4 EEL = 341575.6070 VDWAALS = 217948.4732 EELEC = -2803577.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 62581.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527164.2237 EKtot = 532595.6184 EPtot = -2059759.8421 BOND = 22053.5824 ANGLE = 58290.3639 DIHED = 77308.9133 1-4 NB = 25677.5392 1-4 EEL = 341507.2635 VDWAALS = 218624.7584 EELEC = -2803222.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 62582.000 TEMP(K) = 347.47 PRESS = 0.0 Etot = -1527161.2947 EKtot = 531536.2724 EPtot = -2058697.5671 BOND = 21868.9544 ANGLE = 58709.3280 DIHED = 77442.9980 1-4 NB = 25751.9652 1-4 EEL = 341260.8600 VDWAALS = 217303.8002 EELEC = -2801035.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 62583.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527160.4919 EKtot = 533442.9857 EPtot = -2060603.4776 BOND = 22107.3486 ANGLE = 58685.6293 DIHED = 77243.0084 1-4 NB = 25605.2833 1-4 EEL = 341374.1932 VDWAALS = 217963.0896 EELEC = -2803582.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 62584.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527160.0471 EKtot = 532404.5709 EPtot = -2059564.6180 BOND = 21942.5062 ANGLE = 58559.4811 DIHED = 77446.3043 1-4 NB = 25719.5518 1-4 EEL = 341062.5827 VDWAALS = 217137.9729 EELEC = -2801433.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 62585.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527169.7837 EKtot = 532718.1652 EPtot = -2059887.9489 BOND = 21830.0069 ANGLE = 58164.5472 DIHED = 77406.9883 1-4 NB = 25833.3107 1-4 EEL = 341133.7433 VDWAALS = 217987.2527 EELEC = -2802243.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 62586.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527162.3376 EKtot = 532573.3463 EPtot = -2059735.6839 BOND = 22068.1961 ANGLE = 58793.7396 DIHED = 77358.4696 1-4 NB = 25697.4740 1-4 EEL = 341037.9980 VDWAALS = 217610.1000 EELEC = -2802301.6612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 62587.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1527165.6222 EKtot = 533827.0770 EPtot = -2060992.6993 BOND = 22048.6969 ANGLE = 58459.2847 DIHED = 77260.2232 1-4 NB = 25563.5419 1-4 EEL = 341240.9271 VDWAALS = 218287.8296 EELEC = -2803853.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 62588.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527163.7511 EKtot = 532986.9165 EPtot = -2060150.6676 BOND = 21879.6627 ANGLE = 58573.0063 DIHED = 77537.9877 1-4 NB = 25641.0515 1-4 EEL = 341057.4356 VDWAALS = 217216.6478 EELEC = -2802056.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 62589.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527158.3861 EKtot = 533005.1185 EPtot = -2060163.5046 BOND = 21994.1178 ANGLE = 58665.8024 DIHED = 77423.9075 1-4 NB = 25594.5248 1-4 EEL = 341091.2159 VDWAALS = 217615.0162 EELEC = -2802548.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 62590.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1527161.5144 EKtot = 531968.4028 EPtot = -2059129.9173 BOND = 22268.4080 ANGLE = 58499.4066 DIHED = 77328.9750 1-4 NB = 25630.0129 1-4 EEL = 341201.3602 VDWAALS = 217617.9291 EELEC = -2801676.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 62591.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527164.0314 EKtot = 533030.7202 EPtot = -2060194.7517 BOND = 22080.8434 ANGLE = 58475.3297 DIHED = 77360.3449 1-4 NB = 25627.6186 1-4 EEL = 341235.9257 VDWAALS = 216390.2796 EELEC = -2801365.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 62592.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527168.8629 EKtot = 532590.7736 EPtot = -2059759.6365 BOND = 22057.9105 ANGLE = 58500.7078 DIHED = 77378.4539 1-4 NB = 25594.3643 1-4 EEL = 341424.4355 VDWAALS = 217378.9369 EELEC = -2802094.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 62593.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527167.5445 EKtot = 532383.6057 EPtot = -2059551.1502 BOND = 22118.2843 ANGLE = 58441.4960 DIHED = 77161.4523 1-4 NB = 25615.7654 1-4 EEL = 341284.5092 VDWAALS = 216735.8141 EELEC = -2800908.4717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 62594.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527168.0339 EKtot = 533180.9022 EPtot = -2060348.9361 BOND = 22187.1010 ANGLE = 58350.2161 DIHED = 77453.9611 1-4 NB = 25749.1319 1-4 EEL = 341358.2110 VDWAALS = 217633.6157 EELEC = -2803081.1729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 62595.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527162.9726 EKtot = 532892.7425 EPtot = -2060055.7151 BOND = 21909.6518 ANGLE = 58515.7861 DIHED = 77281.0895 1-4 NB = 25765.8945 1-4 EEL = 341444.1141 VDWAALS = 217472.8117 EELEC = -2802445.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 62596.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527164.3492 EKtot = 532894.6576 EPtot = -2060059.0068 BOND = 21964.7853 ANGLE = 58476.4125 DIHED = 77295.8765 1-4 NB = 25704.4000 1-4 EEL = 341441.6944 VDWAALS = 218063.9731 EELEC = -2803006.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 62597.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527158.4691 EKtot = 533105.0682 EPtot = -2060263.5373 BOND = 21868.1849 ANGLE = 58583.2242 DIHED = 77141.0057 1-4 NB = 25663.1951 1-4 EEL = 341397.0140 VDWAALS = 218164.8982 EELEC = -2803081.0594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 62598.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527162.2098 EKtot = 533270.9743 EPtot = -2060433.1840 BOND = 21960.3606 ANGLE = 58124.1983 DIHED = 77287.5534 1-4 NB = 25630.7125 1-4 EEL = 341054.9514 VDWAALS = 218773.6137 EELEC = -2803264.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 62599.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527157.9950 EKtot = 532777.8219 EPtot = -2059935.8169 BOND = 22148.3729 ANGLE = 58297.0117 DIHED = 77221.6480 1-4 NB = 25635.6470 1-4 EEL = 341102.5766 VDWAALS = 218425.2977 EELEC = -2802766.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 62600.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527159.0981 EKtot = 533138.8149 EPtot = -2060297.9130 BOND = 21815.7905 ANGLE = 58549.4007 DIHED = 77360.7534 1-4 NB = 25664.9786 1-4 EEL = 341103.2728 VDWAALS = 217562.5860 EELEC = -2802354.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 62601.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527161.8213 EKtot = 532824.2313 EPtot = -2059986.0526 BOND = 21893.2610 ANGLE = 58424.1553 DIHED = 77421.5283 1-4 NB = 25635.3108 1-4 EEL = 341323.0093 VDWAALS = 217590.0454 EELEC = -2802273.3628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 62602.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527164.4897 EKtot = 532999.7653 EPtot = -2060164.2550 BOND = 21976.0981 ANGLE = 58457.0969 DIHED = 77490.7529 1-4 NB = 25618.9149 1-4 EEL = 340949.4770 VDWAALS = 216162.5476 EELEC = -2800819.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 62603.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527166.7868 EKtot = 533099.3009 EPtot = -2060266.0877 BOND = 21976.0295 ANGLE = 58147.5412 DIHED = 77262.8721 1-4 NB = 25750.2957 1-4 EEL = 341571.3675 VDWAALS = 217094.1570 EELEC = -2802068.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 62604.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527162.1996 EKtot = 533278.4664 EPtot = -2060440.6660 BOND = 22127.3706 ANGLE = 58317.0829 DIHED = 77638.1960 1-4 NB = 25699.0188 1-4 EEL = 341210.4953 VDWAALS = 216181.9582 EELEC = -2801614.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 62605.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527160.8528 EKtot = 532645.5492 EPtot = -2059806.4021 BOND = 22220.1415 ANGLE = 58654.1557 DIHED = 77339.5020 1-4 NB = 25730.6090 1-4 EEL = 340973.2840 VDWAALS = 216759.9212 EELEC = -2801484.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 62606.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527166.9667 EKtot = 533189.3379 EPtot = -2060356.3046 BOND = 21840.8308 ANGLE = 58118.1491 DIHED = 77525.3108 1-4 NB = 25593.1317 1-4 EEL = 341238.2254 VDWAALS = 217032.4783 EELEC = -2801704.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 62607.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527156.2744 EKtot = 533349.8360 EPtot = -2060506.1105 BOND = 22142.4628 ANGLE = 58324.9742 DIHED = 77272.0440 1-4 NB = 25666.2942 1-4 EEL = 340976.5062 VDWAALS = 216017.4838 EELEC = -2800905.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 62608.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527159.9578 EKtot = 532637.7694 EPtot = -2059797.7272 BOND = 22007.9580 ANGLE = 58142.1522 DIHED = 77511.0067 1-4 NB = 25733.4217 1-4 EEL = 341121.3910 VDWAALS = 216085.8344 EELEC = -2800399.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 62609.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527169.0792 EKtot = 532636.5311 EPtot = -2059805.6103 BOND = 22077.8328 ANGLE = 58195.3623 DIHED = 77264.5471 1-4 NB = 25811.2531 1-4 EEL = 341260.1297 VDWAALS = 217324.8144 EELEC = -2801739.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 62610.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527156.3714 EKtot = 532455.0875 EPtot = -2059611.4589 BOND = 21990.1542 ANGLE = 58548.7184 DIHED = 77492.9257 1-4 NB = 25602.8144 1-4 EEL = 340902.9437 VDWAALS = 217300.7239 EELEC = -2801449.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 62611.000 TEMP(K) = 347.39 PRESS = 0.0 Etot = -1527164.0882 EKtot = 531408.4457 EPtot = -2058572.5338 BOND = 22076.9560 ANGLE = 58522.8220 DIHED = 77404.7297 1-4 NB = 25720.5084 1-4 EEL = 341316.7269 VDWAALS = 216180.6016 EELEC = -2799794.8784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 62612.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527171.3417 EKtot = 533348.5351 EPtot = -2060519.8768 BOND = 21926.2061 ANGLE = 58286.4474 DIHED = 77254.5714 1-4 NB = 25704.5604 1-4 EEL = 341484.1859 VDWAALS = 217385.4137 EELEC = -2802561.2616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 62613.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527165.7594 EKtot = 532569.8671 EPtot = -2059735.6265 BOND = 21893.8460 ANGLE = 58564.6072 DIHED = 77249.0287 1-4 NB = 25786.2806 1-4 EEL = 341555.5533 VDWAALS = 216918.0266 EELEC = -2801702.9689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 62614.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527168.1975 EKtot = 533061.5595 EPtot = -2060229.7570 BOND = 21870.2145 ANGLE = 58410.0074 DIHED = 77530.2614 1-4 NB = 25640.0482 1-4 EEL = 341122.8388 VDWAALS = 218272.4163 EELEC = -2803075.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 62615.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527160.3437 EKtot = 532597.2674 EPtot = -2059757.6112 BOND = 22382.6011 ANGLE = 58725.0010 DIHED = 77286.0655 1-4 NB = 25645.9842 1-4 EEL = 340859.5144 VDWAALS = 216399.5166 EELEC = -2801056.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 62616.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527162.7646 EKtot = 532784.0883 EPtot = -2059946.8529 BOND = 22183.0034 ANGLE = 58474.2112 DIHED = 77344.8967 1-4 NB = 25729.7275 1-4 EEL = 341011.9599 VDWAALS = 218102.1453 EELEC = -2802792.7969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 62617.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527168.8903 EKtot = 532784.6656 EPtot = -2059953.5559 BOND = 22017.7414 ANGLE = 58396.5660 DIHED = 77234.9835 1-4 NB = 25628.3966 1-4 EEL = 340819.0504 VDWAALS = 216549.0225 EELEC = -2800599.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 62618.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527166.0214 EKtot = 533336.8568 EPtot = -2060502.8782 BOND = 21854.1626 ANGLE = 58354.2632 DIHED = 77424.6285 1-4 NB = 25765.6927 1-4 EEL = 341269.7299 VDWAALS = 216284.7093 EELEC = -2801456.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 62619.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527159.8306 EKtot = 532243.1995 EPtot = -2059403.0301 BOND = 22139.3232 ANGLE = 58614.4894 DIHED = 77300.4845 1-4 NB = 25653.2747 1-4 EEL = 341166.1517 VDWAALS = 215983.1692 EELEC = -2800259.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 62620.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527163.1069 EKtot = 532954.6848 EPtot = -2060117.7917 BOND = 21966.7593 ANGLE = 58324.3647 DIHED = 77481.5803 1-4 NB = 25742.8822 1-4 EEL = 341190.3833 VDWAALS = 218486.0293 EELEC = -2803309.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 62621.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527158.3844 EKtot = 532827.6426 EPtot = -2059986.0270 BOND = 22124.1548 ANGLE = 58622.6537 DIHED = 77335.4726 1-4 NB = 25642.9281 1-4 EEL = 341084.7401 VDWAALS = 216300.3640 EELEC = -2801096.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 62622.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1527162.7937 EKtot = 532122.9396 EPtot = -2059285.7334 BOND = 22030.5104 ANGLE = 58664.8199 DIHED = 77285.9266 1-4 NB = 25685.0163 1-4 EEL = 341099.3842 VDWAALS = 217166.4159 EELEC = -2801217.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 62623.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527167.4679 EKtot = 533078.3830 EPtot = -2060245.8510 BOND = 22130.2104 ANGLE = 58412.9573 DIHED = 77425.5354 1-4 NB = 25741.7185 1-4 EEL = 341313.4165 VDWAALS = 216876.5910 EELEC = -2802146.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 62624.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527165.3007 EKtot = 533514.4657 EPtot = -2060679.7664 BOND = 21860.1428 ANGLE = 58514.6839 DIHED = 77432.8829 1-4 NB = 25690.3109 1-4 EEL = 341269.0273 VDWAALS = 217860.3366 EELEC = -2803307.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 62625.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527167.3081 EKtot = 532900.5397 EPtot = -2060067.8477 BOND = 22099.4384 ANGLE = 58215.2883 DIHED = 77454.4110 1-4 NB = 25808.4503 1-4 EEL = 341345.6625 VDWAALS = 216864.8638 EELEC = -2801855.9619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 62626.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527168.7728 EKtot = 532078.3733 EPtot = -2059247.1460 BOND = 22125.1926 ANGLE = 58304.1012 DIHED = 77336.8573 1-4 NB = 25757.2888 1-4 EEL = 341333.9061 VDWAALS = 216753.6234 EELEC = -2800858.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 62627.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527166.2643 EKtot = 532840.6644 EPtot = -2060006.9287 BOND = 22103.7780 ANGLE = 58735.7159 DIHED = 77359.5918 1-4 NB = 25656.8270 1-4 EEL = 341106.4122 VDWAALS = 216727.1987 EELEC = -2801696.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 62628.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527161.2944 EKtot = 532394.4140 EPtot = -2059555.7084 BOND = 22160.5458 ANGLE = 58594.0645 DIHED = 77463.1231 1-4 NB = 25742.9155 1-4 EEL = 341380.1580 VDWAALS = 216407.0766 EELEC = -2801303.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 62629.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527163.5761 EKtot = 532318.9241 EPtot = -2059482.5002 BOND = 22206.5693 ANGLE = 58591.8388 DIHED = 77511.1700 1-4 NB = 25703.7849 1-4 EEL = 341241.4526 VDWAALS = 216195.7087 EELEC = -2800933.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 62630.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527161.5340 EKtot = 532772.1137 EPtot = -2059933.6478 BOND = 22275.0073 ANGLE = 58779.2079 DIHED = 77420.6197 1-4 NB = 25577.9754 1-4 EEL = 341122.9420 VDWAALS = 216194.4546 EELEC = -2801303.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 62631.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527159.9966 EKtot = 532998.8088 EPtot = -2060158.8054 BOND = 21984.3008 ANGLE = 58347.5909 DIHED = 77422.4280 1-4 NB = 25581.9370 1-4 EEL = 341392.8576 VDWAALS = 216284.3938 EELEC = -2801172.3134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 62632.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527166.3390 EKtot = 532461.1091 EPtot = -2059627.4481 BOND = 21956.5675 ANGLE = 58643.7546 DIHED = 77461.5878 1-4 NB = 25785.4341 1-4 EEL = 341480.3720 VDWAALS = 217459.5933 EELEC = -2802414.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 62633.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527164.2548 EKtot = 532634.3496 EPtot = -2059798.6044 BOND = 22231.1685 ANGLE = 58618.4450 DIHED = 77385.9257 1-4 NB = 25690.0370 1-4 EEL = 341210.8904 VDWAALS = 217417.1732 EELEC = -2802352.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 62634.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527172.0623 EKtot = 532792.9739 EPtot = -2059965.0362 BOND = 21841.6224 ANGLE = 58582.9017 DIHED = 77382.4355 1-4 NB = 25720.8418 1-4 EEL = 341611.9985 VDWAALS = 218154.2098 EELEC = -2803259.0460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 62635.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527162.4904 EKtot = 532504.1214 EPtot = -2059666.6118 BOND = 22086.4487 ANGLE = 58553.6140 DIHED = 77551.0267 1-4 NB = 25692.8365 1-4 EEL = 340941.3977 VDWAALS = 216181.9611 EELEC = -2800673.8963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 62636.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527165.1893 EKtot = 533176.6735 EPtot = -2060341.8628 BOND = 22043.6520 ANGLE = 58515.2285 DIHED = 77473.1643 1-4 NB = 25826.0691 1-4 EEL = 341483.5128 VDWAALS = 218179.7894 EELEC = -2803863.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 62637.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527164.3960 EKtot = 532667.6462 EPtot = -2059832.0422 BOND = 22198.4611 ANGLE = 58719.2130 DIHED = 77441.2017 1-4 NB = 25693.8226 1-4 EEL = 340980.0017 VDWAALS = 216433.8253 EELEC = -2801298.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 62638.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527163.7200 EKtot = 532870.3046 EPtot = -2060034.0246 BOND = 22083.6951 ANGLE = 58581.0085 DIHED = 77510.1217 1-4 NB = 25744.8586 1-4 EEL = 341111.0218 VDWAALS = 218187.6666 EELEC = -2803252.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 62639.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527163.0286 EKtot = 532978.2049 EPtot = -2060141.2335 BOND = 22309.2960 ANGLE = 58319.2827 DIHED = 77369.7233 1-4 NB = 25545.4848 1-4 EEL = 341419.7219 VDWAALS = 217573.0502 EELEC = -2802677.7924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 62640.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527163.8406 EKtot = 533358.8841 EPtot = -2060522.7248 BOND = 22100.0230 ANGLE = 58615.3753 DIHED = 77474.1724 1-4 NB = 25671.9288 1-4 EEL = 341034.8071 VDWAALS = 215457.1740 EELEC = -2800876.2052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 62641.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527165.9402 EKtot = 533298.6927 EPtot = -2060464.6330 BOND = 22057.0274 ANGLE = 58506.0316 DIHED = 77532.5275 1-4 NB = 25580.8244 1-4 EEL = 341122.3084 VDWAALS = 218076.8965 EELEC = -2803340.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 62642.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527163.8346 EKtot = 532589.9241 EPtot = -2059753.7587 BOND = 22093.2744 ANGLE = 58543.9992 DIHED = 77485.8460 1-4 NB = 25640.9036 1-4 EEL = 341351.6643 VDWAALS = 216229.0572 EELEC = -2801098.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 62643.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527161.7192 EKtot = 533387.4172 EPtot = -2060549.1364 BOND = 21961.8995 ANGLE = 58692.1090 DIHED = 77369.0257 1-4 NB = 25608.5787 1-4 EEL = 341180.9285 VDWAALS = 216538.9935 EELEC = -2801900.6714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 62644.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527166.9278 EKtot = 533379.5744 EPtot = -2060546.5022 BOND = 21969.4533 ANGLE = 58397.4682 DIHED = 77247.6344 1-4 NB = 25776.7628 1-4 EEL = 341447.8784 VDWAALS = 218253.9396 EELEC = -2803639.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 62645.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527163.8130 EKtot = 533228.9098 EPtot = -2060392.7228 BOND = 22261.6089 ANGLE = 58737.7831 DIHED = 77425.2801 1-4 NB = 25572.7221 1-4 EEL = 341031.7332 VDWAALS = 217317.2375 EELEC = -2802739.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 62646.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527164.2458 EKtot = 532605.4685 EPtot = -2059769.7143 BOND = 22261.7122 ANGLE = 58795.3128 DIHED = 77438.0397 1-4 NB = 25561.9463 1-4 EEL = 341002.4070 VDWAALS = 219298.3450 EELEC = -2804127.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 62647.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527166.1721 EKtot = 532719.2256 EPtot = -2059885.3977 BOND = 22075.2376 ANGLE = 58548.0618 DIHED = 77360.2395 1-4 NB = 25733.9146 1-4 EEL = 341213.8829 VDWAALS = 217793.9026 EELEC = -2802610.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 62648.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527167.3203 EKtot = 532672.7932 EPtot = -2059840.1135 BOND = 22024.5566 ANGLE = 58396.4025 DIHED = 77442.8939 1-4 NB = 25638.5830 1-4 EEL = 341037.6182 VDWAALS = 217809.4270 EELEC = -2802189.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 62649.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527162.8905 EKtot = 532846.1957 EPtot = -2060009.0862 BOND = 22244.5884 ANGLE = 58557.5439 DIHED = 77357.2082 1-4 NB = 25816.1857 1-4 EEL = 340864.3864 VDWAALS = 217639.4364 EELEC = -2802488.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 62650.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527163.3487 EKtot = 532376.3193 EPtot = -2059539.6681 BOND = 22017.2433 ANGLE = 58909.3077 DIHED = 77357.6965 1-4 NB = 25669.9999 1-4 EEL = 340861.9065 VDWAALS = 217266.3055 EELEC = -2801622.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 62651.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527164.7481 EKtot = 531982.4124 EPtot = -2059147.1605 BOND = 22205.3753 ANGLE = 58740.5095 DIHED = 77496.0022 1-4 NB = 25540.7243 1-4 EEL = 340929.4452 VDWAALS = 216439.0995 EELEC = -2800498.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 62652.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527162.8030 EKtot = 533007.2308 EPtot = -2060170.0338 BOND = 22222.2305 ANGLE = 58544.8218 DIHED = 77381.3436 1-4 NB = 25529.3838 1-4 EEL = 340985.0083 VDWAALS = 217340.2191 EELEC = -2802173.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 62653.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527164.8122 EKtot = 533362.9329 EPtot = -2060527.7450 BOND = 22099.2664 ANGLE = 58366.3512 DIHED = 77432.6565 1-4 NB = 25741.8192 1-4 EEL = 341020.1588 VDWAALS = 216670.8696 EELEC = -2801858.8666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 62654.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527166.0003 EKtot = 532000.6575 EPtot = -2059166.6578 BOND = 22058.3153 ANGLE = 58885.6498 DIHED = 77479.8249 1-4 NB = 25633.1042 1-4 EEL = 340916.1655 VDWAALS = 218228.4338 EELEC = -2802368.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 62655.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527159.5741 EKtot = 532655.7739 EPtot = -2059815.3481 BOND = 22078.5127 ANGLE = 58604.1577 DIHED = 77378.2158 1-4 NB = 25728.4898 1-4 EEL = 340973.3674 VDWAALS = 218016.7014 EELEC = -2802594.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 62656.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527165.1073 EKtot = 532958.6252 EPtot = -2060123.7324 BOND = 22235.0338 ANGLE = 58420.4183 DIHED = 77200.9703 1-4 NB = 25680.5259 1-4 EEL = 341192.9458 VDWAALS = 217709.9544 EELEC = -2802563.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 62657.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527166.6997 EKtot = 533193.9068 EPtot = -2060360.6065 BOND = 22006.4829 ANGLE = 58443.9473 DIHED = 77323.1065 1-4 NB = 25675.0716 1-4 EEL = 341340.9646 VDWAALS = 218448.0348 EELEC = -2803598.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 62658.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527162.6602 EKtot = 532894.0342 EPtot = -2060056.6944 BOND = 22171.0215 ANGLE = 58721.6499 DIHED = 77333.2744 1-4 NB = 25559.7958 1-4 EEL = 341041.7464 VDWAALS = 218082.9969 EELEC = -2802967.1793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 62659.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527166.8346 EKtot = 533235.1603 EPtot = -2060401.9949 BOND = 22054.7809 ANGLE = 58539.0875 DIHED = 77388.1929 1-4 NB = 25635.7203 1-4 EEL = 341200.3701 VDWAALS = 216677.5689 EELEC = -2801897.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 62660.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527168.8423 EKtot = 533382.7033 EPtot = -2060551.5456 BOND = 22291.0127 ANGLE = 58304.8144 DIHED = 77385.0890 1-4 NB = 25541.4498 1-4 EEL = 341100.1560 VDWAALS = 216196.7348 EELEC = -2801370.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 62661.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527163.3899 EKtot = 532470.1386 EPtot = -2059633.5285 BOND = 21810.9999 ANGLE = 58532.9743 DIHED = 77455.0306 1-4 NB = 25796.6416 1-4 EEL = 341233.7378 VDWAALS = 216036.5469 EELEC = -2800499.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 62662.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527167.0509 EKtot = 532509.5643 EPtot = -2059676.6152 BOND = 21802.3860 ANGLE = 58548.4958 DIHED = 77359.1061 1-4 NB = 25823.7136 1-4 EEL = 341224.2625 VDWAALS = 216376.4832 EELEC = -2800811.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 62663.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527156.4457 EKtot = 532321.3628 EPtot = -2059477.8085 BOND = 21915.3453 ANGLE = 58768.1804 DIHED = 77618.6083 1-4 NB = 25644.5559 1-4 EEL = 341122.2394 VDWAALS = 217773.7450 EELEC = -2802320.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 62664.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527159.3277 EKtot = 532748.5104 EPtot = -2059907.8381 BOND = 22131.9404 ANGLE = 58490.6102 DIHED = 77384.0616 1-4 NB = 25629.9632 1-4 EEL = 340996.6548 VDWAALS = 216782.4515 EELEC = -2801323.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 62665.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527165.8940 EKtot = 533172.6862 EPtot = -2060338.5802 BOND = 22246.1699 ANGLE = 58289.1057 DIHED = 77352.8093 1-4 NB = 25595.6350 1-4 EEL = 341197.0568 VDWAALS = 215965.6995 EELEC = -2800985.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 62666.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527168.8527 EKtot = 533531.3936 EPtot = -2060700.2463 BOND = 22134.1798 ANGLE = 58432.5650 DIHED = 77268.7746 1-4 NB = 25693.5775 1-4 EEL = 341339.0281 VDWAALS = 217541.9861 EELEC = -2803110.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 62667.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527173.6818 EKtot = 533480.5444 EPtot = -2060654.2262 BOND = 21892.1348 ANGLE = 58460.8366 DIHED = 77477.0560 1-4 NB = 25802.2193 1-4 EEL = 341580.5291 VDWAALS = 216500.7123 EELEC = -2802367.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 62668.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527164.9912 EKtot = 533003.8929 EPtot = -2060168.8841 BOND = 22148.3222 ANGLE = 58613.4835 DIHED = 77307.9645 1-4 NB = 25662.3707 1-4 EEL = 341075.4274 VDWAALS = 216617.6032 EELEC = -2801594.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 62669.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1527164.3766 EKtot = 531921.7755 EPtot = -2059086.1521 BOND = 21980.5900 ANGLE = 58547.8282 DIHED = 77312.7995 1-4 NB = 25664.8039 1-4 EEL = 341134.4516 VDWAALS = 217899.7859 EELEC = -2801626.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 62670.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527162.0847 EKtot = 532980.5479 EPtot = -2060142.6327 BOND = 22176.5658 ANGLE = 58297.3464 DIHED = 77357.7807 1-4 NB = 25644.2270 1-4 EEL = 341011.3431 VDWAALS = 216462.2911 EELEC = -2801092.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 62671.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527158.9195 EKtot = 532574.5569 EPtot = -2059733.4764 BOND = 21923.8893 ANGLE = 58367.0694 DIHED = 77357.4919 1-4 NB = 25735.8185 1-4 EEL = 341297.4185 VDWAALS = 217235.5596 EELEC = -2801650.7234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 62672.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527158.4530 EKtot = 533287.4095 EPtot = -2060445.8625 BOND = 22129.6362 ANGLE = 58203.8097 DIHED = 77568.3693 1-4 NB = 25547.9207 1-4 EEL = 341136.4634 VDWAALS = 216957.7562 EELEC = -2801989.8179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 62673.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527158.4755 EKtot = 532215.3932 EPtot = -2059373.8687 BOND = 22066.5240 ANGLE = 58559.6612 DIHED = 77446.7969 1-4 NB = 25689.1282 1-4 EEL = 340993.0568 VDWAALS = 217259.6942 EELEC = -2801388.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 62674.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527159.6969 EKtot = 533099.3112 EPtot = -2060259.0081 BOND = 22228.9995 ANGLE = 58404.1565 DIHED = 77521.0965 1-4 NB = 25589.1942 1-4 EEL = 341161.7808 VDWAALS = 217230.4313 EELEC = -2802394.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 62675.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527161.7485 EKtot = 532904.0414 EPtot = -2060065.7899 BOND = 21845.3320 ANGLE = 58766.3858 DIHED = 77593.1383 1-4 NB = 25749.5742 1-4 EEL = 340929.7565 VDWAALS = 217671.8829 EELEC = -2802621.8596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 62676.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527163.2762 EKtot = 532501.1621 EPtot = -2059664.4383 BOND = 21956.3823 ANGLE = 58324.2509 DIHED = 77321.6775 1-4 NB = 25746.9451 1-4 EEL = 341390.5631 VDWAALS = 217330.4861 EELEC = -2801734.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 62677.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527167.0919 EKtot = 533591.8005 EPtot = -2060758.8924 BOND = 21851.3137 ANGLE = 58499.2500 DIHED = 77317.7999 1-4 NB = 25809.5444 1-4 EEL = 341455.4605 VDWAALS = 216093.9110 EELEC = -2801786.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 62678.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527164.9957 EKtot = 532543.5016 EPtot = -2059708.4973 BOND = 22038.6587 ANGLE = 58642.6681 DIHED = 77457.8610 1-4 NB = 25592.0437 1-4 EEL = 341219.8195 VDWAALS = 218746.0277 EELEC = -2803405.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 62679.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527166.8723 EKtot = 532420.1378 EPtot = -2059587.0100 BOND = 21764.9601 ANGLE = 58682.0897 DIHED = 77373.4738 1-4 NB = 25760.9861 1-4 EEL = 341270.9196 VDWAALS = 216941.8667 EELEC = -2801381.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 62680.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527156.9687 EKtot = 532446.4644 EPtot = -2059603.4331 BOND = 22096.7001 ANGLE = 58759.9003 DIHED = 77476.2590 1-4 NB = 25763.5078 1-4 EEL = 341162.7299 VDWAALS = 219364.9391 EELEC = -2804227.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 62681.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527163.1743 EKtot = 532591.9107 EPtot = -2059755.0851 BOND = 22036.6057 ANGLE = 58460.7226 DIHED = 77326.4530 1-4 NB = 25675.0742 1-4 EEL = 341554.9527 VDWAALS = 217515.3730 EELEC = -2802324.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 62682.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527161.1086 EKtot = 532559.1585 EPtot = -2059720.2672 BOND = 21963.0309 ANGLE = 58438.6615 DIHED = 77363.7880 1-4 NB = 25643.5579 1-4 EEL = 341382.1295 VDWAALS = 217068.2174 EELEC = -2801579.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 62683.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527159.5672 EKtot = 532488.6020 EPtot = -2059648.1692 BOND = 22120.5193 ANGLE = 58709.5805 DIHED = 77505.1178 1-4 NB = 25631.0676 1-4 EEL = 341163.2539 VDWAALS = 217615.8301 EELEC = -2802393.5383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 62684.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527163.8913 EKtot = 532639.2801 EPtot = -2059803.1713 BOND = 22141.9772 ANGLE = 58363.2217 DIHED = 77489.4388 1-4 NB = 25709.8039 1-4 EEL = 341277.1995 VDWAALS = 217121.7872 EELEC = -2801906.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 62685.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1527156.0453 EKtot = 531783.6457 EPtot = -2058939.6910 BOND = 21912.3975 ANGLE = 58316.1043 DIHED = 77345.6353 1-4 NB = 25728.4431 1-4 EEL = 341171.1297 VDWAALS = 217850.5592 EELEC = -2801263.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 62686.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527163.7105 EKtot = 533185.4537 EPtot = -2060349.1643 BOND = 21982.0446 ANGLE = 58557.9498 DIHED = 77386.6229 1-4 NB = 25605.9248 1-4 EEL = 340877.2061 VDWAALS = 217099.5569 EELEC = -2801858.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 62687.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527161.1215 EKtot = 533074.9138 EPtot = -2060236.0353 BOND = 21929.6018 ANGLE = 58278.2620 DIHED = 77405.7336 1-4 NB = 25678.1162 1-4 EEL = 341382.5137 VDWAALS = 216627.2597 EELEC = -2801537.5222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 62688.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527159.6798 EKtot = 532325.7508 EPtot = -2059485.4305 BOND = 22010.8589 ANGLE = 58335.7775 DIHED = 77379.0266 1-4 NB = 25767.2870 1-4 EEL = 341499.1804 VDWAALS = 217491.8514 EELEC = -2801969.4124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 62689.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527157.8931 EKtot = 531831.2068 EPtot = -2058989.0999 BOND = 22004.9929 ANGLE = 58575.2122 DIHED = 77556.6112 1-4 NB = 25604.2306 1-4 EEL = 341223.6608 VDWAALS = 216016.8595 EELEC = -2799970.6670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 62690.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527156.2752 EKtot = 531995.6344 EPtot = -2059151.9096 BOND = 21984.9794 ANGLE = 58620.6671 DIHED = 77356.7493 1-4 NB = 25600.3802 1-4 EEL = 341011.7625 VDWAALS = 217221.8682 EELEC = -2800948.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 62691.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527163.5096 EKtot = 532931.3267 EPtot = -2060094.8363 BOND = 22084.7110 ANGLE = 58514.4655 DIHED = 77394.7676 1-4 NB = 25803.6670 1-4 EEL = 341196.1605 VDWAALS = 216841.3575 EELEC = -2801929.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 62692.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527162.5291 EKtot = 532372.9210 EPtot = -2059535.4501 BOND = 21940.8581 ANGLE = 58656.1769 DIHED = 77341.5758 1-4 NB = 25704.2347 1-4 EEL = 341082.7894 VDWAALS = 217322.7785 EELEC = -2801583.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 62693.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527164.7735 EKtot = 533387.2273 EPtot = -2060552.0008 BOND = 22266.6426 ANGLE = 58570.5200 DIHED = 77459.5352 1-4 NB = 25767.3564 1-4 EEL = 341372.9980 VDWAALS = 217793.5937 EELEC = -2803782.6468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 62694.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527162.2680 EKtot = 533240.5404 EPtot = -2060402.8083 BOND = 22086.4259 ANGLE = 58613.7847 DIHED = 77406.9489 1-4 NB = 25536.4681 1-4 EEL = 341233.1079 VDWAALS = 217409.1305 EELEC = -2802688.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 62695.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527164.7670 EKtot = 532529.1458 EPtot = -2059693.9128 BOND = 22037.9652 ANGLE = 58565.7444 DIHED = 77364.6362 1-4 NB = 25772.6371 1-4 EEL = 341339.0503 VDWAALS = 218096.1115 EELEC = -2802870.0574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 62696.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527166.4101 EKtot = 532836.8770 EPtot = -2060003.2871 BOND = 22077.9447 ANGLE = 58477.4568 DIHED = 77490.4404 1-4 NB = 25697.4362 1-4 EEL = 341085.7377 VDWAALS = 217034.8739 EELEC = -2801867.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 62697.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527166.7447 EKtot = 533295.9770 EPtot = -2060462.7217 BOND = 22075.5436 ANGLE = 58655.3295 DIHED = 77442.4568 1-4 NB = 25634.0196 1-4 EEL = 340919.8574 VDWAALS = 217061.4448 EELEC = -2802251.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 62698.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527166.7507 EKtot = 532661.1722 EPtot = -2059827.9229 BOND = 22126.9474 ANGLE = 58504.5576 DIHED = 77361.8156 1-4 NB = 25827.3915 1-4 EEL = 341090.0936 VDWAALS = 216431.0820 EELEC = -2801169.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 62699.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527163.1147 EKtot = 532990.7261 EPtot = -2060153.8408 BOND = 21982.6378 ANGLE = 58833.6073 DIHED = 77540.2065 1-4 NB = 25808.9124 1-4 EEL = 341113.2190 VDWAALS = 217467.0383 EELEC = -2802899.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 62700.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527168.1170 EKtot = 532914.6705 EPtot = -2060082.7875 BOND = 22041.9340 ANGLE = 58641.3790 DIHED = 77428.7884 1-4 NB = 25806.3240 1-4 EEL = 341358.3492 VDWAALS = 217060.9954 EELEC = -2802420.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 62701.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527157.9084 EKtot = 532540.7179 EPtot = -2059698.6263 BOND = 22275.7760 ANGLE = 58762.2863 DIHED = 77335.1997 1-4 NB = 25635.9809 1-4 EEL = 341322.0444 VDWAALS = 218114.1013 EELEC = -2803144.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 62702.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527163.6941 EKtot = 533204.8584 EPtot = -2060368.5525 BOND = 22240.9288 ANGLE = 58552.1569 DIHED = 77498.9130 1-4 NB = 25646.9829 1-4 EEL = 340938.9230 VDWAALS = 217642.3414 EELEC = -2802888.7985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 62703.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527163.5339 EKtot = 532985.5465 EPtot = -2060149.0804 BOND = 22062.7692 ANGLE = 58665.8723 DIHED = 77375.1559 1-4 NB = 25709.2899 1-4 EEL = 341183.7978 VDWAALS = 217031.9196 EELEC = -2802177.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 62704.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527164.2559 EKtot = 532666.9717 EPtot = -2059831.2276 BOND = 22292.8888 ANGLE = 57967.6749 DIHED = 77207.8190 1-4 NB = 25808.4956 1-4 EEL = 341040.2063 VDWAALS = 217234.8178 EELEC = -2801383.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 62705.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527153.5887 EKtot = 532139.4332 EPtot = -2059293.0220 BOND = 22278.2050 ANGLE = 58908.0640 DIHED = 77545.8815 1-4 NB = 25451.3702 1-4 EEL = 340848.7113 VDWAALS = 217696.3721 EELEC = -2802021.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 62706.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527161.0236 EKtot = 532836.6387 EPtot = -2059997.6623 BOND = 22031.0745 ANGLE = 58752.3289 DIHED = 77315.9228 1-4 NB = 25716.2854 1-4 EEL = 341372.8648 VDWAALS = 217871.6042 EELEC = -2803057.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 62707.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527162.7279 EKtot = 532957.5255 EPtot = -2060120.2534 BOND = 22194.4698 ANGLE = 58716.4967 DIHED = 77500.6078 1-4 NB = 25608.4584 1-4 EEL = 341097.1260 VDWAALS = 217583.7349 EELEC = -2802821.1470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 62708.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527167.3220 EKtot = 532852.1883 EPtot = -2060019.5103 BOND = 22211.8009 ANGLE = 58657.1139 DIHED = 77526.1046 1-4 NB = 25786.0487 1-4 EEL = 341075.5440 VDWAALS = 216320.2259 EELEC = -2801596.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 62709.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527160.9556 EKtot = 532653.8755 EPtot = -2059814.8311 BOND = 22116.9245 ANGLE = 58728.8978 DIHED = 77439.6341 1-4 NB = 25779.0007 1-4 EEL = 341240.3153 VDWAALS = 216471.1195 EELEC = -2801590.7231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 62710.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527157.8302 EKtot = 532560.6201 EPtot = -2059718.4503 BOND = 22185.5495 ANGLE = 58554.9006 DIHED = 77421.3422 1-4 NB = 25679.3066 1-4 EEL = 341249.0968 VDWAALS = 218359.0465 EELEC = -2803167.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 62711.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527163.7208 EKtot = 532612.2924 EPtot = -2059776.0132 BOND = 22035.8929 ANGLE = 58381.9047 DIHED = 77400.7337 1-4 NB = 25814.3576 1-4 EEL = 341211.3639 VDWAALS = 218141.8839 EELEC = -2802762.1499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 62712.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527156.6275 EKtot = 533140.2752 EPtot = -2060296.9026 BOND = 22069.2576 ANGLE = 58744.2889 DIHED = 77641.5069 1-4 NB = 25668.6563 1-4 EEL = 341023.9588 VDWAALS = 216724.4430 EELEC = -2802169.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 62713.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527162.4688 EKtot = 533220.5610 EPtot = -2060383.0299 BOND = 22164.2583 ANGLE = 58632.6680 DIHED = 77510.1448 1-4 NB = 25700.8704 1-4 EEL = 341069.6548 VDWAALS = 217589.8663 EELEC = -2803050.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 62714.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527163.3497 EKtot = 532955.9257 EPtot = -2060119.2754 BOND = 22038.8522 ANGLE = 58802.6191 DIHED = 77429.0171 1-4 NB = 25600.7294 1-4 EEL = 340821.1818 VDWAALS = 216610.0343 EELEC = -2801421.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 62715.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527161.4569 EKtot = 532729.0850 EPtot = -2059890.5419 BOND = 22297.0686 ANGLE = 58441.6462 DIHED = 77597.8704 1-4 NB = 25629.9856 1-4 EEL = 340920.0582 VDWAALS = 216898.9056 EELEC = -2801676.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 62716.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527166.1268 EKtot = 533457.1797 EPtot = -2060623.3065 BOND = 22028.3478 ANGLE = 58563.8061 DIHED = 77307.8452 1-4 NB = 25732.1598 1-4 EEL = 341151.4354 VDWAALS = 216858.0309 EELEC = -2802264.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 62717.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527161.2822 EKtot = 532601.6831 EPtot = -2059762.9653 BOND = 22119.3781 ANGLE = 58330.2549 DIHED = 77274.0386 1-4 NB = 25715.3860 1-4 EEL = 340969.9058 VDWAALS = 216990.6355 EELEC = -2801162.5642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 62718.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527161.0484 EKtot = 532599.1740 EPtot = -2059760.2224 BOND = 22202.6559 ANGLE = 58321.8868 DIHED = 77598.3540 1-4 NB = 25669.7409 1-4 EEL = 341141.2837 VDWAALS = 216557.4310 EELEC = -2801251.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 62719.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527164.8912 EKtot = 533445.6801 EPtot = -2060610.5713 BOND = 22070.7129 ANGLE = 58436.3243 DIHED = 77350.4417 1-4 NB = 25593.0124 1-4 EEL = 341319.0643 VDWAALS = 217627.2822 EELEC = -2803007.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 62720.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527163.3772 EKtot = 533715.6135 EPtot = -2060878.9907 BOND = 21805.6467 ANGLE = 58497.6655 DIHED = 77335.9928 1-4 NB = 25655.7025 1-4 EEL = 341374.8140 VDWAALS = 217093.7589 EELEC = -2802642.5712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 62721.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527161.2897 EKtot = 533617.2453 EPtot = -2060778.5350 BOND = 22027.9489 ANGLE = 58792.4605 DIHED = 77413.6324 1-4 NB = 25692.9644 1-4 EEL = 340971.1741 VDWAALS = 218360.1604 EELEC = -2804036.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 62722.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527167.5222 EKtot = 532824.3842 EPtot = -2059991.9064 BOND = 22088.5903 ANGLE = 58635.0935 DIHED = 77278.0440 1-4 NB = 25727.2864 1-4 EEL = 340993.7394 VDWAALS = 216594.8263 EELEC = -2801309.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 62723.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527163.6885 EKtot = 532327.7143 EPtot = -2059491.4028 BOND = 21989.0973 ANGLE = 58712.6462 DIHED = 77354.3484 1-4 NB = 25822.1692 1-4 EEL = 341250.0416 VDWAALS = 216165.0604 EELEC = -2800784.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 62724.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527166.8833 EKtot = 532953.5026 EPtot = -2060120.3859 BOND = 22175.8761 ANGLE = 58161.6499 DIHED = 77480.0689 1-4 NB = 25866.8222 1-4 EEL = 341340.7817 VDWAALS = 217729.8305 EELEC = -2802875.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 62725.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527161.3722 EKtot = 532892.0797 EPtot = -2060053.4520 BOND = 22192.8770 ANGLE = 58612.8880 DIHED = 77435.5457 1-4 NB = 25708.2972 1-4 EEL = 341147.2271 VDWAALS = 217329.5059 EELEC = -2802479.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 62726.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527164.4781 EKtot = 532656.1781 EPtot = -2059820.6562 BOND = 22395.0700 ANGLE = 58399.8561 DIHED = 77391.0802 1-4 NB = 25499.9773 1-4 EEL = 341096.4855 VDWAALS = 217327.2326 EELEC = -2801930.3579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 62727.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527161.3941 EKtot = 532619.5336 EPtot = -2059780.9277 BOND = 22421.5948 ANGLE = 58513.5485 DIHED = 77397.0338 1-4 NB = 25498.4503 1-4 EEL = 341026.6041 VDWAALS = 216105.0461 EELEC = -2800743.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 62728.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527162.3361 EKtot = 532619.6071 EPtot = -2059781.9432 BOND = 22159.3841 ANGLE = 58592.1800 DIHED = 77460.2275 1-4 NB = 25603.5932 1-4 EEL = 341308.8320 VDWAALS = 217142.4222 EELEC = -2802048.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 62729.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527165.4824 EKtot = 532264.6424 EPtot = -2059430.1248 BOND = 22100.6424 ANGLE = 58659.4015 DIHED = 77383.6286 1-4 NB = 25700.6668 1-4 EEL = 341353.6399 VDWAALS = 215224.4922 EELEC = -2799852.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 62730.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527159.1153 EKtot = 532978.6698 EPtot = -2060137.7851 BOND = 22041.2895 ANGLE = 59032.6560 DIHED = 77390.2744 1-4 NB = 25727.8090 1-4 EEL = 340909.0476 VDWAALS = 216370.5830 EELEC = -2801609.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 62731.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527154.8516 EKtot = 533112.6788 EPtot = -2060267.5303 BOND = 22373.7732 ANGLE = 58878.6352 DIHED = 77543.7580 1-4 NB = 25626.2178 1-4 EEL = 341142.4630 VDWAALS = 216509.6882 EELEC = -2802342.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 62732.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527159.1079 EKtot = 532690.2797 EPtot = -2059849.3876 BOND = 22279.9547 ANGLE = 58730.5156 DIHED = 77512.2990 1-4 NB = 25716.7786 1-4 EEL = 340966.9601 VDWAALS = 216946.6894 EELEC = -2802002.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 62733.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527169.6785 EKtot = 533115.1966 EPtot = -2060284.8750 BOND = 21887.9745 ANGLE = 58599.4062 DIHED = 77358.1718 1-4 NB = 25731.5667 1-4 EEL = 341202.1636 VDWAALS = 216776.2572 EELEC = -2801840.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 62734.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527160.4252 EKtot = 532740.6401 EPtot = -2059901.0654 BOND = 21921.3769 ANGLE = 58976.1453 DIHED = 77341.9141 1-4 NB = 25674.4732 1-4 EEL = 341197.5790 VDWAALS = 216716.8543 EELEC = -2801729.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 62735.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527164.3333 EKtot = 532773.1061 EPtot = -2059937.4394 BOND = 21911.0369 ANGLE = 58944.8136 DIHED = 77430.8921 1-4 NB = 25706.2989 1-4 EEL = 341302.6548 VDWAALS = 217848.8956 EELEC = -2803082.0312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 62736.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527164.6119 EKtot = 533132.5910 EPtot = -2060297.2030 BOND = 22132.0527 ANGLE = 58403.2395 DIHED = 77530.4282 1-4 NB = 25610.6590 1-4 EEL = 340928.5414 VDWAALS = 216774.8535 EELEC = -2801676.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 62737.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527159.5774 EKtot = 532920.5171 EPtot = -2060080.0945 BOND = 22235.7297 ANGLE = 58440.5280 DIHED = 77558.2191 1-4 NB = 25623.0025 1-4 EEL = 341010.5221 VDWAALS = 217319.9342 EELEC = -2802268.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 62738.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527158.0808 EKtot = 532777.4561 EPtot = -2059935.5369 BOND = 22070.5599 ANGLE = 58586.5973 DIHED = 77558.4720 1-4 NB = 25733.5408 1-4 EEL = 341051.7123 VDWAALS = 216384.0434 EELEC = -2801320.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 62739.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527158.1809 EKtot = 533520.0887 EPtot = -2060678.2696 BOND = 22146.9139 ANGLE = 58341.4121 DIHED = 77593.7560 1-4 NB = 25625.2987 1-4 EEL = 341148.2898 VDWAALS = 217764.2046 EELEC = -2803298.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 62740.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527156.1757 EKtot = 532836.0443 EPtot = -2059992.2201 BOND = 22131.3052 ANGLE = 58715.8337 DIHED = 77434.1791 1-4 NB = 25784.3268 1-4 EEL = 341068.5722 VDWAALS = 218084.2053 EELEC = -2803210.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 62741.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527153.6557 EKtot = 533395.9917 EPtot = -2060549.6474 BOND = 22076.2645 ANGLE = 58448.5515 DIHED = 77423.3978 1-4 NB = 25680.9987 1-4 EEL = 341217.3969 VDWAALS = 219129.1448 EELEC = -2804525.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 62742.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527155.9300 EKtot = 533076.0501 EPtot = -2060231.9801 BOND = 22191.0591 ANGLE = 58593.1300 DIHED = 77479.9032 1-4 NB = 25638.9154 1-4 EEL = 341128.4970 VDWAALS = 216260.8619 EELEC = -2801524.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 62743.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527157.7823 EKtot = 532854.5258 EPtot = -2060012.3081 BOND = 22030.9205 ANGLE = 58474.0089 DIHED = 77431.6616 1-4 NB = 25663.9281 1-4 EEL = 341310.0157 VDWAALS = 217586.8958 EELEC = -2802509.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 62744.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527165.8600 EKtot = 532914.1495 EPtot = -2060080.0095 BOND = 21880.7731 ANGLE = 58370.3636 DIHED = 77465.8820 1-4 NB = 25665.4232 1-4 EEL = 341130.5871 VDWAALS = 217233.5369 EELEC = -2801826.5756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 62745.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527165.4243 EKtot = 532573.1335 EPtot = -2059738.5579 BOND = 22308.3118 ANGLE = 58536.2616 DIHED = 77402.2671 1-4 NB = 25548.6540 1-4 EEL = 341067.3698 VDWAALS = 216229.4996 EELEC = -2800830.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 62746.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1527168.1008 EKtot = 533660.6924 EPtot = -2060828.7932 BOND = 22134.7398 ANGLE = 58247.4507 DIHED = 77402.4911 1-4 NB = 25728.2779 1-4 EEL = 341063.3424 VDWAALS = 216928.9141 EELEC = -2802334.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 62747.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527155.4925 EKtot = 531994.3960 EPtot = -2059149.8885 BOND = 21883.1142 ANGLE = 58601.2143 DIHED = 77554.4970 1-4 NB = 25734.2073 1-4 EEL = 341191.8305 VDWAALS = 216875.9362 EELEC = -2800990.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 62748.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527158.8693 EKtot = 533396.4805 EPtot = -2060555.3498 BOND = 21976.1225 ANGLE = 58499.9706 DIHED = 77648.3983 1-4 NB = 25666.5081 1-4 EEL = 341066.9188 VDWAALS = 216929.2648 EELEC = -2802342.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 62749.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527158.1463 EKtot = 532756.0281 EPtot = -2059914.1744 BOND = 22298.6385 ANGLE = 58509.7581 DIHED = 77477.0476 1-4 NB = 25571.3958 1-4 EEL = 340868.5854 VDWAALS = 217423.7301 EELEC = -2802063.3299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 62750.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527160.7917 EKtot = 533345.9494 EPtot = -2060506.7411 BOND = 21926.8179 ANGLE = 58604.3106 DIHED = 77492.6606 1-4 NB = 25684.6507 1-4 EEL = 341056.0454 VDWAALS = 217454.8439 EELEC = -2802726.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 62751.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527164.6168 EKtot = 532341.0764 EPtot = -2059505.6932 BOND = 22113.0551 ANGLE = 58218.3712 DIHED = 77697.1945 1-4 NB = 25765.6196 1-4 EEL = 341101.5395 VDWAALS = 216827.1520 EELEC = -2801228.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 62752.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527165.3353 EKtot = 532268.3739 EPtot = -2059433.7092 BOND = 22181.4767 ANGLE = 58618.0479 DIHED = 77484.7717 1-4 NB = 25724.8416 1-4 EEL = 341210.2369 VDWAALS = 216399.1782 EELEC = -2801052.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 62753.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527160.3305 EKtot = 532418.7323 EPtot = -2059579.0627 BOND = 21939.6590 ANGLE = 58478.5707 DIHED = 77410.1562 1-4 NB = 25713.6836 1-4 EEL = 341277.2141 VDWAALS = 216090.1560 EELEC = -2800488.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 62754.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527158.5763 EKtot = 533302.0640 EPtot = -2060460.6402 BOND = 22030.8102 ANGLE = 58407.5310 DIHED = 77287.8734 1-4 NB = 25615.9290 1-4 EEL = 341087.4635 VDWAALS = 217530.9457 EELEC = -2802421.1931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 62755.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527155.9085 EKtot = 532975.0747 EPtot = -2060130.9831 BOND = 22250.3923 ANGLE = 58697.9958 DIHED = 77395.1001 1-4 NB = 25643.1651 1-4 EEL = 341033.0794 VDWAALS = 216717.1834 EELEC = -2801867.8994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 62756.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527162.5194 EKtot = 533671.5399 EPtot = -2060834.0593 BOND = 21856.3832 ANGLE = 58558.1127 DIHED = 77485.2631 1-4 NB = 25685.4448 1-4 EEL = 341030.6318 VDWAALS = 216379.9191 EELEC = -2801829.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 62757.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527160.8205 EKtot = 532847.5117 EPtot = -2060008.3322 BOND = 22051.3283 ANGLE = 58467.3295 DIHED = 77480.8955 1-4 NB = 25672.0697 1-4 EEL = 341107.5095 VDWAALS = 216034.7576 EELEC = -2800822.2223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 62758.000 TEMP(K) = 349.42 PRESS = 0.0 Etot = -1527159.7184 EKtot = 534512.6975 EPtot = -2061672.4159 BOND = 22021.1239 ANGLE = 58453.9244 DIHED = 77300.1087 1-4 NB = 25743.1700 1-4 EEL = 341098.6854 VDWAALS = 217340.3835 EELEC = -2803629.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 62759.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527156.5550 EKtot = 532564.5193 EPtot = -2059721.0743 BOND = 22098.2335 ANGLE = 58706.4451 DIHED = 77390.2200 1-4 NB = 25620.7302 1-4 EEL = 341263.8922 VDWAALS = 216451.6237 EELEC = -2801252.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 62760.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527161.9878 EKtot = 533104.6740 EPtot = -2060266.6617 BOND = 22101.1363 ANGLE = 58429.0982 DIHED = 77319.5192 1-4 NB = 25720.8507 1-4 EEL = 341056.3393 VDWAALS = 216059.2698 EELEC = -2800952.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 62761.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527156.7067 EKtot = 532975.1549 EPtot = -2060131.8616 BOND = 22005.3592 ANGLE = 58367.8766 DIHED = 77552.0143 1-4 NB = 25724.2773 1-4 EEL = 341172.4410 VDWAALS = 216540.6016 EELEC = -2801494.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 62762.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527155.2169 EKtot = 532773.7561 EPtot = -2059928.9730 BOND = 22225.2783 ANGLE = 58854.8408 DIHED = 77531.0588 1-4 NB = 25649.2239 1-4 EEL = 340769.0758 VDWAALS = 217529.6092 EELEC = -2802488.0598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 62763.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527164.7053 EKtot = 533276.1435 EPtot = -2060440.8488 BOND = 22291.7120 ANGLE = 58502.2212 DIHED = 77400.4962 1-4 NB = 25670.7691 1-4 EEL = 341133.0308 VDWAALS = 216782.8307 EELEC = -2802221.9088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 62764.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527169.0754 EKtot = 532472.7017 EPtot = -2059641.7771 BOND = 22118.3727 ANGLE = 58823.0553 DIHED = 77385.1097 1-4 NB = 25648.9057 1-4 EEL = 340882.0443 VDWAALS = 216095.4896 EELEC = -2800594.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 62765.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527161.9580 EKtot = 532587.2544 EPtot = -2059749.2125 BOND = 22234.8087 ANGLE = 58710.6334 DIHED = 77362.5471 1-4 NB = 25541.6592 1-4 EEL = 340719.7693 VDWAALS = 216738.7790 EELEC = -2801057.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 62766.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527164.0810 EKtot = 532708.9217 EPtot = -2059873.0027 BOND = 22063.7629 ANGLE = 58516.4261 DIHED = 77391.9413 1-4 NB = 25580.0827 1-4 EEL = 340688.1032 VDWAALS = 218022.6477 EELEC = -2802135.9666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 62767.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1527162.8957 EKtot = 534042.0659 EPtot = -2061204.9616 BOND = 22209.1401 ANGLE = 58512.3879 DIHED = 77449.8373 1-4 NB = 25599.8632 1-4 EEL = 340931.2883 VDWAALS = 217318.4770 EELEC = -2803225.9554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 62768.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527162.2450 EKtot = 533261.7102 EPtot = -2060423.9552 BOND = 22097.9040 ANGLE = 58903.2957 DIHED = 77353.8725 1-4 NB = 25620.0119 1-4 EEL = 340930.9329 VDWAALS = 216871.6373 EELEC = -2802201.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 62769.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527163.8800 EKtot = 532889.2691 EPtot = -2060053.1491 BOND = 21969.7329 ANGLE = 58651.2356 DIHED = 77368.7487 1-4 NB = 25640.8570 1-4 EEL = 341040.6862 VDWAALS = 216508.0590 EELEC = -2801232.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 62770.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527158.6330 EKtot = 532385.5150 EPtot = -2059544.1480 BOND = 21977.3900 ANGLE = 58731.4486 DIHED = 77305.3205 1-4 NB = 25713.6717 1-4 EEL = 341171.6832 VDWAALS = 217337.8081 EELEC = -2801781.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 62771.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527164.4225 EKtot = 533524.6558 EPtot = -2060689.0783 BOND = 21874.8725 ANGLE = 58629.9600 DIHED = 77365.7681 1-4 NB = 25720.7619 1-4 EEL = 340866.5883 VDWAALS = 217619.4350 EELEC = -2802766.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 62772.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527157.7682 EKtot = 533200.6719 EPtot = -2060358.4401 BOND = 22171.9518 ANGLE = 58628.8100 DIHED = 77280.5158 1-4 NB = 25672.5493 1-4 EEL = 340947.9760 VDWAALS = 217257.6906 EELEC = -2802317.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 62773.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527165.3082 EKtot = 533252.9276 EPtot = -2060418.2358 BOND = 22116.3386 ANGLE = 58634.0265 DIHED = 77368.4839 1-4 NB = 25699.7532 1-4 EEL = 340648.6173 VDWAALS = 216924.5102 EELEC = -2801809.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 62774.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527159.5556 EKtot = 532446.6723 EPtot = -2059606.2279 BOND = 22041.6104 ANGLE = 58443.7247 DIHED = 77349.0176 1-4 NB = 25632.7649 1-4 EEL = 341135.4979 VDWAALS = 215210.7167 EELEC = -2799419.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 62775.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527159.5997 EKtot = 532951.1055 EPtot = -2060110.7052 BOND = 22005.5294 ANGLE = 58590.4414 DIHED = 77430.5650 1-4 NB = 25733.7418 1-4 EEL = 340839.1135 VDWAALS = 216689.5354 EELEC = -2801399.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 62776.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527159.9962 EKtot = 533059.6008 EPtot = -2060219.5970 BOND = 22176.3333 ANGLE = 58351.3150 DIHED = 77440.5826 1-4 NB = 25776.9085 1-4 EEL = 341125.6644 VDWAALS = 217871.4852 EELEC = -2802961.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 62777.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527159.5435 EKtot = 532505.2767 EPtot = -2059664.8202 BOND = 21952.2493 ANGLE = 58552.8398 DIHED = 77622.5355 1-4 NB = 25687.7949 1-4 EEL = 341241.3818 VDWAALS = 217706.9358 EELEC = -2802428.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 62778.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527155.4329 EKtot = 533065.3239 EPtot = -2060220.7569 BOND = 22125.9866 ANGLE = 58888.8361 DIHED = 77262.0815 1-4 NB = 25584.8299 1-4 EEL = 340820.9499 VDWAALS = 218302.2470 EELEC = -2803205.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 62779.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527160.2610 EKtot = 533349.8798 EPtot = -2060510.1409 BOND = 22000.9175 ANGLE = 58615.4090 DIHED = 77373.0886 1-4 NB = 25686.0120 1-4 EEL = 340892.6939 VDWAALS = 216672.0151 EELEC = -2801750.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 62780.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527156.3528 EKtot = 532846.4630 EPtot = -2060002.8158 BOND = 21918.6971 ANGLE = 58892.4709 DIHED = 77488.8820 1-4 NB = 25693.9421 1-4 EEL = 340988.2408 VDWAALS = 217082.9475 EELEC = -2802067.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 62781.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527156.3537 EKtot = 533172.7521 EPtot = -2060329.1058 BOND = 22082.6338 ANGLE = 59078.2706 DIHED = 77389.9298 1-4 NB = 25617.0697 1-4 EEL = 340957.7327 VDWAALS = 216140.8864 EELEC = -2801595.6288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 62782.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527147.8150 EKtot = 532891.0771 EPtot = -2060038.8921 BOND = 22071.3542 ANGLE = 58983.7462 DIHED = 77515.7157 1-4 NB = 25607.1399 1-4 EEL = 340947.1052 VDWAALS = 218176.6106 EELEC = -2803340.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 62783.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527160.8950 EKtot = 532921.9342 EPtot = -2060082.8292 BOND = 22201.6079 ANGLE = 58746.7349 DIHED = 77364.1093 1-4 NB = 25618.5968 1-4 EEL = 340996.9909 VDWAALS = 217729.7795 EELEC = -2802740.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 62784.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527158.5474 EKtot = 533451.3382 EPtot = -2060609.8856 BOND = 22203.8420 ANGLE = 58667.2149 DIHED = 77477.8554 1-4 NB = 25605.9189 1-4 EEL = 340908.5262 VDWAALS = 218165.7257 EELEC = -2803638.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 62785.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527156.0577 EKtot = 532581.5329 EPtot = -2059737.5906 BOND = 22240.3931 ANGLE = 58707.3568 DIHED = 77546.2987 1-4 NB = 25812.1213 1-4 EEL = 341236.7383 VDWAALS = 216158.3857 EELEC = -2801438.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 62786.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527160.2326 EKtot = 532971.6907 EPtot = -2060131.9232 BOND = 21983.6329 ANGLE = 58797.9984 DIHED = 77340.0432 1-4 NB = 25482.6954 1-4 EEL = 340989.0850 VDWAALS = 216421.0573 EELEC = -2801146.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 62787.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1527162.5947 EKtot = 534043.2029 EPtot = -2061205.7976 BOND = 21909.9054 ANGLE = 58510.5067 DIHED = 77311.6753 1-4 NB = 25724.5218 1-4 EEL = 341153.9534 VDWAALS = 218183.1040 EELEC = -2803999.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 62788.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527156.8649 EKtot = 533066.1854 EPtot = -2060223.0503 BOND = 22120.7440 ANGLE = 58537.6729 DIHED = 77493.7319 1-4 NB = 25571.3275 1-4 EEL = 341166.6431 VDWAALS = 217662.5928 EELEC = -2802775.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 62789.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527160.7356 EKtot = 532994.4168 EPtot = -2060155.1523 BOND = 22142.9588 ANGLE = 58502.4739 DIHED = 77462.3608 1-4 NB = 25616.8577 1-4 EEL = 341175.5738 VDWAALS = 217847.5743 EELEC = -2802902.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 62790.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527158.4573 EKtot = 532685.4599 EPtot = -2059843.9172 BOND = 22187.2519 ANGLE = 58584.7157 DIHED = 77314.7421 1-4 NB = 25687.1654 1-4 EEL = 340699.5717 VDWAALS = 219146.8262 EELEC = -2803464.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 62791.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527167.1057 EKtot = 532899.0722 EPtot = -2060066.1779 BOND = 22078.3107 ANGLE = 58606.5594 DIHED = 77350.6352 1-4 NB = 25709.3755 1-4 EEL = 341019.4080 VDWAALS = 217021.4655 EELEC = -2801851.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 62792.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527157.1296 EKtot = 532502.7404 EPtot = -2059659.8700 BOND = 22385.9088 ANGLE = 58521.2795 DIHED = 77592.7810 1-4 NB = 25722.8456 1-4 EEL = 340813.3411 VDWAALS = 217534.4514 EELEC = -2802230.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 62793.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527155.5152 EKtot = 532883.7416 EPtot = -2060039.2568 BOND = 22068.9594 ANGLE = 58658.4403 DIHED = 77555.8304 1-4 NB = 25623.8928 1-4 EEL = 340828.5830 VDWAALS = 216521.0034 EELEC = -2801295.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 62794.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1527159.0156 EKtot = 533901.1898 EPtot = -2061060.2054 BOND = 21921.5893 ANGLE = 58525.1030 DIHED = 77542.6410 1-4 NB = 25827.2322 1-4 EEL = 341206.7660 VDWAALS = 216891.9880 EELEC = -2802975.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 62795.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527160.7480 EKtot = 532612.9504 EPtot = -2059773.6984 BOND = 22362.5288 ANGLE = 58343.3587 DIHED = 77393.7577 1-4 NB = 25563.6283 1-4 EEL = 341195.3533 VDWAALS = 217521.6104 EELEC = -2802153.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 62796.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527150.6726 EKtot = 532166.1236 EPtot = -2059316.7962 BOND = 22375.6330 ANGLE = 59036.8939 DIHED = 77210.7894 1-4 NB = 25778.0605 1-4 EEL = 341068.8214 VDWAALS = 218205.5725 EELEC = -2802992.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 62797.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527158.3948 EKtot = 533015.1259 EPtot = -2060173.5208 BOND = 21912.4919 ANGLE = 58624.6179 DIHED = 77412.1024 1-4 NB = 25745.0476 1-4 EEL = 341267.8326 VDWAALS = 216910.8609 EELEC = -2802046.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 62798.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527155.3065 EKtot = 532649.2103 EPtot = -2059804.5168 BOND = 22199.0122 ANGLE = 58337.0701 DIHED = 77670.1900 1-4 NB = 25618.1218 1-4 EEL = 341111.0090 VDWAALS = 218337.6747 EELEC = -2803077.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 62799.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1527161.4525 EKtot = 534126.1093 EPtot = -2061287.5617 BOND = 22060.7515 ANGLE = 58155.6339 DIHED = 77397.2959 1-4 NB = 25669.8724 1-4 EEL = 341244.8732 VDWAALS = 217365.7633 EELEC = -2803181.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 62800.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527152.4613 EKtot = 532890.5841 EPtot = -2060043.0454 BOND = 22259.5838 ANGLE = 58721.9265 DIHED = 77444.4349 1-4 NB = 25639.7953 1-4 EEL = 341377.9481 VDWAALS = 217583.6429 EELEC = -2803070.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 62801.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527157.7916 EKtot = 532788.2338 EPtot = -2059946.0254 BOND = 22194.0085 ANGLE = 58384.1010 DIHED = 77617.2893 1-4 NB = 25550.3295 1-4 EEL = 340908.5613 VDWAALS = 216725.0387 EELEC = -2801325.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 62802.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527151.6704 EKtot = 533006.1643 EPtot = -2060157.8347 BOND = 22105.8611 ANGLE = 58557.6045 DIHED = 77341.9126 1-4 NB = 25770.0102 1-4 EEL = 341389.4997 VDWAALS = 216196.8619 EELEC = -2801519.5847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 62803.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527156.9506 EKtot = 532885.6715 EPtot = -2060042.6221 BOND = 21940.4230 ANGLE = 58873.4094 DIHED = 77367.4226 1-4 NB = 25684.0561 1-4 EEL = 340981.4010 VDWAALS = 215971.4333 EELEC = -2800860.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 62804.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527155.2415 EKtot = 532812.9653 EPtot = -2059968.2067 BOND = 22229.7808 ANGLE = 58467.8647 DIHED = 77305.8865 1-4 NB = 25785.6246 1-4 EEL = 341388.3213 VDWAALS = 217509.4999 EELEC = -2802655.1845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 62805.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527157.3904 EKtot = 532843.6893 EPtot = -2060001.0796 BOND = 21975.2737 ANGLE = 58393.8983 DIHED = 77522.8774 1-4 NB = 25782.6646 1-4 EEL = 341300.8764 VDWAALS = 217945.9139 EELEC = -2802922.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 62806.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527156.8884 EKtot = 533112.0721 EPtot = -2060268.9606 BOND = 22307.6858 ANGLE = 58610.7550 DIHED = 77526.5597 1-4 NB = 25593.8308 1-4 EEL = 341066.2514 VDWAALS = 217140.7440 EELEC = -2802514.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 62807.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527158.1262 EKtot = 532789.4735 EPtot = -2059947.5997 BOND = 22059.8668 ANGLE = 58806.0697 DIHED = 77289.3233 1-4 NB = 25731.7077 1-4 EEL = 341037.7245 VDWAALS = 216271.6454 EELEC = -2801143.9372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 62808.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1527158.5822 EKtot = 533951.6941 EPtot = -2061110.2763 BOND = 22099.7303 ANGLE = 58187.3942 DIHED = 77481.6963 1-4 NB = 25624.2160 1-4 EEL = 341228.1577 VDWAALS = 216988.0918 EELEC = -2802719.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 62809.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527153.8590 EKtot = 532524.3759 EPtot = -2059678.2348 BOND = 22076.7883 ANGLE = 58868.9335 DIHED = 77511.0596 1-4 NB = 25520.8814 1-4 EEL = 340894.0052 VDWAALS = 217751.6266 EELEC = -2802301.5294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 62810.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527154.5394 EKtot = 532560.8627 EPtot = -2059715.4021 BOND = 22044.6897 ANGLE = 58684.6190 DIHED = 77409.7844 1-4 NB = 25816.2236 1-4 EEL = 341350.9367 VDWAALS = 218370.6509 EELEC = -2803392.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 62811.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527156.2265 EKtot = 532218.8864 EPtot = -2059375.1129 BOND = 22152.4822 ANGLE = 58823.7793 DIHED = 77438.7934 1-4 NB = 25730.4695 1-4 EEL = 341264.5698 VDWAALS = 217602.3682 EELEC = -2802387.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 62812.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527158.7520 EKtot = 533562.7772 EPtot = -2060721.5293 BOND = 21991.1013 ANGLE = 58670.6980 DIHED = 77479.4095 1-4 NB = 25712.1041 1-4 EEL = 341322.0910 VDWAALS = 218268.7181 EELEC = -2804165.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 62813.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527162.6239 EKtot = 532413.4286 EPtot = -2059576.0525 BOND = 22213.4270 ANGLE = 58490.3156 DIHED = 77398.9978 1-4 NB = 25660.8718 1-4 EEL = 340929.1603 VDWAALS = 217243.9888 EELEC = -2801512.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 62814.000 TEMP(K) = 349.13 PRESS = 0.0 Etot = -1527163.4703 EKtot = 534071.6393 EPtot = -2061235.1096 BOND = 21968.2101 ANGLE = 58477.1314 DIHED = 77291.2722 1-4 NB = 25744.2247 1-4 EEL = 341093.1477 VDWAALS = 217309.1290 EELEC = -2803118.2248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 62815.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527161.8121 EKtot = 532982.4896 EPtot = -2060144.3017 BOND = 22321.8280 ANGLE = 58437.9510 DIHED = 77571.1360 1-4 NB = 25676.7977 1-4 EEL = 341056.2920 VDWAALS = 218497.2788 EELEC = -2803705.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 62816.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527165.4931 EKtot = 533014.8248 EPtot = -2060180.3179 BOND = 21817.9035 ANGLE = 58246.7731 DIHED = 77398.1504 1-4 NB = 25755.6012 1-4 EEL = 341452.9606 VDWAALS = 216490.3593 EELEC = -2801342.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 62817.000 TEMP(K) = 347.53 PRESS = 0.0 Etot = -1527161.3288 EKtot = 531633.2078 EPtot = -2058794.5366 BOND = 22128.4478 ANGLE = 58812.5138 DIHED = 77440.5973 1-4 NB = 25727.5661 1-4 EEL = 341028.5084 VDWAALS = 215685.0426 EELEC = -2799617.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 62818.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527162.8353 EKtot = 533129.3269 EPtot = -2060292.1622 BOND = 22100.4863 ANGLE = 58721.9285 DIHED = 77268.3168 1-4 NB = 25603.9910 1-4 EEL = 341042.9521 VDWAALS = 217443.4665 EELEC = -2802473.3034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 62819.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527159.1499 EKtot = 532268.1131 EPtot = -2059427.2630 BOND = 22089.8174 ANGLE = 58736.2084 DIHED = 77321.5458 1-4 NB = 25621.9050 1-4 EEL = 341275.6324 VDWAALS = 217331.4560 EELEC = -2801803.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 62820.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527159.0810 EKtot = 533610.6524 EPtot = -2060769.7334 BOND = 22136.4701 ANGLE = 58508.1839 DIHED = 77417.3647 1-4 NB = 25726.7240 1-4 EEL = 341472.7099 VDWAALS = 217358.7157 EELEC = -2803389.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 62821.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527160.3095 EKtot = 533129.8925 EPtot = -2060290.2020 BOND = 22020.4979 ANGLE = 58641.8584 DIHED = 77447.4402 1-4 NB = 25674.9614 1-4 EEL = 341205.8222 VDWAALS = 217303.3196 EELEC = -2802584.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 62822.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527159.2580 EKtot = 532931.5731 EPtot = -2060090.8311 BOND = 22030.7963 ANGLE = 58836.6716 DIHED = 77385.2066 1-4 NB = 25601.8079 1-4 EEL = 341214.4651 VDWAALS = 217758.9159 EELEC = -2802918.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 62823.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527158.5231 EKtot = 533022.6614 EPtot = -2060181.1846 BOND = 22262.7851 ANGLE = 58882.1803 DIHED = 77363.0852 1-4 NB = 25737.2510 1-4 EEL = 341442.0901 VDWAALS = 216668.2291 EELEC = -2802536.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 62824.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527155.9527 EKtot = 532751.3757 EPtot = -2059907.3284 BOND = 21923.8804 ANGLE = 58739.3828 DIHED = 77524.8893 1-4 NB = 25724.5665 1-4 EEL = 341319.3635 VDWAALS = 217128.1563 EELEC = -2802267.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 62825.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527163.3095 EKtot = 532825.9278 EPtot = -2059989.2373 BOND = 22095.8584 ANGLE = 58557.2929 DIHED = 77331.3288 1-4 NB = 25718.3633 1-4 EEL = 341642.8058 VDWAALS = 217090.6973 EELEC = -2802425.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 62826.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527150.9635 EKtot = 533262.4100 EPtot = -2060413.3735 BOND = 22292.0051 ANGLE = 58453.9504 DIHED = 77314.2274 1-4 NB = 25686.4425 1-4 EEL = 341280.8409 VDWAALS = 218355.8565 EELEC = -2803796.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 62827.000 TEMP(K) = 347.59 PRESS = 0.0 Etot = -1527153.3026 EKtot = 531725.7251 EPtot = -2058879.0277 BOND = 22166.5718 ANGLE = 58636.7966 DIHED = 77579.4076 1-4 NB = 25736.2045 1-4 EEL = 341513.7534 VDWAALS = 218174.0784 EELEC = -2802685.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 62828.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527157.8413 EKtot = 532995.5229 EPtot = -2060153.3643 BOND = 21913.3182 ANGLE = 58684.2508 DIHED = 77304.9312 1-4 NB = 25730.6460 1-4 EEL = 341281.4010 VDWAALS = 217639.0474 EELEC = -2802706.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 62829.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527165.3111 EKtot = 533336.7775 EPtot = -2060502.0886 BOND = 22006.4030 ANGLE = 58432.6387 DIHED = 77423.1239 1-4 NB = 25714.3309 1-4 EEL = 340935.1413 VDWAALS = 217057.8631 EELEC = -2802071.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 62830.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527165.8949 EKtot = 533489.1496 EPtot = -2060655.0445 BOND = 21802.2046 ANGLE = 58607.1128 DIHED = 77432.8553 1-4 NB = 25674.8522 1-4 EEL = 341331.8756 VDWAALS = 217245.0949 EELEC = -2802749.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 62831.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527158.6303 EKtot = 532631.9066 EPtot = -2059790.5369 BOND = 22242.5930 ANGLE = 58780.0916 DIHED = 77473.6031 1-4 NB = 25613.3119 1-4 EEL = 341038.0566 VDWAALS = 217360.8446 EELEC = -2802299.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 62832.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527160.4894 EKtot = 533561.5587 EPtot = -2060722.0480 BOND = 22242.8334 ANGLE = 58595.2216 DIHED = 77408.8246 1-4 NB = 25596.1853 1-4 EEL = 340903.1551 VDWAALS = 216802.2591 EELEC = -2802270.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 62833.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527153.7331 EKtot = 532301.4704 EPtot = -2059455.2034 BOND = 22444.9149 ANGLE = 58560.2011 DIHED = 77425.0754 1-4 NB = 25701.0699 1-4 EEL = 341023.9374 VDWAALS = 217049.7515 EELEC = -2801660.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 62834.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527157.9379 EKtot = 533307.8474 EPtot = -2060465.7853 BOND = 22197.6934 ANGLE = 58560.5468 DIHED = 77408.1081 1-4 NB = 25634.3553 1-4 EEL = 341214.5504 VDWAALS = 216266.6586 EELEC = -2801747.6979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 62835.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527166.9609 EKtot = 533237.9473 EPtot = -2060404.9082 BOND = 22118.0192 ANGLE = 58720.1546 DIHED = 77488.0976 1-4 NB = 25684.4016 1-4 EEL = 341124.5033 VDWAALS = 218276.3217 EELEC = -2803816.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 62836.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527157.3992 EKtot = 532357.1882 EPtot = -2059514.5874 BOND = 22158.7919 ANGLE = 58894.9958 DIHED = 77347.9321 1-4 NB = 25593.8797 1-4 EEL = 341411.7497 VDWAALS = 217269.2446 EELEC = -2802191.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 62837.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527158.4138 EKtot = 533119.3545 EPtot = -2060277.7683 BOND = 22103.1800 ANGLE = 58941.2772 DIHED = 77353.5596 1-4 NB = 25712.9880 1-4 EEL = 341101.6278 VDWAALS = 217312.6514 EELEC = -2802803.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 62838.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527159.5726 EKtot = 532750.6213 EPtot = -2059910.1939 BOND = 22009.1807 ANGLE = 58758.4322 DIHED = 77473.4318 1-4 NB = 25765.1431 1-4 EEL = 341316.3723 VDWAALS = 217658.9854 EELEC = -2802891.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 62839.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527159.1951 EKtot = 532771.5191 EPtot = -2059930.7142 BOND = 22202.3381 ANGLE = 58697.1719 DIHED = 77376.7342 1-4 NB = 25615.7901 1-4 EEL = 340922.1828 VDWAALS = 217684.3712 EELEC = -2802429.3024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 62840.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527158.3400 EKtot = 533004.8842 EPtot = -2060163.2242 BOND = 22011.6532 ANGLE = 58925.7965 DIHED = 77446.1318 1-4 NB = 25679.7703 1-4 EEL = 341129.5726 VDWAALS = 217178.5962 EELEC = -2802534.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 62841.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527157.4897 EKtot = 533578.6231 EPtot = -2060736.1128 BOND = 22119.1811 ANGLE = 58722.3829 DIHED = 77501.7756 1-4 NB = 25748.0175 1-4 EEL = 341105.4020 VDWAALS = 217585.2762 EELEC = -2803518.1481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 62842.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527162.6804 EKtot = 533041.4853 EPtot = -2060204.1657 BOND = 22104.6581 ANGLE = 58469.9339 DIHED = 77354.3774 1-4 NB = 25740.9734 1-4 EEL = 341118.4104 VDWAALS = 217087.8790 EELEC = -2802080.3979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 62843.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527163.4769 EKtot = 533509.5384 EPtot = -2060673.0153 BOND = 22375.4638 ANGLE = 58365.4066 DIHED = 77474.2256 1-4 NB = 25531.1856 1-4 EEL = 341023.2416 VDWAALS = 217575.2398 EELEC = -2803017.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 62844.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527163.1346 EKtot = 532591.2194 EPtot = -2059754.3541 BOND = 22091.3797 ANGLE = 58790.2333 DIHED = 77428.9789 1-4 NB = 25689.3415 1-4 EEL = 341071.2416 VDWAALS = 217731.0509 EELEC = -2802556.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 62845.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527152.7056 EKtot = 532869.4753 EPtot = -2060022.1808 BOND = 22159.5298 ANGLE = 58875.5256 DIHED = 77553.5087 1-4 NB = 25679.5724 1-4 EEL = 340813.9544 VDWAALS = 218140.8916 EELEC = -2803245.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 62846.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527159.3236 EKtot = 532302.0150 EPtot = -2059461.3386 BOND = 22177.4581 ANGLE = 58335.8581 DIHED = 77548.3465 1-4 NB = 25788.1747 1-4 EEL = 341250.0059 VDWAALS = 217485.2583 EELEC = -2802046.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 62847.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527152.0384 EKtot = 532438.2369 EPtot = -2059590.2753 BOND = 22142.3232 ANGLE = 58555.1398 DIHED = 77515.5901 1-4 NB = 25718.0464 1-4 EEL = 341161.4428 VDWAALS = 215637.6798 EELEC = -2800320.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 62848.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527150.5944 EKtot = 532759.8408 EPtot = -2059910.4352 BOND = 22032.2021 ANGLE = 58725.9440 DIHED = 77586.3684 1-4 NB = 25767.8821 1-4 EEL = 341269.7957 VDWAALS = 217035.2368 EELEC = -2802327.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 62849.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527151.6767 EKtot = 532965.4744 EPtot = -2060117.1511 BOND = 22068.6763 ANGLE = 59116.3033 DIHED = 77195.0966 1-4 NB = 25696.2831 1-4 EEL = 341132.1401 VDWAALS = 217383.1096 EELEC = -2802708.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 62850.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527154.4652 EKtot = 533228.7125 EPtot = -2060383.1777 BOND = 22234.2490 ANGLE = 58680.0857 DIHED = 77277.3142 1-4 NB = 25533.6260 1-4 EEL = 341189.2629 VDWAALS = 217285.6155 EELEC = -2802583.3309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 62851.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527155.4820 EKtot = 533102.2172 EPtot = -2060257.6992 BOND = 21987.1444 ANGLE = 58488.4247 DIHED = 77297.6648 1-4 NB = 25716.5521 1-4 EEL = 341159.9342 VDWAALS = 218657.6169 EELEC = -2803565.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 62852.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527164.6951 EKtot = 533405.7881 EPtot = -2060570.4832 BOND = 22038.4074 ANGLE = 58517.8937 DIHED = 77283.5915 1-4 NB = 25619.0602 1-4 EEL = 341255.0997 VDWAALS = 217188.8442 EELEC = -2802473.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 62853.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527156.8439 EKtot = 532067.7628 EPtot = -2059224.6067 BOND = 22192.8572 ANGLE = 58641.7004 DIHED = 77451.7980 1-4 NB = 25631.5050 1-4 EEL = 341234.2436 VDWAALS = 217522.0546 EELEC = -2801898.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 62854.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527158.9743 EKtot = 532945.7201 EPtot = -2060104.6944 BOND = 22233.6992 ANGLE = 58633.5943 DIHED = 77388.8378 1-4 NB = 25564.1849 1-4 EEL = 340876.5313 VDWAALS = 216828.2619 EELEC = -2801629.8038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 62855.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527156.6496 EKtot = 533040.4123 EPtot = -2060197.0620 BOND = 22129.5071 ANGLE = 58634.4186 DIHED = 77325.3267 1-4 NB = 25654.5316 1-4 EEL = 341267.6081 VDWAALS = 217126.7410 EELEC = -2802335.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 62856.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527165.7015 EKtot = 533539.0640 EPtot = -2060704.7655 BOND = 22118.1919 ANGLE = 58446.7462 DIHED = 77252.1268 1-4 NB = 25710.6901 1-4 EEL = 340958.4471 VDWAALS = 217698.9589 EELEC = -2802889.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 62857.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527155.4704 EKtot = 532786.3160 EPtot = -2059941.7865 BOND = 22101.8805 ANGLE = 58378.7061 DIHED = 77545.0971 1-4 NB = 25781.0983 1-4 EEL = 341077.8395 VDWAALS = 218065.3765 EELEC = -2802891.7845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 62858.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527152.3218 EKtot = 532533.0715 EPtot = -2059685.3933 BOND = 21883.2254 ANGLE = 58779.6763 DIHED = 77494.9391 1-4 NB = 25638.2918 1-4 EEL = 340934.0032 VDWAALS = 217618.5362 EELEC = -2802034.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 62859.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527150.6622 EKtot = 533078.8484 EPtot = -2060229.5107 BOND = 21977.2028 ANGLE = 58689.8743 DIHED = 77424.0238 1-4 NB = 25577.7607 1-4 EEL = 341212.9331 VDWAALS = 216733.8257 EELEC = -2801845.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 62860.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527153.6224 EKtot = 532467.6861 EPtot = -2059621.3085 BOND = 22054.0377 ANGLE = 58657.0995 DIHED = 77242.2442 1-4 NB = 25794.3291 1-4 EEL = 341258.4025 VDWAALS = 216715.9442 EELEC = -2801343.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 62861.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527160.8962 EKtot = 532880.0763 EPtot = -2060040.9725 BOND = 22039.1983 ANGLE = 58637.7146 DIHED = 77286.9125 1-4 NB = 25707.4734 1-4 EEL = 340969.9472 VDWAALS = 216967.3037 EELEC = -2801649.5223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 62862.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527159.4248 EKtot = 532487.5784 EPtot = -2059647.0033 BOND = 21923.1615 ANGLE = 58351.9464 DIHED = 77408.1543 1-4 NB = 25610.9604 1-4 EEL = 341200.9173 VDWAALS = 216203.8823 EELEC = -2800346.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 62863.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527160.9406 EKtot = 532277.0837 EPtot = -2059438.0243 BOND = 22179.1224 ANGLE = 58442.0998 DIHED = 77471.2708 1-4 NB = 25700.7440 1-4 EEL = 341288.5976 VDWAALS = 217525.5736 EELEC = -2802045.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 62864.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527156.3612 EKtot = 533388.7186 EPtot = -2060545.0798 BOND = 22190.3490 ANGLE = 58678.0211 DIHED = 77385.2300 1-4 NB = 25659.1924 1-4 EEL = 341064.2832 VDWAALS = 217120.9395 EELEC = -2802643.0950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 62865.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527160.4506 EKtot = 533101.4305 EPtot = -2060261.8811 BOND = 22206.8068 ANGLE = 58202.1079 DIHED = 77320.8624 1-4 NB = 25683.5422 1-4 EEL = 341323.4087 VDWAALS = 216572.3188 EELEC = -2801570.9279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 62866.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527166.6432 EKtot = 533433.3009 EPtot = -2060599.9441 BOND = 21855.8468 ANGLE = 58034.8890 DIHED = 77569.8272 1-4 NB = 25821.9734 1-4 EEL = 341300.8178 VDWAALS = 217220.6314 EELEC = -2802403.9298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 62867.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527150.1647 EKtot = 532864.5244 EPtot = -2060014.6891 BOND = 22074.6272 ANGLE = 58574.0076 DIHED = 77622.5342 1-4 NB = 25779.1481 1-4 EEL = 341277.1813 VDWAALS = 217893.6602 EELEC = -2803235.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 62868.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527157.2301 EKtot = 532395.0000 EPtot = -2059552.2301 BOND = 22099.0189 ANGLE = 58502.3724 DIHED = 77583.2050 1-4 NB = 25696.6195 1-4 EEL = 341203.2113 VDWAALS = 217239.8435 EELEC = -2801876.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 62869.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527151.0244 EKtot = 533076.5791 EPtot = -2060227.6035 BOND = 21990.9293 ANGLE = 58689.8409 DIHED = 77552.6769 1-4 NB = 25655.3009 1-4 EEL = 340924.0378 VDWAALS = 217754.5625 EELEC = -2802794.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 62870.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1527150.5650 EKtot = 531876.8819 EPtot = -2059027.4469 BOND = 22069.8354 ANGLE = 58639.5602 DIHED = 77542.0441 1-4 NB = 25662.1020 1-4 EEL = 341193.0136 VDWAALS = 217464.9449 EELEC = -2801598.9472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 62871.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527151.4432 EKtot = 532828.1964 EPtot = -2059979.6397 BOND = 22085.4600 ANGLE = 58822.5827 DIHED = 77515.1612 1-4 NB = 25620.7291 1-4 EEL = 341063.3361 VDWAALS = 217497.4863 EELEC = -2802584.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 62872.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527152.5146 EKtot = 532938.0218 EPtot = -2060090.5364 BOND = 22167.6559 ANGLE = 58771.2371 DIHED = 77539.8451 1-4 NB = 25640.4552 1-4 EEL = 340952.7007 VDWAALS = 218353.9981 EELEC = -2803516.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 62873.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527154.2569 EKtot = 533101.3920 EPtot = -2060255.6489 BOND = 22048.2210 ANGLE = 58550.3282 DIHED = 77426.7123 1-4 NB = 25782.6650 1-4 EEL = 341181.2302 VDWAALS = 217149.8630 EELEC = -2802394.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 62874.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527159.0030 EKtot = 532695.6666 EPtot = -2059854.6696 BOND = 22056.9001 ANGLE = 58718.6235 DIHED = 77459.0616 1-4 NB = 25752.5820 1-4 EEL = 341231.8257 VDWAALS = 216687.2432 EELEC = -2801760.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 62875.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527156.9453 EKtot = 532524.8279 EPtot = -2059681.7731 BOND = 22150.7769 ANGLE = 58564.7804 DIHED = 77362.8450 1-4 NB = 25701.1071 1-4 EEL = 341165.5634 VDWAALS = 217427.8576 EELEC = -2802054.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 62876.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527152.3284 EKtot = 531987.0869 EPtot = -2059139.4153 BOND = 22287.3153 ANGLE = 58696.0931 DIHED = 77373.0345 1-4 NB = 25653.6976 1-4 EEL = 341098.0234 VDWAALS = 216840.7144 EELEC = -2801088.2936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 62877.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527153.5017 EKtot = 533053.4157 EPtot = -2060206.9174 BOND = 22275.5329 ANGLE = 58708.5804 DIHED = 77410.0708 1-4 NB = 25624.5861 1-4 EEL = 341075.9632 VDWAALS = 216714.5504 EELEC = -2802016.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 62878.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527162.2225 EKtot = 532880.7731 EPtot = -2060042.9956 BOND = 22276.7233 ANGLE = 58517.7119 DIHED = 77555.8524 1-4 NB = 25650.2629 1-4 EEL = 341022.3004 VDWAALS = 216834.4271 EELEC = -2801900.2737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 62879.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527163.6502 EKtot = 532996.7619 EPtot = -2060160.4121 BOND = 22207.0441 ANGLE = 58592.8337 DIHED = 77401.4814 1-4 NB = 25538.0577 1-4 EEL = 341305.8771 VDWAALS = 216010.3974 EELEC = -2801216.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 62880.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527161.1887 EKtot = 532736.7523 EPtot = -2059897.9410 BOND = 21983.5535 ANGLE = 58693.4983 DIHED = 77319.7592 1-4 NB = 25770.8710 1-4 EEL = 341236.6191 VDWAALS = 217700.2456 EELEC = -2802602.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 62881.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527154.2171 EKtot = 532628.0457 EPtot = -2059782.2627 BOND = 22156.8695 ANGLE = 58444.3532 DIHED = 77273.0730 1-4 NB = 25679.9332 1-4 EEL = 341017.6498 VDWAALS = 217636.8065 EELEC = -2801990.9479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 62882.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527156.1417 EKtot = 532576.1847 EPtot = -2059732.3264 BOND = 22223.3568 ANGLE = 58401.8273 DIHED = 77599.5116 1-4 NB = 25710.0167 1-4 EEL = 341236.8734 VDWAALS = 217343.8646 EELEC = -2802247.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 62883.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527160.7341 EKtot = 532383.1630 EPtot = -2059543.8971 BOND = 22023.3820 ANGLE = 58655.2863 DIHED = 77221.3609 1-4 NB = 25654.5795 1-4 EEL = 340938.5056 VDWAALS = 215967.6823 EELEC = -2800004.6938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 62884.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1527158.9979 EKtot = 533799.7787 EPtot = -2060958.7767 BOND = 22143.5288 ANGLE = 58577.3627 DIHED = 77476.8019 1-4 NB = 25502.1711 1-4 EEL = 340958.7926 VDWAALS = 218438.4526 EELEC = -2804055.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 62885.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1527158.8903 EKtot = 533838.6757 EPtot = -2060997.5660 BOND = 22070.3534 ANGLE = 58561.7635 DIHED = 77607.8218 1-4 NB = 25622.4485 1-4 EEL = 341292.0859 VDWAALS = 216834.1045 EELEC = -2802986.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 62886.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527156.1328 EKtot = 533432.3769 EPtot = -2060588.5097 BOND = 22017.7449 ANGLE = 58666.0077 DIHED = 77371.2074 1-4 NB = 25671.9773 1-4 EEL = 341359.5061 VDWAALS = 218215.0444 EELEC = -2803889.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 62887.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527160.1584 EKtot = 532901.8611 EPtot = -2060062.0195 BOND = 22221.6170 ANGLE = 58437.5192 DIHED = 77392.5983 1-4 NB = 25724.4743 1-4 EEL = 341103.2176 VDWAALS = 217175.4637 EELEC = -2802116.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 62888.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527157.1944 EKtot = 532485.6374 EPtot = -2059642.8318 BOND = 22104.4582 ANGLE = 58804.3864 DIHED = 77408.1689 1-4 NB = 25611.3253 1-4 EEL = 340955.9292 VDWAALS = 217645.8126 EELEC = -2802172.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 62889.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527154.9299 EKtot = 533456.1083 EPtot = -2060611.0382 BOND = 22024.0772 ANGLE = 58334.3973 DIHED = 77477.9017 1-4 NB = 25757.7277 1-4 EEL = 341230.5884 VDWAALS = 218241.1249 EELEC = -2803676.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 62890.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527154.8092 EKtot = 532949.5100 EPtot = -2060104.3192 BOND = 22078.5555 ANGLE = 58884.2889 DIHED = 77418.5532 1-4 NB = 25600.4613 1-4 EEL = 340962.6317 VDWAALS = 218165.0634 EELEC = -2803213.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 62891.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527154.1362 EKtot = 532740.2776 EPtot = -2059894.4138 BOND = 22296.3784 ANGLE = 58687.2614 DIHED = 77461.4029 1-4 NB = 25714.7630 1-4 EEL = 341159.7798 VDWAALS = 216673.9182 EELEC = -2801887.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 62892.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527159.6334 EKtot = 532542.7764 EPtot = -2059702.4098 BOND = 22257.2875 ANGLE = 58677.9927 DIHED = 77343.7311 1-4 NB = 25590.3542 1-4 EEL = 341224.5757 VDWAALS = 217921.6040 EELEC = -2802717.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 62893.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527164.6005 EKtot = 532367.6033 EPtot = -2059532.2038 BOND = 22026.3355 ANGLE = 58711.7036 DIHED = 77498.3646 1-4 NB = 25617.8953 1-4 EEL = 341231.2838 VDWAALS = 215907.6769 EELEC = -2800525.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 62894.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527157.8535 EKtot = 532922.7924 EPtot = -2060080.6459 BOND = 22208.6746 ANGLE = 58658.7848 DIHED = 77296.6881 1-4 NB = 25735.5837 1-4 EEL = 341163.5569 VDWAALS = 217432.1099 EELEC = -2802576.0439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 62895.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527162.7289 EKtot = 533185.3025 EPtot = -2060348.0314 BOND = 22114.0939 ANGLE = 58682.2397 DIHED = 77435.4398 1-4 NB = 25571.0412 1-4 EEL = 341145.5231 VDWAALS = 217151.0685 EELEC = -2802447.4375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 62896.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527151.1178 EKtot = 533100.3782 EPtot = -2060251.4960 BOND = 22034.7697 ANGLE = 58487.8243 DIHED = 77519.2741 1-4 NB = 25865.2564 1-4 EEL = 341202.4782 VDWAALS = 216353.1127 EELEC = -2801714.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 62897.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527153.5803 EKtot = 532452.2599 EPtot = -2059605.8402 BOND = 22112.2076 ANGLE = 58731.7370 DIHED = 77405.0878 1-4 NB = 25716.1247 1-4 EEL = 340982.2305 VDWAALS = 216780.9170 EELEC = -2801334.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 62898.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527158.7683 EKtot = 533231.2223 EPtot = -2060389.9906 BOND = 22090.1027 ANGLE = 58570.8897 DIHED = 77614.8187 1-4 NB = 25679.4953 1-4 EEL = 341166.0047 VDWAALS = 217633.6938 EELEC = -2803144.9955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 62899.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527160.6311 EKtot = 532969.6526 EPtot = -2060130.2837 BOND = 22298.1948 ANGLE = 58324.1519 DIHED = 77414.7063 1-4 NB = 25679.0346 1-4 EEL = 341076.9423 VDWAALS = 216936.7802 EELEC = -2801860.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 62900.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527166.5647 EKtot = 533129.6063 EPtot = -2060296.1710 BOND = 22103.7934 ANGLE = 58672.4211 DIHED = 77310.7165 1-4 NB = 25582.6204 1-4 EEL = 341215.8444 VDWAALS = 217579.1497 EELEC = -2802760.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 62900.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527163.0287 EKtot = 532873.3768 EPtot = -2060036.4055 BOND = 22075.8294 ANGLE = 58536.0187 DIHED = 77411.1350 1-4 NB = 25678.8975 1-4 EEL = 341177.3105 VDWAALS = 217218.4355 EELEC = -2802134.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 62900.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 5.2793 EKtot = 464.9801 EPtot = 465.8873 BOND = 129.9668 ANGLE = 198.3305 DIHED = 101.5068 1-4 NB = 76.2784 1-4 EEL = 183.4399 VDWAALS = 731.0598 EELEC = 930.1201 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.7747 Ewald error estimate: 0.1893E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11786.08 25.65 | Nonbond 32050.32 69.75 | Bond 11.63 0.03 | Angle 96.07 0.21 | Dihedral 385.89 0.84 | Shake 831.89 1.81 | RunMD 787.31 1.71 | Other 0.61 0.00 | ------------------------------ | Total 45949.79 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4372.30 9.52 | Build List 1482.01 3.23 | --------------------------------- | Total 5854.31 12.74 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16438.60 35.78 | Exclude Masked 449.02 0.98 | Other 1474.43 3.21 | --------------------------------- | Total 18362.05 39.96 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 520.81 1.13 | Grid Charges 547.89 1.19 | Scalar Sum 1976.32 4.30 | Gradient Sum 821.91 1.79 | FFT 3732.17 8.12 | --------------------------------- | Total 7599.11 16.54 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.07 0.48 | Image Reassign 14.62 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.46 0.51 | Master Setup CPU time: 5.97 seconds | Master NonSetup CPU time: 47908.45 seconds | Master Total CPU time: 47914.42 seconds 13.31 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 48020 seconds | Master Total wall time: 48026 seconds 13.34 hours