------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/27/2009 at 06:48:58 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod76.out | INPCRD: 116_1XCK_apo_temp350_prod75.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod76.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod76.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 = 88600.000 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) = 88601.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526521.7306 EKtot = 532556.3958 EPtot = -2059078.1264 BOND = 22145.0428 ANGLE = 58721.0171 DIHED = 77287.0587 1-4 NB = 25699.3764 1-4 EEL = 341153.9268 VDWAALS = 218223.7809 EELEC = -2802308.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 88602.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526523.7003 EKtot = 533295.2490 EPtot = -2059818.9493 BOND = 22015.4528 ANGLE = 58823.7378 DIHED = 77376.4504 1-4 NB = 25723.0356 1-4 EEL = 341096.4317 VDWAALS = 216889.9981 EELEC = -2801744.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 88603.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526518.3037 EKtot = 532621.3207 EPtot = -2059139.6244 BOND = 22136.5279 ANGLE = 58687.2748 DIHED = 77273.8446 1-4 NB = 25616.0139 1-4 EEL = 340930.2483 VDWAALS = 215716.8014 EELEC = -2799500.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 88604.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526523.9569 EKtot = 533159.0204 EPtot = -2059682.9773 BOND = 22002.3718 ANGLE = 58661.3692 DIHED = 77230.9480 1-4 NB = 25687.6119 1-4 EEL = 341212.1276 VDWAALS = 216932.5773 EELEC = -2801409.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 88605.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526530.4470 EKtot = 533610.3484 EPtot = -2060140.7954 BOND = 22120.6029 ANGLE = 58389.4174 DIHED = 77407.7894 1-4 NB = 25710.2962 1-4 EEL = 341136.6247 VDWAALS = 216629.8787 EELEC = -2801535.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 88606.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526523.6444 EKtot = 533024.8503 EPtot = -2059548.4946 BOND = 22076.2809 ANGLE = 58527.2737 DIHED = 77495.1877 1-4 NB = 25635.8099 1-4 EEL = 341039.3204 VDWAALS = 217354.1790 EELEC = -2801676.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 88607.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526520.2740 EKtot = 532721.3141 EPtot = -2059241.5881 BOND = 22081.1457 ANGLE = 58649.5873 DIHED = 77496.5966 1-4 NB = 25643.7508 1-4 EEL = 340930.5412 VDWAALS = 216986.7992 EELEC = -2801030.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 88608.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526521.9737 EKtot = 533001.8717 EPtot = -2059523.8454 BOND = 22128.5391 ANGLE = 58549.5331 DIHED = 77549.4539 1-4 NB = 25557.9818 1-4 EEL = 340773.2197 VDWAALS = 215834.4251 EELEC = -2799916.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 88609.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526520.6474 EKtot = 533419.2846 EPtot = -2059939.9320 BOND = 22206.5978 ANGLE = 58334.8445 DIHED = 77375.3729 1-4 NB = 25668.0329 1-4 EEL = 341008.5045 VDWAALS = 217965.0105 EELEC = -2802498.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 88610.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526522.6450 EKtot = 532408.8124 EPtot = -2058931.4574 BOND = 22044.6345 ANGLE = 58103.5124 DIHED = 77183.1945 1-4 NB = 25705.9243 1-4 EEL = 340810.2258 VDWAALS = 217170.4541 EELEC = -2799949.4030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 88611.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526527.4452 EKtot = 532966.0569 EPtot = -2059493.5021 BOND = 22123.8291 ANGLE = 58265.7115 DIHED = 77194.4326 1-4 NB = 25826.5728 1-4 EEL = 340995.4584 VDWAALS = 216549.3829 EELEC = -2800448.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 88612.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526526.1476 EKtot = 533118.7922 EPtot = -2059644.9398 BOND = 21779.6898 ANGLE = 58894.6532 DIHED = 77383.5352 1-4 NB = 25586.3734 1-4 EEL = 340920.5996 VDWAALS = 216221.4454 EELEC = -2800431.2364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 88613.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526521.1670 EKtot = 533346.2122 EPtot = -2059867.3792 BOND = 22140.1389 ANGLE = 58528.0767 DIHED = 77511.5632 1-4 NB = 25615.6498 1-4 EEL = 341007.7310 VDWAALS = 216838.4695 EELEC = -2801509.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 88614.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526521.3531 EKtot = 533009.7430 EPtot = -2059531.0961 BOND = 22130.3943 ANGLE = 58396.4769 DIHED = 77406.9134 1-4 NB = 25774.0254 1-4 EEL = 340951.6523 VDWAALS = 217821.4828 EELEC = -2802012.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 88615.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526521.9272 EKtot = 533398.7555 EPtot = -2059920.6827 BOND = 21945.3584 ANGLE = 58817.6963 DIHED = 77381.8953 1-4 NB = 25723.5990 1-4 EEL = 341113.5658 VDWAALS = 218914.7563 EELEC = -2803817.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 88616.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526521.0129 EKtot = 533469.5345 EPtot = -2059990.5474 BOND = 21787.9079 ANGLE = 58736.9557 DIHED = 77166.2463 1-4 NB = 25672.0829 1-4 EEL = 341221.5320 VDWAALS = 216090.7031 EELEC = -2800665.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 88617.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526519.2668 EKtot = 533025.0249 EPtot = -2059544.2917 BOND = 22240.1030 ANGLE = 58452.3920 DIHED = 77123.3314 1-4 NB = 25454.4088 1-4 EEL = 340963.5731 VDWAALS = 216195.9353 EELEC = -2799974.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 88618.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526518.5666 EKtot = 532709.0792 EPtot = -2059227.6458 BOND = 22151.6513 ANGLE = 58687.8616 DIHED = 77461.4203 1-4 NB = 25558.7137 1-4 EEL = 340924.0973 VDWAALS = 217036.6341 EELEC = -2801048.0242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 88619.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526517.9644 EKtot = 532410.8296 EPtot = -2058928.7940 BOND = 22095.4774 ANGLE = 59043.1184 DIHED = 77339.1629 1-4 NB = 25549.7581 1-4 EEL = 340779.4446 VDWAALS = 216571.9711 EELEC = -2800307.7266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 88620.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526523.6817 EKtot = 533438.9492 EPtot = -2059962.6309 BOND = 22129.5381 ANGLE = 58540.9544 DIHED = 77171.8198 1-4 NB = 25759.4259 1-4 EEL = 341135.1387 VDWAALS = 218601.5856 EELEC = -2803301.0934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 88621.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526527.6279 EKtot = 533586.3561 EPtot = -2060113.9839 BOND = 22004.7160 ANGLE = 58545.6604 DIHED = 77205.3142 1-4 NB = 25677.8618 1-4 EEL = 341092.8134 VDWAALS = 216573.7450 EELEC = -2801214.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 88622.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526528.1595 EKtot = 532236.9726 EPtot = -2058765.1321 BOND = 21958.5130 ANGLE = 58832.1541 DIHED = 77415.7543 1-4 NB = 25641.9299 1-4 EEL = 341039.5046 VDWAALS = 217491.2455 EELEC = -2801144.2336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 88623.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526527.4834 EKtot = 532989.0604 EPtot = -2059516.5439 BOND = 22136.9029 ANGLE = 58687.2063 DIHED = 77247.0217 1-4 NB = 25573.5904 1-4 EEL = 340725.6536 VDWAALS = 215984.3754 EELEC = -2799871.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 88624.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526526.8438 EKtot = 533127.5957 EPtot = -2059654.4395 BOND = 22002.8390 ANGLE = 58779.4392 DIHED = 77370.7432 1-4 NB = 25498.9496 1-4 EEL = 340545.7559 VDWAALS = 217507.5555 EELEC = -2801359.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 88625.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526527.1289 EKtot = 532757.3686 EPtot = -2059284.4976 BOND = 22018.5032 ANGLE = 58668.1646 DIHED = 77303.9919 1-4 NB = 25685.8396 1-4 EEL = 340850.5638 VDWAALS = 216853.6735 EELEC = -2800665.2341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 88626.000 TEMP(K) = 349.34 PRESS = 0.0 Etot = -1526524.0866 EKtot = 534396.4670 EPtot = -2060920.5536 BOND = 22323.2659 ANGLE = 58346.7853 DIHED = 77256.1207 1-4 NB = 25705.5813 1-4 EEL = 340977.9958 VDWAALS = 218289.3332 EELEC = -2803819.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 88627.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1526523.9383 EKtot = 531984.0436 EPtot = -2058507.9819 BOND = 22203.9569 ANGLE = 58538.8179 DIHED = 77342.1901 1-4 NB = 25728.8028 1-4 EEL = 340986.3774 VDWAALS = 216931.3412 EELEC = -2800239.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 88628.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526527.6890 EKtot = 533425.6366 EPtot = -2059953.3256 BOND = 22283.0327 ANGLE = 58404.0754 DIHED = 77543.2313 1-4 NB = 25662.8634 1-4 EEL = 340832.7582 VDWAALS = 218729.0725 EELEC = -2803408.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 88629.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526524.8964 EKtot = 533824.2676 EPtot = -2060349.1640 BOND = 22100.9130 ANGLE = 58518.7424 DIHED = 77503.3428 1-4 NB = 25717.7295 1-4 EEL = 340819.3118 VDWAALS = 216991.2469 EELEC = -2802000.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 88630.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526534.5209 EKtot = 533575.8082 EPtot = -2060110.3292 BOND = 22081.1495 ANGLE = 58570.3501 DIHED = 77339.8832 1-4 NB = 25769.1654 1-4 EEL = 340578.0741 VDWAALS = 217010.0149 EELEC = -2801458.9664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 88631.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526521.1337 EKtot = 532607.9741 EPtot = -2059129.1078 BOND = 22321.0988 ANGLE = 58792.2334 DIHED = 77406.0005 1-4 NB = 25668.6856 1-4 EEL = 340902.2780 VDWAALS = 216992.4692 EELEC = -2801211.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 88632.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526526.7702 EKtot = 532555.5808 EPtot = -2059082.3511 BOND = 22114.6988 ANGLE = 58697.9307 DIHED = 77377.5307 1-4 NB = 25659.1467 1-4 EEL = 340885.4559 VDWAALS = 217591.9296 EELEC = -2801409.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 88633.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526527.9716 EKtot = 533664.6578 EPtot = -2060192.6294 BOND = 22048.9009 ANGLE = 58411.9212 DIHED = 77357.4206 1-4 NB = 25675.8610 1-4 EEL = 341196.0578 VDWAALS = 216471.7854 EELEC = -2801354.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 88634.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526523.7272 EKtot = 533328.4016 EPtot = -2059852.1288 BOND = 22158.2215 ANGLE = 58397.7589 DIHED = 77348.1347 1-4 NB = 25616.2087 1-4 EEL = 341006.3127 VDWAALS = 216730.1519 EELEC = -2801108.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 88635.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526518.1030 EKtot = 532502.3574 EPtot = -2059020.4605 BOND = 21837.1740 ANGLE = 58855.5729 DIHED = 77274.1466 1-4 NB = 25758.1313 1-4 EEL = 341100.1736 VDWAALS = 217677.0986 EELEC = -2801522.7576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 88636.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526525.9256 EKtot = 533500.5799 EPtot = -2060026.5055 BOND = 22040.1496 ANGLE = 58359.2564 DIHED = 77323.9187 1-4 NB = 25539.1477 1-4 EEL = 341126.2205 VDWAALS = 216156.3717 EELEC = -2800571.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 88637.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526520.5750 EKtot = 533451.0329 EPtot = -2059971.6079 BOND = 21874.7257 ANGLE = 58673.9591 DIHED = 77520.7311 1-4 NB = 25665.5906 1-4 EEL = 341143.5660 VDWAALS = 216497.1802 EELEC = -2801347.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 88638.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526520.3484 EKtot = 533604.8908 EPtot = -2060125.2391 BOND = 21969.5702 ANGLE = 58550.4096 DIHED = 77239.5508 1-4 NB = 25471.3297 1-4 EEL = 341090.0976 VDWAALS = 218029.7732 EELEC = -2802475.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 88639.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526527.8997 EKtot = 533818.1692 EPtot = -2060346.0689 BOND = 22072.6025 ANGLE = 58451.5058 DIHED = 77259.2906 1-4 NB = 25612.3601 1-4 EEL = 341082.4480 VDWAALS = 216892.7923 EELEC = -2801717.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 88640.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526530.7721 EKtot = 533276.6050 EPtot = -2059807.3771 BOND = 22097.7965 ANGLE = 58452.4027 DIHED = 77333.4241 1-4 NB = 25679.6593 1-4 EEL = 341217.0291 VDWAALS = 217164.7543 EELEC = -2801752.4431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 88641.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526527.7187 EKtot = 533520.4140 EPtot = -2060048.1327 BOND = 22025.1272 ANGLE = 58619.4484 DIHED = 77404.4214 1-4 NB = 25696.6680 1-4 EEL = 341431.2565 VDWAALS = 216122.4831 EELEC = -2801347.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 88642.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526531.9174 EKtot = 533450.1068 EPtot = -2059982.0242 BOND = 22193.3189 ANGLE = 58432.6908 DIHED = 77195.6052 1-4 NB = 25596.2349 1-4 EEL = 341081.9458 VDWAALS = 216690.7057 EELEC = -2801172.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 88643.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526522.8627 EKtot = 533170.6335 EPtot = -2059693.4961 BOND = 22213.4143 ANGLE = 58378.4988 DIHED = 77389.4792 1-4 NB = 25658.2908 1-4 EEL = 341151.1128 VDWAALS = 217298.0348 EELEC = -2801782.3267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 88644.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526527.3096 EKtot = 533555.9911 EPtot = -2060083.3007 BOND = 22111.3365 ANGLE = 58501.7022 DIHED = 77274.4158 1-4 NB = 25634.1674 1-4 EEL = 340894.0163 VDWAALS = 217364.4033 EELEC = -2801863.3421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 88645.000 TEMP(K) = 349.25 PRESS = 0.0 Etot = -1526525.1323 EKtot = 534260.6672 EPtot = -2060785.7996 BOND = 21929.6607 ANGLE = 58691.6761 DIHED = 77323.6734 1-4 NB = 25613.5172 1-4 EEL = 340895.9639 VDWAALS = 216723.9019 EELEC = -2801964.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 88646.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526517.5273 EKtot = 532554.7772 EPtot = -2059072.3046 BOND = 22308.5534 ANGLE = 58630.0889 DIHED = 77315.4531 1-4 NB = 25712.0037 1-4 EEL = 341071.4446 VDWAALS = 217177.6463 EELEC = -2801287.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 88647.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526523.4585 EKtot = 532758.9452 EPtot = -2059282.4037 BOND = 22141.6341 ANGLE = 58593.8341 DIHED = 77139.5241 1-4 NB = 25665.6343 1-4 EEL = 340953.4052 VDWAALS = 217151.8137 EELEC = -2800928.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 88648.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526524.9298 EKtot = 533434.8798 EPtot = -2059959.8096 BOND = 22149.9195 ANGLE = 58418.2690 DIHED = 77309.8191 1-4 NB = 25589.2101 1-4 EEL = 340898.2827 VDWAALS = 217253.0582 EELEC = -2801578.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 88649.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526524.8572 EKtot = 533004.8929 EPtot = -2059529.7501 BOND = 22036.6499 ANGLE = 58296.5832 DIHED = 77279.8967 1-4 NB = 25642.8722 1-4 EEL = 340986.9730 VDWAALS = 217587.6759 EELEC = -2801360.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 88650.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526526.6720 EKtot = 532754.9912 EPtot = -2059281.6632 BOND = 22130.5347 ANGLE = 58495.3728 DIHED = 77452.9570 1-4 NB = 25638.2657 1-4 EEL = 341062.6573 VDWAALS = 216817.6825 EELEC = -2800879.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 88651.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526525.4627 EKtot = 533079.6438 EPtot = -2059605.1065 BOND = 22030.6012 ANGLE = 58798.6501 DIHED = 77508.7197 1-4 NB = 25641.1431 1-4 EEL = 341217.6453 VDWAALS = 215922.1300 EELEC = -2800723.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 88652.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526526.3769 EKtot = 533322.4553 EPtot = -2059848.8322 BOND = 22064.2381 ANGLE = 58769.8258 DIHED = 77196.8628 1-4 NB = 25790.7817 1-4 EEL = 340855.6789 VDWAALS = 217405.8265 EELEC = -2801932.0460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 88653.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526521.9246 EKtot = 533566.9287 EPtot = -2060088.8533 BOND = 22111.8197 ANGLE = 58777.1035 DIHED = 77268.2148 1-4 NB = 25587.4537 1-4 EEL = 341238.9690 VDWAALS = 218268.6397 EELEC = -2803341.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 88654.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526530.8386 EKtot = 533084.4487 EPtot = -2059615.2873 BOND = 22116.7962 ANGLE = 58554.9361 DIHED = 77201.3938 1-4 NB = 25750.6990 1-4 EEL = 341129.1114 VDWAALS = 217322.8082 EELEC = -2801691.0322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 88655.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526524.5685 EKtot = 533288.8978 EPtot = -2059813.4663 BOND = 22008.2296 ANGLE = 58441.5584 DIHED = 77380.4846 1-4 NB = 25654.7559 1-4 EEL = 341322.2372 VDWAALS = 216824.1352 EELEC = -2801444.8673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 88656.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526528.4925 EKtot = 533288.9616 EPtot = -2059817.4541 BOND = 21969.0386 ANGLE = 58478.4413 DIHED = 77372.1807 1-4 NB = 25685.7851 1-4 EEL = 340812.8736 VDWAALS = 217693.5159 EELEC = -2801829.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 88657.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526521.2487 EKtot = 532904.3100 EPtot = -2059425.5587 BOND = 22085.5742 ANGLE = 58557.7340 DIHED = 77447.6977 1-4 NB = 25643.1346 1-4 EEL = 340999.4258 VDWAALS = 216774.6132 EELEC = -2800933.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 88658.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526527.1206 EKtot = 533444.8121 EPtot = -2059971.9327 BOND = 21987.6733 ANGLE = 58657.4450 DIHED = 77339.0098 1-4 NB = 25712.3358 1-4 EEL = 341160.8520 VDWAALS = 216948.3003 EELEC = -2801777.5490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 88659.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526522.7908 EKtot = 533952.5837 EPtot = -2060475.3745 BOND = 22084.3130 ANGLE = 58806.7269 DIHED = 77323.2903 1-4 NB = 25747.4334 1-4 EEL = 341397.6080 VDWAALS = 217877.1120 EELEC = -2803711.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 88660.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526526.3423 EKtot = 533475.1924 EPtot = -2060001.5347 BOND = 22240.5399 ANGLE = 58695.7334 DIHED = 77280.2715 1-4 NB = 25681.5030 1-4 EEL = 340991.1767 VDWAALS = 217583.3980 EELEC = -2802474.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 88661.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526528.9460 EKtot = 533344.8419 EPtot = -2059873.7879 BOND = 21996.1141 ANGLE = 58555.2762 DIHED = 77404.7286 1-4 NB = 25662.5953 1-4 EEL = 341091.6833 VDWAALS = 217214.9980 EELEC = -2801799.1835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 88662.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526524.6436 EKtot = 532920.5627 EPtot = -2059445.2064 BOND = 22128.0988 ANGLE = 58510.8643 DIHED = 77359.7516 1-4 NB = 25583.0711 1-4 EEL = 341135.6527 VDWAALS = 217730.6833 EELEC = -2801893.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 88663.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526524.2422 EKtot = 533202.3148 EPtot = -2059726.5570 BOND = 22257.2478 ANGLE = 58357.8442 DIHED = 77455.8506 1-4 NB = 25685.6950 1-4 EEL = 341027.2331 VDWAALS = 216221.9703 EELEC = -2800732.3981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 88664.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526523.9573 EKtot = 532968.7180 EPtot = -2059492.6753 BOND = 22065.0204 ANGLE = 58345.3228 DIHED = 77328.1098 1-4 NB = 25753.6187 1-4 EEL = 341451.0746 VDWAALS = 216930.3895 EELEC = -2801366.2111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 88665.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526525.0108 EKtot = 533116.3440 EPtot = -2059641.3548 BOND = 21821.3199 ANGLE = 58811.9380 DIHED = 77244.1768 1-4 NB = 25518.0323 1-4 EEL = 340853.5429 VDWAALS = 216488.8950 EELEC = -2800379.2596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 88666.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526523.2789 EKtot = 532879.7633 EPtot = -2059403.0422 BOND = 21989.7309 ANGLE = 58433.6160 DIHED = 77329.4295 1-4 NB = 25637.7800 1-4 EEL = 340794.1856 VDWAALS = 216090.1847 EELEC = -2799677.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 88667.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526528.4824 EKtot = 533985.0857 EPtot = -2060513.5681 BOND = 22057.2814 ANGLE = 58376.8831 DIHED = 77280.2925 1-4 NB = 25515.9806 1-4 EEL = 341417.3806 VDWAALS = 217030.6930 EELEC = -2802192.0793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 88668.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526527.5561 EKtot = 533495.3116 EPtot = -2060022.8676 BOND = 22176.3756 ANGLE = 58596.9169 DIHED = 77125.5617 1-4 NB = 25613.0697 1-4 EEL = 340969.7021 VDWAALS = 218510.4958 EELEC = -2803014.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 88669.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526525.4709 EKtot = 532690.6545 EPtot = -2059216.1254 BOND = 21948.6394 ANGLE = 58616.5698 DIHED = 77318.9872 1-4 NB = 25725.7546 1-4 EEL = 341358.2819 VDWAALS = 218059.9287 EELEC = -2802244.2870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 88670.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526524.5955 EKtot = 532939.0591 EPtot = -2059463.6545 BOND = 21847.6785 ANGLE = 58966.8073 DIHED = 77403.9902 1-4 NB = 25663.2563 1-4 EEL = 341177.2448 VDWAALS = 216443.7953 EELEC = -2800966.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 88671.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526520.5352 EKtot = 532764.4582 EPtot = -2059284.9935 BOND = 22209.3684 ANGLE = 58601.5992 DIHED = 77206.8436 1-4 NB = 25548.2634 1-4 EEL = 340907.7098 VDWAALS = 216788.1042 EELEC = -2800546.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 88672.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526523.0494 EKtot = 532782.0218 EPtot = -2059305.0712 BOND = 21931.9591 ANGLE = 58706.0317 DIHED = 77463.6571 1-4 NB = 25641.2005 1-4 EEL = 341170.2933 VDWAALS = 217982.5876 EELEC = -2802200.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 88673.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526525.0531 EKtot = 532589.0996 EPtot = -2059114.1527 BOND = 21961.3544 ANGLE = 58969.2342 DIHED = 77245.3257 1-4 NB = 25575.1086 1-4 EEL = 341146.6862 VDWAALS = 216776.7876 EELEC = -2800788.6494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 88674.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526520.5277 EKtot = 532008.4161 EPtot = -2058528.9438 BOND = 22030.2760 ANGLE = 58384.5497 DIHED = 77459.9871 1-4 NB = 25730.1889 1-4 EEL = 341077.5648 VDWAALS = 218467.7780 EELEC = -2801679.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 88675.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526521.7460 EKtot = 533162.2918 EPtot = -2059684.0378 BOND = 21884.4100 ANGLE = 58653.0470 DIHED = 77377.2177 1-4 NB = 25754.7833 1-4 EEL = 340788.7644 VDWAALS = 217205.3672 EELEC = -2801347.6274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 88676.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526517.2958 EKtot = 533731.9949 EPtot = -2060249.2907 BOND = 22028.0930 ANGLE = 58470.7660 DIHED = 77103.5455 1-4 NB = 25621.2943 1-4 EEL = 341022.5618 VDWAALS = 216685.5767 EELEC = -2801181.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 88677.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526527.6024 EKtot = 533467.7894 EPtot = -2059995.3918 BOND = 22044.4494 ANGLE = 58434.6907 DIHED = 77328.9920 1-4 NB = 25594.8654 1-4 EEL = 340989.5238 VDWAALS = 218192.1562 EELEC = -2802580.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 88678.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526520.8013 EKtot = 532477.2368 EPtot = -2058998.0380 BOND = 21951.3364 ANGLE = 58792.3364 DIHED = 77433.4477 1-4 NB = 25624.6162 1-4 EEL = 340983.8199 VDWAALS = 217154.6242 EELEC = -2800938.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 88679.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526522.3704 EKtot = 532308.1634 EPtot = -2058830.5338 BOND = 22174.4398 ANGLE = 58607.0047 DIHED = 77275.7301 1-4 NB = 25712.2919 1-4 EEL = 341193.3285 VDWAALS = 216242.6642 EELEC = -2800035.9929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 88680.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526521.0380 EKtot = 533087.7769 EPtot = -2059608.8149 BOND = 22150.3677 ANGLE = 58658.0917 DIHED = 77419.0473 1-4 NB = 25664.0107 1-4 EEL = 340832.9457 VDWAALS = 217910.0366 EELEC = -2802243.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 88681.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526525.3693 EKtot = 533696.8238 EPtot = -2060222.1931 BOND = 22260.1079 ANGLE = 58711.7805 DIHED = 77370.9471 1-4 NB = 25508.9406 1-4 EEL = 340899.2698 VDWAALS = 216956.0680 EELEC = -2801929.3071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 88682.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526521.0089 EKtot = 533691.5923 EPtot = -2060212.6012 BOND = 22181.5796 ANGLE = 58622.3298 DIHED = 77364.4174 1-4 NB = 25712.8327 1-4 EEL = 340974.2796 VDWAALS = 218446.5964 EELEC = -2803514.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 88683.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526520.9297 EKtot = 533707.2314 EPtot = -2060228.1610 BOND = 22232.8629 ANGLE = 58914.1273 DIHED = 77353.6702 1-4 NB = 25660.7605 1-4 EEL = 341281.0210 VDWAALS = 217707.1565 EELEC = -2803377.7594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 88684.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526531.3821 EKtot = 532889.7869 EPtot = -2059421.1690 BOND = 22145.5262 ANGLE = 58647.0424 DIHED = 77526.9235 1-4 NB = 25610.8814 1-4 EEL = 341176.7397 VDWAALS = 216976.2058 EELEC = -2801504.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 88685.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526531.0753 EKtot = 532799.8650 EPtot = -2059330.9403 BOND = 22084.9864 ANGLE = 58511.8543 DIHED = 77507.1104 1-4 NB = 25680.4564 1-4 EEL = 341320.5506 VDWAALS = 218113.5345 EELEC = -2802549.4329 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) = 88686.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526528.3545 EKtot = 533695.3370 EPtot = -2060223.6915 BOND = 21974.1424 ANGLE = 58515.1713 DIHED = 77616.7093 1-4 NB = 25529.2526 1-4 EEL = 341033.8093 VDWAALS = 215969.5164 EELEC = -2800862.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 88687.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526525.9516 EKtot = 533424.0504 EPtot = -2059950.0020 BOND = 22223.4123 ANGLE = 58731.9242 DIHED = 77509.5283 1-4 NB = 25614.6277 1-4 EEL = 341183.0353 VDWAALS = 216576.6305 EELEC = -2801789.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 88688.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526526.4706 EKtot = 532838.8538 EPtot = -2059365.3244 BOND = 22012.5197 ANGLE = 58779.7067 DIHED = 77271.6487 1-4 NB = 25612.1947 1-4 EEL = 340968.7402 VDWAALS = 217539.1957 EELEC = -2801549.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 88689.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526524.8897 EKtot = 533931.3487 EPtot = -2060456.2384 BOND = 22048.8638 ANGLE = 58440.5959 DIHED = 77366.0705 1-4 NB = 25673.7810 1-4 EEL = 341350.7660 VDWAALS = 216698.6915 EELEC = -2802035.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 88690.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526522.3051 EKtot = 533136.8364 EPtot = -2059659.1415 BOND = 22351.7668 ANGLE = 58479.2056 DIHED = 77487.1437 1-4 NB = 25565.8615 1-4 EEL = 340913.9143 VDWAALS = 217276.1354 EELEC = -2801733.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 88691.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526521.0624 EKtot = 533511.8324 EPtot = -2060032.8948 BOND = 22183.0728 ANGLE = 58408.8283 DIHED = 77419.1508 1-4 NB = 25544.0556 1-4 EEL = 340990.7350 VDWAALS = 217681.3885 EELEC = -2802260.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 88692.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526520.6003 EKtot = 532857.4319 EPtot = -2059378.0322 BOND = 21953.6649 ANGLE = 58692.3172 DIHED = 77202.6055 1-4 NB = 25594.7399 1-4 EEL = 341128.1656 VDWAALS = 216302.5115 EELEC = -2800252.0368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 88693.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526514.4356 EKtot = 532944.0361 EPtot = -2059458.4718 BOND = 22022.6278 ANGLE = 59093.5540 DIHED = 77328.5121 1-4 NB = 25617.8192 1-4 EEL = 341056.2288 VDWAALS = 216411.0656 EELEC = -2800988.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 88694.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526517.8143 EKtot = 532452.6493 EPtot = -2058970.4636 BOND = 21951.2175 ANGLE = 58884.8101 DIHED = 77279.9494 1-4 NB = 25755.8000 1-4 EEL = 340689.8591 VDWAALS = 216770.9970 EELEC = -2800303.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 88695.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526520.6407 EKtot = 533074.0829 EPtot = -2059594.7236 BOND = 22219.6140 ANGLE = 58724.1353 DIHED = 77390.8181 1-4 NB = 25612.6519 1-4 EEL = 340892.9494 VDWAALS = 216011.9486 EELEC = -2800446.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 88696.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526517.6170 EKtot = 532900.3295 EPtot = -2059417.9465 BOND = 22066.6263 ANGLE = 58628.9064 DIHED = 77286.7358 1-4 NB = 25563.8517 1-4 EEL = 341059.2406 VDWAALS = 216651.9615 EELEC = -2800675.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 88697.000 TEMP(K) = 349.20 PRESS = 0.0 Etot = -1526530.2312 EKtot = 534180.6724 EPtot = -2060710.9036 BOND = 21964.8048 ANGLE = 58530.5466 DIHED = 77542.8367 1-4 NB = 25730.7873 1-4 EEL = 341064.5088 VDWAALS = 217533.9123 EELEC = -2803078.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 88698.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526528.9400 EKtot = 532766.2440 EPtot = -2059295.1840 BOND = 22162.0015 ANGLE = 58555.9876 DIHED = 77288.5661 1-4 NB = 25650.8198 1-4 EEL = 340981.5535 VDWAALS = 217737.2735 EELEC = -2801671.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 88699.000 TEMP(K) = 349.25 PRESS = 0.0 Etot = -1526528.3097 EKtot = 534255.2153 EPtot = -2060783.5250 BOND = 22019.7972 ANGLE = 58315.3917 DIHED = 77409.0819 1-4 NB = 25550.0657 1-4 EEL = 341208.9697 VDWAALS = 216920.7180 EELEC = -2802207.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 88700.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526524.2631 EKtot = 532973.2176 EPtot = -2059497.4808 BOND = 22076.8172 ANGLE = 58515.6689 DIHED = 77397.9571 1-4 NB = 25667.5996 1-4 EEL = 340948.9362 VDWAALS = 216698.3594 EELEC = -2800802.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 88701.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526527.7762 EKtot = 533477.5384 EPtot = -2060005.3145 BOND = 22042.5334 ANGLE = 58516.3484 DIHED = 77372.1384 1-4 NB = 25639.2653 1-4 EEL = 341023.1908 VDWAALS = 216859.9681 EELEC = -2801458.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 88702.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526527.9153 EKtot = 533318.0328 EPtot = -2059845.9481 BOND = 22068.5466 ANGLE = 58412.5014 DIHED = 77352.6251 1-4 NB = 25600.2845 1-4 EEL = 341045.2308 VDWAALS = 216121.3364 EELEC = -2800446.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 88703.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526522.9850 EKtot = 533318.2347 EPtot = -2059841.2197 BOND = 22016.9854 ANGLE = 58586.2935 DIHED = 77360.2046 1-4 NB = 25562.4075 1-4 EEL = 341098.5870 VDWAALS = 217543.7432 EELEC = -2802009.4409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 88704.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526524.5945 EKtot = 533762.1122 EPtot = -2060286.7066 BOND = 22063.1809 ANGLE = 58387.8414 DIHED = 77383.6354 1-4 NB = 25707.6533 1-4 EEL = 341107.6127 VDWAALS = 217589.7181 EELEC = -2802526.3485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 88705.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526523.9725 EKtot = 532646.3891 EPtot = -2059170.3616 BOND = 22030.5874 ANGLE = 58718.7047 DIHED = 77341.2140 1-4 NB = 25636.7567 1-4 EEL = 341188.5136 VDWAALS = 216657.8384 EELEC = -2800743.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 88706.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526522.0375 EKtot = 533222.8885 EPtot = -2059744.9260 BOND = 22036.9817 ANGLE = 58701.8633 DIHED = 77476.8496 1-4 NB = 25657.7462 1-4 EEL = 341096.4500 VDWAALS = 216140.8238 EELEC = -2800855.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 88707.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526527.3245 EKtot = 532844.1756 EPtot = -2059371.5001 BOND = 22109.8090 ANGLE = 58751.4649 DIHED = 77398.8386 1-4 NB = 25669.8629 1-4 EEL = 340806.2660 VDWAALS = 217698.9755 EELEC = -2801806.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 88708.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526527.8186 EKtot = 533912.9835 EPtot = -2060440.8021 BOND = 21905.7158 ANGLE = 58346.7727 DIHED = 77265.5435 1-4 NB = 25663.6798 1-4 EEL = 341382.8149 VDWAALS = 216344.8556 EELEC = -2801350.1843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 88709.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526523.9519 EKtot = 532510.4583 EPtot = -2059034.4102 BOND = 22175.5844 ANGLE = 58607.4601 DIHED = 77427.4453 1-4 NB = 25626.6303 1-4 EEL = 341218.3790 VDWAALS = 216169.5903 EELEC = -2800259.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 88710.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526520.8938 EKtot = 532927.5929 EPtot = -2059448.4867 BOND = 22093.4547 ANGLE = 58565.3965 DIHED = 77288.9032 1-4 NB = 25706.5515 1-4 EEL = 341286.1994 VDWAALS = 216683.7200 EELEC = -2801072.7119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 88711.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526527.7855 EKtot = 533257.0047 EPtot = -2059784.7901 BOND = 22028.8802 ANGLE = 58366.6714 DIHED = 77303.0995 1-4 NB = 25704.6965 1-4 EEL = 341437.4387 VDWAALS = 217908.0719 EELEC = -2802533.6484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 88712.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526517.0634 EKtot = 533797.5620 EPtot = -2060314.6253 BOND = 22061.6574 ANGLE = 58684.5160 DIHED = 77400.0654 1-4 NB = 25604.7235 1-4 EEL = 341016.5633 VDWAALS = 216677.7345 EELEC = -2801759.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 88713.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526523.2099 EKtot = 533401.7051 EPtot = -2059924.9151 BOND = 22094.9589 ANGLE = 58230.3364 DIHED = 77527.0247 1-4 NB = 25736.0721 1-4 EEL = 341030.2415 VDWAALS = 217623.5817 EELEC = -2802167.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 88714.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526520.4641 EKtot = 533347.8066 EPtot = -2059868.2707 BOND = 21876.2279 ANGLE = 58654.0358 DIHED = 77430.9582 1-4 NB = 25699.2206 1-4 EEL = 340715.1936 VDWAALS = 217663.3905 EELEC = -2801907.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 88715.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526515.0444 EKtot = 532738.6167 EPtot = -2059253.6611 BOND = 22027.8183 ANGLE = 58518.1943 DIHED = 77414.2541 1-4 NB = 25676.8656 1-4 EEL = 341095.1936 VDWAALS = 217140.3666 EELEC = -2801126.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 88716.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526522.6456 EKtot = 533015.7078 EPtot = -2059538.3534 BOND = 22038.6188 ANGLE = 58246.7194 DIHED = 77377.5748 1-4 NB = 25732.8744 1-4 EEL = 341129.2464 VDWAALS = 216426.2146 EELEC = -2800489.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 88717.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526521.9445 EKtot = 533036.1596 EPtot = -2059558.1040 BOND = 22090.0148 ANGLE = 58228.0807 DIHED = 77464.8851 1-4 NB = 25566.8942 1-4 EEL = 341191.8752 VDWAALS = 217144.6386 EELEC = -2801244.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 88718.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526519.9813 EKtot = 532656.6793 EPtot = -2059176.6606 BOND = 22277.9043 ANGLE = 58245.8077 DIHED = 77205.8323 1-4 NB = 25632.6464 1-4 EEL = 340988.4627 VDWAALS = 216998.4926 EELEC = -2800525.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 88719.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526522.7179 EKtot = 533780.4404 EPtot = -2060303.1583 BOND = 22258.8198 ANGLE = 58248.8968 DIHED = 77202.8512 1-4 NB = 25613.6326 1-4 EEL = 340921.7798 VDWAALS = 217534.3282 EELEC = -2802083.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 88720.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526521.6114 EKtot = 532678.5517 EPtot = -2059200.1632 BOND = 21930.4938 ANGLE = 58605.1510 DIHED = 77312.8864 1-4 NB = 25612.6010 1-4 EEL = 341183.3403 VDWAALS = 218055.0291 EELEC = -2801899.6649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 88721.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526525.0147 EKtot = 533393.6682 EPtot = -2059918.6829 BOND = 22102.7576 ANGLE = 58563.3491 DIHED = 77431.2657 1-4 NB = 25605.7651 1-4 EEL = 340879.8798 VDWAALS = 217594.1916 EELEC = -2802095.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 88722.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526525.4776 EKtot = 533280.8350 EPtot = -2059806.3125 BOND = 22104.6097 ANGLE = 58191.4060 DIHED = 77354.6535 1-4 NB = 25674.2959 1-4 EEL = 341021.0419 VDWAALS = 216503.7970 EELEC = -2800656.1166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 88723.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526524.3711 EKtot = 533321.6837 EPtot = -2059846.0548 BOND = 22101.6818 ANGLE = 58371.9494 DIHED = 77373.9040 1-4 NB = 25637.3147 1-4 EEL = 340925.3429 VDWAALS = 216663.4741 EELEC = -2800919.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 88724.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526520.9829 EKtot = 532473.4802 EPtot = -2058994.4632 BOND = 22199.1707 ANGLE = 58645.9741 DIHED = 77315.3562 1-4 NB = 25496.9616 1-4 EEL = 340800.7604 VDWAALS = 218431.2637 EELEC = -2801883.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 88725.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526526.2066 EKtot = 533822.0871 EPtot = -2060348.2936 BOND = 22051.7734 ANGLE = 58306.7549 DIHED = 77469.0549 1-4 NB = 25656.2650 1-4 EEL = 340965.6572 VDWAALS = 218398.0796 EELEC = -2803195.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 88726.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526531.6680 EKtot = 533931.5456 EPtot = -2060463.2136 BOND = 22059.5964 ANGLE = 58432.1192 DIHED = 77496.0077 1-4 NB = 25590.5135 1-4 EEL = 340898.8793 VDWAALS = 216986.7820 EELEC = -2801927.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 88727.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526520.6483 EKtot = 532695.7106 EPtot = -2059216.3589 BOND = 22079.4365 ANGLE = 58520.5412 DIHED = 77349.2457 1-4 NB = 25496.0826 1-4 EEL = 340816.0771 VDWAALS = 218249.0571 EELEC = -2801726.7992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 88728.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526518.2935 EKtot = 533231.8956 EPtot = -2059750.1891 BOND = 22040.1426 ANGLE = 58490.9693 DIHED = 77201.9221 1-4 NB = 25615.0482 1-4 EEL = 341315.5140 VDWAALS = 216722.7893 EELEC = -2801136.5744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 88729.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526519.9302 EKtot = 532404.9093 EPtot = -2058924.8395 BOND = 22070.4169 ANGLE = 58630.9521 DIHED = 77160.6946 1-4 NB = 25663.8213 1-4 EEL = 340998.4938 VDWAALS = 216214.9471 EELEC = -2799664.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 88730.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526522.2507 EKtot = 532672.8837 EPtot = -2059195.1344 BOND = 21809.9924 ANGLE = 58632.7352 DIHED = 77403.2389 1-4 NB = 25751.8858 1-4 EEL = 341106.2157 VDWAALS = 218115.8648 EELEC = -2802015.0672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 88731.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526523.7415 EKtot = 532828.9323 EPtot = -2059352.6738 BOND = 22028.8406 ANGLE = 58333.9117 DIHED = 77347.2170 1-4 NB = 25659.8243 1-4 EEL = 341100.4420 VDWAALS = 216140.0174 EELEC = -2799962.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 88732.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526521.5010 EKtot = 532334.8353 EPtot = -2058856.3363 BOND = 21974.0861 ANGLE = 58593.7282 DIHED = 77435.2171 1-4 NB = 25757.3732 1-4 EEL = 340958.2598 VDWAALS = 217417.0407 EELEC = -2800992.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 88733.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526520.6621 EKtot = 533114.4985 EPtot = -2059635.1606 BOND = 22205.8251 ANGLE = 58519.8278 DIHED = 77338.5348 1-4 NB = 25577.9379 1-4 EEL = 340822.2966 VDWAALS = 216279.9002 EELEC = -2800379.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 88734.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526526.0780 EKtot = 532261.0997 EPtot = -2058787.1777 BOND = 21998.6265 ANGLE = 58297.1426 DIHED = 77355.2591 1-4 NB = 25713.4317 1-4 EEL = 340776.2818 VDWAALS = 217109.4199 EELEC = -2800037.3394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 88735.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526520.3301 EKtot = 533276.4677 EPtot = -2059796.7978 BOND = 22012.3509 ANGLE = 58321.4412 DIHED = 77373.4926 1-4 NB = 25668.3614 1-4 EEL = 341002.6497 VDWAALS = 217033.4824 EELEC = -2801208.5760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 88736.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526515.3088 EKtot = 533144.5425 EPtot = -2059659.8513 BOND = 22081.0681 ANGLE = 58501.2304 DIHED = 77218.6022 1-4 NB = 25585.9582 1-4 EEL = 341119.1463 VDWAALS = 217369.5340 EELEC = -2801535.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 88737.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526521.1088 EKtot = 533558.2245 EPtot = -2060079.3333 BOND = 21984.1487 ANGLE = 58306.8312 DIHED = 77353.6109 1-4 NB = 25563.1759 1-4 EEL = 341112.7895 VDWAALS = 217380.7661 EELEC = -2801780.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 88738.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526525.7767 EKtot = 533643.8269 EPtot = -2060169.6035 BOND = 21843.2818 ANGLE = 58381.9955 DIHED = 77145.5312 1-4 NB = 25707.1717 1-4 EEL = 341260.1866 VDWAALS = 217822.7894 EELEC = -2802330.5598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 88739.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526509.6270 EKtot = 532695.1585 EPtot = -2059204.7855 BOND = 21928.1713 ANGLE = 58563.1023 DIHED = 77432.1581 1-4 NB = 25686.3159 1-4 EEL = 340881.5611 VDWAALS = 217080.5952 EELEC = -2800776.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 88740.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526517.6612 EKtot = 532462.8783 EPtot = -2058980.5395 BOND = 22049.7019 ANGLE = 58266.5178 DIHED = 77454.8390 1-4 NB = 25699.0135 1-4 EEL = 340924.7335 VDWAALS = 216527.6850 EELEC = -2799903.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 88741.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526518.1109 EKtot = 532541.9601 EPtot = -2059060.0710 BOND = 21968.6233 ANGLE = 58330.8478 DIHED = 77144.9563 1-4 NB = 25579.1323 1-4 EEL = 341288.6350 VDWAALS = 215998.5410 EELEC = -2799370.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 88742.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526517.8793 EKtot = 533052.5390 EPtot = -2059570.4183 BOND = 22052.2781 ANGLE = 57965.8591 DIHED = 77382.0399 1-4 NB = 25670.6299 1-4 EEL = 341218.3029 VDWAALS = 217216.3820 EELEC = -2801075.9103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 88743.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526518.1427 EKtot = 533919.5999 EPtot = -2060437.7427 BOND = 22117.4484 ANGLE = 58435.7521 DIHED = 77268.3965 1-4 NB = 25563.9375 1-4 EEL = 340757.6438 VDWAALS = 216419.3906 EELEC = -2801000.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 88744.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526518.8833 EKtot = 533145.0557 EPtot = -2059663.9389 BOND = 22017.0872 ANGLE = 58504.3484 DIHED = 77187.5449 1-4 NB = 25550.5043 1-4 EEL = 340921.7470 VDWAALS = 217454.1129 EELEC = -2801299.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 88745.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526519.4167 EKtot = 532619.0689 EPtot = -2059138.4856 BOND = 22025.9239 ANGLE = 58327.6024 DIHED = 77364.8088 1-4 NB = 25745.1877 1-4 EEL = 341249.7969 VDWAALS = 216998.0582 EELEC = -2800849.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 88746.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526515.0214 EKtot = 533292.3083 EPtot = -2059807.3297 BOND = 21862.3497 ANGLE = 58354.7031 DIHED = 77331.0507 1-4 NB = 25562.6061 1-4 EEL = 341279.5342 VDWAALS = 216803.2084 EELEC = -2801000.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 88747.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526520.7595 EKtot = 532789.7548 EPtot = -2059310.5143 BOND = 22060.7201 ANGLE = 58211.8241 DIHED = 77205.8759 1-4 NB = 25617.9108 1-4 EEL = 341047.7931 VDWAALS = 216437.9415 EELEC = -2799892.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 88748.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526518.3437 EKtot = 533129.7174 EPtot = -2059648.0610 BOND = 21938.0173 ANGLE = 58117.7999 DIHED = 77259.5161 1-4 NB = 25679.3330 1-4 EEL = 341495.6534 VDWAALS = 217787.7037 EELEC = -2801926.0844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 88749.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526515.1248 EKtot = 533566.2445 EPtot = -2060081.3693 BOND = 22011.0027 ANGLE = 58424.1222 DIHED = 77271.7709 1-4 NB = 25706.9140 1-4 EEL = 341491.4570 VDWAALS = 216949.5421 EELEC = -2801936.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 88750.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526518.5048 EKtot = 532556.3721 EPtot = -2059074.8769 BOND = 21941.6792 ANGLE = 58355.8660 DIHED = 77292.8016 1-4 NB = 25729.4987 1-4 EEL = 341033.4355 VDWAALS = 216590.0474 EELEC = -2800018.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 88751.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526517.8230 EKtot = 532407.6287 EPtot = -2058925.4517 BOND = 21944.0411 ANGLE = 58483.5092 DIHED = 77256.2276 1-4 NB = 25566.3856 1-4 EEL = 341218.1046 VDWAALS = 215346.9631 EELEC = -2798740.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 88752.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1526516.4321 EKtot = 534098.5698 EPtot = -2060615.0019 BOND = 21889.3814 ANGLE = 58260.7092 DIHED = 77377.2730 1-4 NB = 25803.7301 1-4 EEL = 341222.7815 VDWAALS = 216231.4489 EELEC = -2801400.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 88753.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526517.9375 EKtot = 532899.5098 EPtot = -2059417.4473 BOND = 22002.7780 ANGLE = 58450.2419 DIHED = 77437.3470 1-4 NB = 25788.4070 1-4 EEL = 341193.1116 VDWAALS = 216940.7099 EELEC = -2801230.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 88754.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526517.6088 EKtot = 532994.1434 EPtot = -2059511.7522 BOND = 22091.1792 ANGLE = 58239.9501 DIHED = 77475.2444 1-4 NB = 25646.4965 1-4 EEL = 341196.2396 VDWAALS = 216682.9770 EELEC = -2800843.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 88755.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526518.9913 EKtot = 532617.2652 EPtot = -2059136.2566 BOND = 22156.6728 ANGLE = 58272.4177 DIHED = 77238.5839 1-4 NB = 25645.0302 1-4 EEL = 341275.9496 VDWAALS = 217502.8426 EELEC = -2801227.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 88756.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526518.0689 EKtot = 533338.8896 EPtot = -2059856.9584 BOND = 22091.5789 ANGLE = 58086.7465 DIHED = 77427.9693 1-4 NB = 25716.8748 1-4 EEL = 341013.7881 VDWAALS = 215994.3949 EELEC = -2800188.3111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 88757.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526516.6732 EKtot = 533083.2715 EPtot = -2059599.9448 BOND = 21815.4286 ANGLE = 58792.9252 DIHED = 77280.7375 1-4 NB = 25743.2522 1-4 EEL = 341037.9303 VDWAALS = 217225.3112 EELEC = -2801495.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 88758.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526514.6960 EKtot = 532835.7701 EPtot = -2059350.4662 BOND = 22057.9693 ANGLE = 58621.7307 DIHED = 77425.4194 1-4 NB = 25724.4775 1-4 EEL = 341069.4189 VDWAALS = 217842.3016 EELEC = -2802091.7836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 88759.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526521.8469 EKtot = 533404.7686 EPtot = -2059926.6155 BOND = 22068.9147 ANGLE = 58445.3260 DIHED = 77246.7368 1-4 NB = 25681.8124 1-4 EEL = 341178.3620 VDWAALS = 217989.1167 EELEC = -2802536.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 88760.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526514.5826 EKtot = 532977.5620 EPtot = -2059492.1446 BOND = 22183.7703 ANGLE = 58554.3478 DIHED = 77222.2160 1-4 NB = 25526.3995 1-4 EEL = 340992.2693 VDWAALS = 216430.6307 EELEC = -2800401.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 88761.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526521.7469 EKtot = 533335.4816 EPtot = -2059857.2285 BOND = 21899.2350 ANGLE = 58433.6713 DIHED = 77481.7366 1-4 NB = 25641.7829 1-4 EEL = 341312.1697 VDWAALS = 216544.7184 EELEC = -2801170.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 88762.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526521.9887 EKtot = 532733.5010 EPtot = -2059255.4897 BOND = 21935.4029 ANGLE = 58497.7332 DIHED = 77288.0833 1-4 NB = 25549.7644 1-4 EEL = 341014.5525 VDWAALS = 216506.6801 EELEC = -2800047.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 88763.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526521.6119 EKtot = 533082.4526 EPtot = -2059604.0646 BOND = 21969.9496 ANGLE = 58147.8166 DIHED = 77180.9316 1-4 NB = 25678.6971 1-4 EEL = 341422.0041 VDWAALS = 217222.7079 EELEC = -2801226.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 88764.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526516.5134 EKtot = 532956.1706 EPtot = -2059472.6840 BOND = 22142.0762 ANGLE = 58316.1819 DIHED = 77413.3811 1-4 NB = 25583.6327 1-4 EEL = 340925.6726 VDWAALS = 216543.6026 EELEC = -2800397.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 88765.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526517.8880 EKtot = 532449.8886 EPtot = -2058967.7766 BOND = 21824.3888 ANGLE = 58420.8470 DIHED = 77148.8356 1-4 NB = 25755.7027 1-4 EEL = 341410.0795 VDWAALS = 218180.2253 EELEC = -2801707.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 88766.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526523.1106 EKtot = 533670.7856 EPtot = -2060193.8962 BOND = 22056.9507 ANGLE = 57945.7088 DIHED = 77410.4091 1-4 NB = 25630.6981 1-4 EEL = 341348.3295 VDWAALS = 218148.2131 EELEC = -2802734.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 88767.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526526.4059 EKtot = 533231.1686 EPtot = -2059757.5745 BOND = 21826.2670 ANGLE = 58212.7399 DIHED = 77403.8285 1-4 NB = 25758.7336 1-4 EEL = 341102.8124 VDWAALS = 215999.8383 EELEC = -2800061.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 88768.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526520.6163 EKtot = 532590.7102 EPtot = -2059111.3264 BOND = 22073.9953 ANGLE = 58290.5296 DIHED = 77475.5402 1-4 NB = 25710.2861 1-4 EEL = 341295.3677 VDWAALS = 218367.4182 EELEC = -2802324.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 88769.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526520.4102 EKtot = 532829.4164 EPtot = -2059349.8265 BOND = 22155.8057 ANGLE = 58427.1045 DIHED = 77264.5649 1-4 NB = 25552.4966 1-4 EEL = 341007.4124 VDWAALS = 218112.0980 EELEC = -2801869.3087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 88770.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526522.5044 EKtot = 533345.8128 EPtot = -2059868.3172 BOND = 21807.7115 ANGLE = 58261.6001 DIHED = 77289.8283 1-4 NB = 25663.0993 1-4 EEL = 341027.5860 VDWAALS = 217427.7801 EELEC = -2801345.9225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 88771.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526520.8205 EKtot = 533034.3616 EPtot = -2059555.1821 BOND = 22175.9907 ANGLE = 58319.4402 DIHED = 77332.2007 1-4 NB = 25604.0790 1-4 EEL = 341198.1203 VDWAALS = 216592.8182 EELEC = -2800777.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 88772.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526522.7366 EKtot = 532929.6397 EPtot = -2059452.3763 BOND = 22021.7484 ANGLE = 58240.7816 DIHED = 77209.6338 1-4 NB = 25605.9495 1-4 EEL = 341438.3693 VDWAALS = 217106.8477 EELEC = -2801075.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 88773.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526513.2482 EKtot = 532947.3029 EPtot = -2059460.5511 BOND = 22063.4207 ANGLE = 58365.7101 DIHED = 77273.7350 1-4 NB = 25671.3804 1-4 EEL = 341321.7221 VDWAALS = 217719.6907 EELEC = -2801876.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 88774.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526517.3220 EKtot = 532507.2116 EPtot = -2059024.5337 BOND = 22082.8855 ANGLE = 58720.1402 DIHED = 77262.8832 1-4 NB = 25650.1551 1-4 EEL = 340985.0471 VDWAALS = 217534.3294 EELEC = -2801259.9742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 88775.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526523.9872 EKtot = 533233.5858 EPtot = -2059757.5730 BOND = 21814.9663 ANGLE = 58350.7846 DIHED = 77425.0240 1-4 NB = 25682.6956 1-4 EEL = 341152.6558 VDWAALS = 217913.1343 EELEC = -2802096.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 88776.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526522.4065 EKtot = 533411.9285 EPtot = -2059934.3350 BOND = 22047.6586 ANGLE = 58250.4356 DIHED = 77219.9372 1-4 NB = 25804.3881 1-4 EEL = 341413.3001 VDWAALS = 216810.7942 EELEC = -2801480.8488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 88777.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526522.3078 EKtot = 533431.1693 EPtot = -2059953.4771 BOND = 22204.4998 ANGLE = 58257.1783 DIHED = 77428.3172 1-4 NB = 25725.7408 1-4 EEL = 341346.8532 VDWAALS = 217061.8699 EELEC = -2801977.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 88778.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526522.4319 EKtot = 533243.1805 EPtot = -2059765.6124 BOND = 22165.2110 ANGLE = 58287.4148 DIHED = 77294.9048 1-4 NB = 25618.7576 1-4 EEL = 341364.6797 VDWAALS = 216044.0242 EELEC = -2800540.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 88779.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526519.1456 EKtot = 532698.8178 EPtot = -2059217.9634 BOND = 22150.8783 ANGLE = 58131.9728 DIHED = 77491.4087 1-4 NB = 25648.9087 1-4 EEL = 341066.0160 VDWAALS = 218163.7869 EELEC = -2801870.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 88780.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526517.6093 EKtot = 532028.3633 EPtot = -2058545.9726 BOND = 22082.5331 ANGLE = 58529.6212 DIHED = 77315.3378 1-4 NB = 25635.5905 1-4 EEL = 341191.5627 VDWAALS = 217654.9827 EELEC = -2800955.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 88781.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526518.3937 EKtot = 534059.7101 EPtot = -2060578.1038 BOND = 21990.7845 ANGLE = 58371.7398 DIHED = 77449.5488 1-4 NB = 25663.6463 1-4 EEL = 341261.9695 VDWAALS = 217170.7203 EELEC = -2802486.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 88782.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526518.4580 EKtot = 533810.9794 EPtot = -2060329.4375 BOND = 22239.9327 ANGLE = 58301.8241 DIHED = 77304.7504 1-4 NB = 25653.5955 1-4 EEL = 341414.4344 VDWAALS = 216796.6416 EELEC = -2802040.6161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 88783.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526517.4379 EKtot = 534003.3783 EPtot = -2060520.8162 BOND = 22121.9653 ANGLE = 58239.1605 DIHED = 77296.9347 1-4 NB = 25620.4580 1-4 EEL = 341018.9771 VDWAALS = 218242.4171 EELEC = -2803060.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 88784.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526519.5806 EKtot = 533095.2809 EPtot = -2059614.8616 BOND = 21993.4169 ANGLE = 58447.3475 DIHED = 77265.6561 1-4 NB = 25657.9212 1-4 EEL = 341439.2991 VDWAALS = 217789.6016 EELEC = -2802208.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 88785.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526517.8994 EKtot = 532197.4535 EPtot = -2058715.3528 BOND = 21850.6092 ANGLE = 58813.5543 DIHED = 77371.6301 1-4 NB = 25618.5234 1-4 EEL = 341242.5797 VDWAALS = 217542.7975 EELEC = -2801155.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 88786.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526521.6110 EKtot = 532804.1833 EPtot = -2059325.7943 BOND = 22121.4993 ANGLE = 58447.6160 DIHED = 77327.4077 1-4 NB = 25675.0474 1-4 EEL = 341322.6495 VDWAALS = 217289.1181 EELEC = -2801509.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 88787.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526519.4847 EKtot = 533376.3560 EPtot = -2059895.8408 BOND = 22225.0947 ANGLE = 58168.5969 DIHED = 77130.1890 1-4 NB = 25652.6767 1-4 EEL = 341399.1596 VDWAALS = 216449.4436 EELEC = -2800921.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 88788.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526518.9178 EKtot = 532489.1637 EPtot = -2059008.0815 BOND = 22105.4969 ANGLE = 58334.2393 DIHED = 77442.3916 1-4 NB = 25597.6063 1-4 EEL = 341341.3798 VDWAALS = 216705.1746 EELEC = -2800534.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 88789.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526517.5686 EKtot = 532106.4038 EPtot = -2058623.9725 BOND = 22134.0819 ANGLE = 58596.9443 DIHED = 77358.6177 1-4 NB = 25599.5539 1-4 EEL = 341041.8454 VDWAALS = 215799.1430 EELEC = -2799154.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 88790.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526520.2031 EKtot = 533364.3103 EPtot = -2059884.5135 BOND = 22137.9942 ANGLE = 58363.9630 DIHED = 77368.8340 1-4 NB = 25699.6910 1-4 EEL = 341007.5315 VDWAALS = 216337.7990 EELEC = -2800800.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 88791.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526515.8610 EKtot = 533359.7558 EPtot = -2059875.6169 BOND = 22155.0701 ANGLE = 58574.5246 DIHED = 77201.5678 1-4 NB = 25732.2341 1-4 EEL = 341180.9792 VDWAALS = 218269.6002 EELEC = -2802989.5930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 88792.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526517.1703 EKtot = 533156.0662 EPtot = -2059673.2365 BOND = 22074.8164 ANGLE = 58579.0517 DIHED = 77360.2699 1-4 NB = 25667.8401 1-4 EEL = 341252.1310 VDWAALS = 216770.7065 EELEC = -2801378.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 88793.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526519.5438 EKtot = 533275.3087 EPtot = -2059794.8525 BOND = 21946.9132 ANGLE = 58478.9193 DIHED = 77191.7695 1-4 NB = 25763.3523 1-4 EEL = 341276.8152 VDWAALS = 216782.4201 EELEC = -2801235.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 88794.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526517.2739 EKtot = 533182.4193 EPtot = -2059699.6932 BOND = 22132.3119 ANGLE = 58226.8782 DIHED = 77208.6729 1-4 NB = 25757.3817 1-4 EEL = 341443.6516 VDWAALS = 217211.7559 EELEC = -2801680.3454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 88795.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526524.3655 EKtot = 533217.0109 EPtot = -2059741.3764 BOND = 21925.7105 ANGLE = 58523.9638 DIHED = 77308.4271 1-4 NB = 25729.9329 1-4 EEL = 341054.3265 VDWAALS = 217163.5798 EELEC = -2801447.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 88796.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526519.8160 EKtot = 533417.4642 EPtot = -2059937.2803 BOND = 22003.2515 ANGLE = 58380.2410 DIHED = 77270.5670 1-4 NB = 25729.7579 1-4 EEL = 341329.9971 VDWAALS = 217158.3842 EELEC = -2801809.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 88797.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526520.4967 EKtot = 532583.3363 EPtot = -2059103.8331 BOND = 21873.2071 ANGLE = 58881.7674 DIHED = 77337.9573 1-4 NB = 25687.4388 1-4 EEL = 341308.8993 VDWAALS = 217238.1647 EELEC = -2801431.2677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 88798.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526520.9898 EKtot = 533942.6066 EPtot = -2060463.5963 BOND = 22140.3019 ANGLE = 58289.0433 DIHED = 77379.4049 1-4 NB = 25594.2520 1-4 EEL = 341144.3222 VDWAALS = 218109.5741 EELEC = -2803120.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 88799.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526518.8788 EKtot = 533510.3667 EPtot = -2060029.2455 BOND = 22008.0788 ANGLE = 58570.7982 DIHED = 77520.8126 1-4 NB = 25571.0000 1-4 EEL = 340933.7659 VDWAALS = 217297.5809 EELEC = -2801931.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 88800.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526524.8866 EKtot = 532895.9430 EPtot = -2059420.8296 BOND = 21954.4492 ANGLE = 58334.9649 DIHED = 77282.9110 1-4 NB = 25725.2025 1-4 EEL = 341211.9923 VDWAALS = 216275.8644 EELEC = -2800206.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 88801.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526522.9428 EKtot = 533238.2075 EPtot = -2059761.1503 BOND = 22046.5613 ANGLE = 58338.9927 DIHED = 77317.8879 1-4 NB = 25653.5042 1-4 EEL = 340978.7765 VDWAALS = 216765.2441 EELEC = -2800862.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 88802.000 TEMP(K) = 349.31 PRESS = 0.0 Etot = -1526523.0056 EKtot = 534344.4186 EPtot = -2060867.4242 BOND = 22071.9526 ANGLE = 58264.8339 DIHED = 77258.5166 1-4 NB = 25597.5169 1-4 EEL = 341188.1927 VDWAALS = 217431.0775 EELEC = -2802679.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 88803.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526518.5824 EKtot = 532970.5925 EPtot = -2059489.1749 BOND = 21970.2561 ANGLE = 58641.1775 DIHED = 77472.5306 1-4 NB = 25657.8254 1-4 EEL = 341339.0077 VDWAALS = 217042.8999 EELEC = -2801612.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 88804.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526515.1968 EKtot = 532652.3145 EPtot = -2059167.5113 BOND = 22233.0488 ANGLE = 58293.4876 DIHED = 77456.0413 1-4 NB = 25708.6004 1-4 EEL = 341159.6803 VDWAALS = 216709.2065 EELEC = -2800727.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 88805.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526518.7977 EKtot = 533189.8798 EPtot = -2059708.6774 BOND = 21992.0319 ANGLE = 58531.0818 DIHED = 77384.3649 1-4 NB = 25581.5643 1-4 EEL = 341090.8992 VDWAALS = 217587.1123 EELEC = -2801875.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 88806.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526519.2098 EKtot = 533673.0498 EPtot = -2060192.2597 BOND = 22104.3870 ANGLE = 58393.3512 DIHED = 77225.5392 1-4 NB = 25658.2417 1-4 EEL = 341136.3829 VDWAALS = 217709.4871 EELEC = -2802419.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 88807.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526523.6518 EKtot = 532592.9619 EPtot = -2059116.6137 BOND = 21879.4357 ANGLE = 58663.4704 DIHED = 77395.3302 1-4 NB = 25613.3111 1-4 EEL = 340865.1522 VDWAALS = 216342.4175 EELEC = -2799875.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 88808.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526515.8751 EKtot = 532534.5736 EPtot = -2059050.4487 BOND = 21925.6238 ANGLE = 58831.4667 DIHED = 77288.5866 1-4 NB = 25579.3316 1-4 EEL = 340771.6030 VDWAALS = 216524.4303 EELEC = -2799971.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 88809.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526525.5245 EKtot = 533400.3520 EPtot = -2059925.8764 BOND = 21951.7635 ANGLE = 58440.3833 DIHED = 77344.3708 1-4 NB = 25708.6345 1-4 EEL = 341378.2006 VDWAALS = 215756.1526 EELEC = -2800505.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 88810.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526513.7662 EKtot = 532305.6327 EPtot = -2058819.3989 BOND = 22054.1571 ANGLE = 58742.1758 DIHED = 77214.6993 1-4 NB = 25663.8526 1-4 EEL = 340871.4684 VDWAALS = 218201.0366 EELEC = -2801566.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 88811.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526517.9957 EKtot = 533181.7219 EPtot = -2059699.7176 BOND = 22142.2325 ANGLE = 58254.7561 DIHED = 77251.7642 1-4 NB = 25719.5552 1-4 EEL = 341226.4145 VDWAALS = 218769.9976 EELEC = -2803064.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 88812.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526519.2635 EKtot = 533913.6535 EPtot = -2060432.9170 BOND = 21803.5281 ANGLE = 58649.5447 DIHED = 77341.2853 1-4 NB = 25715.9214 1-4 EEL = 341301.8359 VDWAALS = 217097.2557 EELEC = -2802342.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 88813.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526514.9023 EKtot = 532387.4247 EPtot = -2058902.3270 BOND = 21787.3524 ANGLE = 58634.2596 DIHED = 77442.8228 1-4 NB = 25610.7030 1-4 EEL = 341051.7525 VDWAALS = 216740.3723 EELEC = -2800169.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 88814.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526521.7188 EKtot = 533505.3653 EPtot = -2060027.0841 BOND = 21914.7662 ANGLE = 58784.8177 DIHED = 77527.7907 1-4 NB = 25699.7359 1-4 EEL = 341416.1267 VDWAALS = 217327.0382 EELEC = -2802697.3597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 88815.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526520.4416 EKtot = 533459.9842 EPtot = -2059980.4258 BOND = 22129.8629 ANGLE = 58461.9995 DIHED = 77457.4962 1-4 NB = 25658.6930 1-4 EEL = 341219.6172 VDWAALS = 217046.2817 EELEC = -2801954.3762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 88816.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526513.2008 EKtot = 532690.1021 EPtot = -2059203.3029 BOND = 22126.4986 ANGLE = 58836.3241 DIHED = 77365.1527 1-4 NB = 25492.5447 1-4 EEL = 341112.8182 VDWAALS = 216255.4969 EELEC = -2800392.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 88817.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526521.2366 EKtot = 533512.0768 EPtot = -2060033.3135 BOND = 22400.1609 ANGLE = 58389.2686 DIHED = 77516.0686 1-4 NB = 25544.6308 1-4 EEL = 340972.0563 VDWAALS = 216877.1307 EELEC = -2801732.6292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 88818.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526518.7798 EKtot = 533792.7336 EPtot = -2060311.5135 BOND = 22111.5385 ANGLE = 58690.4929 DIHED = 77402.9304 1-4 NB = 25607.0318 1-4 EEL = 341427.3319 VDWAALS = 217184.6744 EELEC = -2802735.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 88819.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526520.4699 EKtot = 533579.0071 EPtot = -2060099.4770 BOND = 21753.9661 ANGLE = 58320.7099 DIHED = 77296.3369 1-4 NB = 25780.2508 1-4 EEL = 341513.6344 VDWAALS = 217791.7600 EELEC = -2802556.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 88820.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526523.8437 EKtot = 533628.9520 EPtot = -2060152.7956 BOND = 22082.5656 ANGLE = 58248.0996 DIHED = 77409.1839 1-4 NB = 25625.6589 1-4 EEL = 341171.5884 VDWAALS = 217443.4941 EELEC = -2802133.3862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 88821.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526511.9491 EKtot = 532745.1498 EPtot = -2059257.0989 BOND = 22301.9004 ANGLE = 58551.4845 DIHED = 77461.4421 1-4 NB = 25608.7529 1-4 EEL = 341185.4612 VDWAALS = 218717.9619 EELEC = -2803084.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 88822.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526512.1641 EKtot = 533704.5233 EPtot = -2060216.6875 BOND = 22040.2518 ANGLE = 58386.9779 DIHED = 77265.6705 1-4 NB = 25702.4914 1-4 EEL = 341313.2681 VDWAALS = 215303.5277 EELEC = -2800228.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 88823.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526515.2951 EKtot = 532060.2420 EPtot = -2058575.5371 BOND = 22143.6028 ANGLE = 58478.9047 DIHED = 77548.4540 1-4 NB = 25571.4577 1-4 EEL = 341078.5640 VDWAALS = 218269.9059 EELEC = -2801666.4261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 88824.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526509.1624 EKtot = 532783.4295 EPtot = -2059292.5919 BOND = 22105.0297 ANGLE = 58465.3029 DIHED = 77292.4971 1-4 NB = 25713.0945 1-4 EEL = 341308.6977 VDWAALS = 217709.6541 EELEC = -2801886.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 88825.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526518.0330 EKtot = 532925.7885 EPtot = -2059443.8215 BOND = 21675.9563 ANGLE = 58315.2761 DIHED = 77432.0572 1-4 NB = 25700.0320 1-4 EEL = 341325.1109 VDWAALS = 217514.7913 EELEC = -2801407.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 88826.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526521.6949 EKtot = 533572.5187 EPtot = -2060094.2136 BOND = 21940.9698 ANGLE = 58358.1022 DIHED = 77502.3164 1-4 NB = 25706.8944 1-4 EEL = 341216.8760 VDWAALS = 216798.8097 EELEC = -2801618.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 88827.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526518.2123 EKtot = 532493.0771 EPtot = -2059011.2894 BOND = 22024.2031 ANGLE = 58332.9169 DIHED = 77426.1335 1-4 NB = 25835.9772 1-4 EEL = 341161.1247 VDWAALS = 216962.4107 EELEC = -2800754.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 88828.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526517.8466 EKtot = 533579.2157 EPtot = -2060097.0622 BOND = 22049.2351 ANGLE = 58624.9463 DIHED = 77387.8791 1-4 NB = 25711.6436 1-4 EEL = 341253.7919 VDWAALS = 218648.0193 EELEC = -2803772.5775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 88829.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526518.6412 EKtot = 533172.9491 EPtot = -2059691.5903 BOND = 22014.8887 ANGLE = 58592.4122 DIHED = 77436.7161 1-4 NB = 25744.7359 1-4 EEL = 341353.5220 VDWAALS = 218220.8693 EELEC = -2803054.7345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 88830.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526521.6373 EKtot = 533068.0337 EPtot = -2059589.6710 BOND = 22037.0075 ANGLE = 58501.7311 DIHED = 77283.6469 1-4 NB = 25725.2730 1-4 EEL = 341220.4985 VDWAALS = 217830.8219 EELEC = -2802188.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 88831.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526516.7994 EKtot = 532585.0171 EPtot = -2059101.8166 BOND = 22317.3145 ANGLE = 58720.3117 DIHED = 77216.0484 1-4 NB = 25654.9731 1-4 EEL = 341014.9727 VDWAALS = 217323.0868 EELEC = -2801348.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 88832.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526515.9976 EKtot = 533406.0748 EPtot = -2059922.0725 BOND = 22176.5304 ANGLE = 58444.7391 DIHED = 77309.0832 1-4 NB = 25573.1518 1-4 EEL = 341390.4782 VDWAALS = 216826.7689 EELEC = -2801642.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 88833.000 TEMP(K) = 349.25 PRESS = 0.0 Etot = -1526520.7860 EKtot = 534256.2258 EPtot = -2060777.0118 BOND = 21985.8327 ANGLE = 58555.0304 DIHED = 77140.5266 1-4 NB = 25633.7668 1-4 EEL = 341342.3315 VDWAALS = 217711.2495 EELEC = -2803145.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 88834.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526519.2215 EKtot = 532864.5743 EPtot = -2059383.7958 BOND = 22067.7741 ANGLE = 58732.8847 DIHED = 77474.4154 1-4 NB = 25699.3330 1-4 EEL = 341258.5162 VDWAALS = 217167.7591 EELEC = -2801784.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 88835.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526517.0978 EKtot = 532983.6226 EPtot = -2059500.7205 BOND = 22226.4979 ANGLE = 58589.8349 DIHED = 77495.0656 1-4 NB = 25616.3814 1-4 EEL = 341346.3466 VDWAALS = 217294.8339 EELEC = -2802069.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 88836.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526519.2702 EKtot = 531865.3570 EPtot = -2058384.6273 BOND = 22122.3239 ANGLE = 59024.9398 DIHED = 77430.9611 1-4 NB = 25550.1027 1-4 EEL = 340919.1391 VDWAALS = 217543.2817 EELEC = -2800975.3756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 88837.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526523.3200 EKtot = 533298.7011 EPtot = -2059822.0211 BOND = 22274.4479 ANGLE = 58652.4396 DIHED = 77251.1818 1-4 NB = 25503.1097 1-4 EEL = 341114.9484 VDWAALS = 218978.7098 EELEC = -2803596.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 88838.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526516.4107 EKtot = 532768.8802 EPtot = -2059285.2910 BOND = 22156.6427 ANGLE = 58998.7053 DIHED = 77408.0136 1-4 NB = 25509.4870 1-4 EEL = 340626.6745 VDWAALS = 216382.8680 EELEC = -2800367.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 88839.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526525.0937 EKtot = 533815.0887 EPtot = -2060340.1824 BOND = 22144.9867 ANGLE = 58490.1691 DIHED = 77229.9931 1-4 NB = 25658.7955 1-4 EEL = 340942.9015 VDWAALS = 217518.1898 EELEC = -2802325.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 88840.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526520.6408 EKtot = 533413.6073 EPtot = -2059934.2481 BOND = 22115.7854 ANGLE = 58404.4207 DIHED = 77295.8872 1-4 NB = 25616.3670 1-4 EEL = 341236.6444 VDWAALS = 217469.6292 EELEC = -2802072.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 88841.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526521.2604 EKtot = 532791.6894 EPtot = -2059312.9497 BOND = 22059.5150 ANGLE = 58477.6112 DIHED = 77387.0821 1-4 NB = 25639.8481 1-4 EEL = 341070.2166 VDWAALS = 216768.2593 EELEC = -2800715.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 88842.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526523.2514 EKtot = 532746.0392 EPtot = -2059269.2906 BOND = 22046.2432 ANGLE = 58555.2467 DIHED = 77300.1244 1-4 NB = 25551.7776 1-4 EEL = 341188.6314 VDWAALS = 216666.3907 EELEC = -2800577.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 88843.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526522.7880 EKtot = 532984.9234 EPtot = -2059507.7114 BOND = 22061.5963 ANGLE = 58706.3186 DIHED = 77499.9872 1-4 NB = 25615.8097 1-4 EEL = 341231.9364 VDWAALS = 217210.9392 EELEC = -2801834.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 88844.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526525.4318 EKtot = 533824.0209 EPtot = -2060349.4527 BOND = 21933.0843 ANGLE = 58396.6508 DIHED = 77338.9334 1-4 NB = 25864.6867 1-4 EEL = 341318.0462 VDWAALS = 217202.9474 EELEC = -2802403.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 88845.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526519.2472 EKtot = 533422.0872 EPtot = -2059941.3343 BOND = 22097.3166 ANGLE = 58808.3922 DIHED = 77152.4004 1-4 NB = 25611.3330 1-4 EEL = 341014.9455 VDWAALS = 217471.3406 EELEC = -2802097.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 88846.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526524.4333 EKtot = 533271.7228 EPtot = -2059796.1561 BOND = 22118.5736 ANGLE = 58722.8558 DIHED = 77426.6847 1-4 NB = 25618.9252 1-4 EEL = 341197.2080 VDWAALS = 216024.3838 EELEC = -2800904.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 88847.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526517.8660 EKtot = 533155.0874 EPtot = -2059672.9535 BOND = 21902.5032 ANGLE = 58337.8268 DIHED = 77369.7799 1-4 NB = 25608.2258 1-4 EEL = 341496.4323 VDWAALS = 216886.3229 EELEC = -2801274.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 88848.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526524.9459 EKtot = 533679.3018 EPtot = -2060204.2477 BOND = 22101.8944 ANGLE = 58515.6591 DIHED = 77245.4958 1-4 NB = 25682.8519 1-4 EEL = 341323.0332 VDWAALS = 216923.5110 EELEC = -2801996.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 88849.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526520.0655 EKtot = 533670.3717 EPtot = -2060190.4371 BOND = 22088.4995 ANGLE = 58371.4683 DIHED = 77372.6401 1-4 NB = 25663.9080 1-4 EEL = 341053.7359 VDWAALS = 217251.4160 EELEC = -2801992.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 88850.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526522.1984 EKtot = 533398.1577 EPtot = -2059920.3561 BOND = 21895.0251 ANGLE = 58592.4484 DIHED = 77253.1564 1-4 NB = 25783.3269 1-4 EEL = 341565.7265 VDWAALS = 217346.3504 EELEC = -2802356.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 88851.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526520.0469 EKtot = 533197.2972 EPtot = -2059717.3441 BOND = 22089.2802 ANGLE = 58459.9323 DIHED = 77424.4432 1-4 NB = 25548.8513 1-4 EEL = 341049.6480 VDWAALS = 217222.8313 EELEC = -2801512.3304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 88852.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526520.1566 EKtot = 533642.6459 EPtot = -2060162.8025 BOND = 22076.8065 ANGLE = 58422.9450 DIHED = 77272.0555 1-4 NB = 25595.9958 1-4 EEL = 341212.1548 VDWAALS = 217829.0732 EELEC = -2802571.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 88853.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526517.7927 EKtot = 532619.4539 EPtot = -2059137.2466 BOND = 21892.3210 ANGLE = 58636.1532 DIHED = 77475.1670 1-4 NB = 25720.6530 1-4 EEL = 340835.6537 VDWAALS = 217118.8122 EELEC = -2800816.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 88854.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526523.4852 EKtot = 533605.6471 EPtot = -2060129.1323 BOND = 21948.1602 ANGLE = 58627.6419 DIHED = 77356.9884 1-4 NB = 25633.2203 1-4 EEL = 340721.7611 VDWAALS = 216358.3589 EELEC = -2800775.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 88855.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526521.6173 EKtot = 532401.8621 EPtot = -2058923.4794 BOND = 22300.2453 ANGLE = 58488.4018 DIHED = 77297.5010 1-4 NB = 25604.2825 1-4 EEL = 340898.7647 VDWAALS = 217073.9798 EELEC = -2800586.6545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 88856.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526519.9270 EKtot = 532864.5977 EPtot = -2059384.5247 BOND = 21890.0065 ANGLE = 58684.0579 DIHED = 77231.9878 1-4 NB = 25580.4529 1-4 EEL = 341199.3233 VDWAALS = 216236.1549 EELEC = -2800206.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 88857.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526521.2288 EKtot = 533435.1653 EPtot = -2059956.3941 BOND = 22112.4236 ANGLE = 58404.1820 DIHED = 77316.2359 1-4 NB = 25661.2430 1-4 EEL = 340826.3616 VDWAALS = 215994.8550 EELEC = -2800271.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 88858.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526515.7957 EKtot = 532753.0949 EPtot = -2059268.8906 BOND = 22007.4039 ANGLE = 58473.2755 DIHED = 77416.4317 1-4 NB = 25669.2140 1-4 EEL = 340959.1959 VDWAALS = 217330.0173 EELEC = -2801124.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 88859.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526522.1600 EKtot = 533762.1265 EPtot = -2060284.2865 BOND = 21958.2676 ANGLE = 58557.4506 DIHED = 77410.3491 1-4 NB = 25658.2725 1-4 EEL = 341252.7104 VDWAALS = 216260.3078 EELEC = -2801381.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 88860.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526520.0521 EKtot = 533894.9654 EPtot = -2060415.0175 BOND = 22017.3136 ANGLE = 58388.6305 DIHED = 77409.7863 1-4 NB = 25603.6382 1-4 EEL = 341118.9624 VDWAALS = 217567.2447 EELEC = -2802520.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 88861.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526524.3223 EKtot = 533157.3987 EPtot = -2059681.7211 BOND = 21892.7679 ANGLE = 58405.2692 DIHED = 77373.9984 1-4 NB = 25700.9985 1-4 EEL = 341504.7401 VDWAALS = 217412.7927 EELEC = -2801972.2878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 88862.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526524.7700 EKtot = 533321.4553 EPtot = -2059846.2253 BOND = 22064.2273 ANGLE = 58300.2746 DIHED = 77233.7517 1-4 NB = 25654.8750 1-4 EEL = 341341.0296 VDWAALS = 217832.1012 EELEC = -2802272.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 88863.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526520.8096 EKtot = 533271.7821 EPtot = -2059792.5916 BOND = 21985.1207 ANGLE = 58755.8600 DIHED = 77241.3448 1-4 NB = 25592.7364 1-4 EEL = 341127.3757 VDWAALS = 217750.3341 EELEC = -2802245.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 88864.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526526.1860 EKtot = 533345.7329 EPtot = -2059871.9190 BOND = 22101.4280 ANGLE = 58056.2155 DIHED = 77168.6590 1-4 NB = 25665.6614 1-4 EEL = 341568.9518 VDWAALS = 216372.7177 EELEC = -2800805.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 88865.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526522.2226 EKtot = 533110.6180 EPtot = -2059632.8406 BOND = 21905.2633 ANGLE = 58502.5562 DIHED = 77368.0261 1-4 NB = 25637.7132 1-4 EEL = 341125.9109 VDWAALS = 216942.5137 EELEC = -2801114.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 88866.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526520.5774 EKtot = 532835.8001 EPtot = -2059356.3775 BOND = 22050.6007 ANGLE = 58445.0459 DIHED = 77239.5553 1-4 NB = 25720.5002 1-4 EEL = 341132.4537 VDWAALS = 216860.5580 EELEC = -2800805.0914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 88867.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526524.0419 EKtot = 533361.7924 EPtot = -2059885.8342 BOND = 22010.0540 ANGLE = 58238.8803 DIHED = 77350.5908 1-4 NB = 25744.0650 1-4 EEL = 341516.7817 VDWAALS = 215244.8672 EELEC = -2799991.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 88868.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526517.4500 EKtot = 533011.0984 EPtot = -2059528.5484 BOND = 22117.5585 ANGLE = 58372.1457 DIHED = 77347.8697 1-4 NB = 25651.5144 1-4 EEL = 341334.6697 VDWAALS = 217003.9349 EELEC = -2801356.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 88869.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526517.5448 EKtot = 533241.5393 EPtot = -2059759.0842 BOND = 22228.8755 ANGLE = 58528.9927 DIHED = 77366.5984 1-4 NB = 25625.4554 1-4 EEL = 341066.2408 VDWAALS = 217148.1614 EELEC = -2801723.4083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 88870.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526516.1298 EKtot = 531965.7902 EPtot = -2058481.9200 BOND = 22065.1689 ANGLE = 58728.7060 DIHED = 77279.1689 1-4 NB = 25661.5983 1-4 EEL = 341260.8409 VDWAALS = 216310.4041 EELEC = -2799787.8070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 88871.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526518.8686 EKtot = 532668.1106 EPtot = -2059186.9792 BOND = 21994.6475 ANGLE = 58551.7417 DIHED = 77384.3370 1-4 NB = 25623.0277 1-4 EEL = 341165.8209 VDWAALS = 217493.8295 EELEC = -2801400.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 88872.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526523.3308 EKtot = 532841.3240 EPtot = -2059364.6548 BOND = 21989.1453 ANGLE = 58642.0290 DIHED = 77215.3516 1-4 NB = 25533.7410 1-4 EEL = 341274.0066 VDWAALS = 216671.2088 EELEC = -2800690.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 88873.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526524.1436 EKtot = 533743.8935 EPtot = -2060268.0370 BOND = 21934.4110 ANGLE = 58611.8932 DIHED = 77421.6292 1-4 NB = 25641.7878 1-4 EEL = 340967.5482 VDWAALS = 217576.2560 EELEC = -2802421.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 88874.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526520.0399 EKtot = 532942.9838 EPtot = -2059463.0237 BOND = 21922.7685 ANGLE = 58650.8522 DIHED = 77379.9916 1-4 NB = 25641.9339 1-4 EEL = 341223.0985 VDWAALS = 217347.7671 EELEC = -2801629.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 88875.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526523.5194 EKtot = 533419.3888 EPtot = -2059942.9082 BOND = 21953.6852 ANGLE = 58362.8077 DIHED = 77242.1718 1-4 NB = 25584.2681 1-4 EEL = 341034.7863 VDWAALS = 217739.0595 EELEC = -2801859.6867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 88876.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526515.5332 EKtot = 533094.8407 EPtot = -2059610.3739 BOND = 22082.4524 ANGLE = 58931.0567 DIHED = 77426.2317 1-4 NB = 25662.2323 1-4 EEL = 341316.4054 VDWAALS = 216985.3331 EELEC = -2802014.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 88877.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526515.0055 EKtot = 533537.6675 EPtot = -2060052.6729 BOND = 22267.5571 ANGLE = 58600.5737 DIHED = 77151.5936 1-4 NB = 25641.0359 1-4 EEL = 341209.0819 VDWAALS = 216532.1201 EELEC = -2801454.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 88878.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526521.0011 EKtot = 533586.5513 EPtot = -2060107.5524 BOND = 22126.0523 ANGLE = 58603.1647 DIHED = 77295.7554 1-4 NB = 25665.5492 1-4 EEL = 341176.0186 VDWAALS = 216935.3209 EELEC = -2801909.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 88879.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526520.1446 EKtot = 533026.4893 EPtot = -2059546.6339 BOND = 22111.9148 ANGLE = 58451.3202 DIHED = 77347.3396 1-4 NB = 25688.1755 1-4 EEL = 341221.9502 VDWAALS = 215941.2328 EELEC = -2800308.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 88880.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526524.5537 EKtot = 533378.4103 EPtot = -2059902.9640 BOND = 22088.7221 ANGLE = 58439.2226 DIHED = 77409.5379 1-4 NB = 25618.2879 1-4 EEL = 341220.8799 VDWAALS = 217670.4195 EELEC = -2802350.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 88881.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526530.9776 EKtot = 533877.4195 EPtot = -2060408.3971 BOND = 21994.2832 ANGLE = 58335.0453 DIHED = 77309.0156 1-4 NB = 25639.2339 1-4 EEL = 341261.4362 VDWAALS = 216371.3589 EELEC = -2801318.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 88882.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526521.1349 EKtot = 532651.0734 EPtot = -2059172.2083 BOND = 22041.0235 ANGLE = 58380.4601 DIHED = 77593.4393 1-4 NB = 25560.9546 1-4 EEL = 341044.3798 VDWAALS = 218000.9160 EELEC = -2801793.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 88883.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526520.3941 EKtot = 532537.0578 EPtot = -2059057.4518 BOND = 22124.5490 ANGLE = 58316.2676 DIHED = 77292.7268 1-4 NB = 25619.2215 1-4 EEL = 341099.0794 VDWAALS = 216978.3816 EELEC = -2800487.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 88884.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526514.7905 EKtot = 532876.7588 EPtot = -2059391.5493 BOND = 21946.6307 ANGLE = 58592.8563 DIHED = 77345.6116 1-4 NB = 25603.8207 1-4 EEL = 341260.2770 VDWAALS = 218928.3526 EELEC = -2803069.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 88885.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526517.4948 EKtot = 533107.0919 EPtot = -2059624.5867 BOND = 22186.2863 ANGLE = 58628.4775 DIHED = 77442.0001 1-4 NB = 25628.1070 1-4 EEL = 341213.3433 VDWAALS = 217314.0516 EELEC = -2802036.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 88886.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526515.1136 EKtot = 532641.5620 EPtot = -2059156.6756 BOND = 22060.5759 ANGLE = 58667.9531 DIHED = 77382.6803 1-4 NB = 25585.3991 1-4 EEL = 340969.5563 VDWAALS = 217571.5340 EELEC = -2801394.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 88887.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526515.2614 EKtot = 532584.8067 EPtot = -2059100.0680 BOND = 22036.2827 ANGLE = 58593.2617 DIHED = 77555.6195 1-4 NB = 25600.3183 1-4 EEL = 341174.4942 VDWAALS = 217082.9673 EELEC = -2801143.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 88888.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526514.3374 EKtot = 533224.9841 EPtot = -2059739.3215 BOND = 22165.6847 ANGLE = 58856.7325 DIHED = 77608.0516 1-4 NB = 25487.5766 1-4 EEL = 340754.7973 VDWAALS = 218471.8423 EELEC = -2803084.0065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 88889.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526522.3742 EKtot = 532958.9116 EPtot = -2059481.2858 BOND = 21974.2354 ANGLE = 58601.2611 DIHED = 77451.1895 1-4 NB = 25785.0030 1-4 EEL = 341346.3261 VDWAALS = 217034.3517 EELEC = -2801673.6525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 88890.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526519.2962 EKtot = 532933.2614 EPtot = -2059452.5576 BOND = 22242.5246 ANGLE = 58443.0773 DIHED = 77389.5743 1-4 NB = 25675.0797 1-4 EEL = 340926.1002 VDWAALS = 217233.7869 EELEC = -2801362.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 88891.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526522.4418 EKtot = 533225.0271 EPtot = -2059747.4690 BOND = 22030.2841 ANGLE = 58756.9385 DIHED = 77268.3516 1-4 NB = 25681.9026 1-4 EEL = 341436.3248 VDWAALS = 215810.2396 EELEC = -2800731.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 88892.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526511.2700 EKtot = 532491.7989 EPtot = -2059003.0689 BOND = 22184.4656 ANGLE = 58581.3787 DIHED = 77207.5565 1-4 NB = 25605.1510 1-4 EEL = 341157.2603 VDWAALS = 216136.9631 EELEC = -2799875.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 88893.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526519.0527 EKtot = 533141.7231 EPtot = -2059660.7758 BOND = 22226.8807 ANGLE = 58388.3899 DIHED = 77529.4784 1-4 NB = 25609.2312 1-4 EEL = 341043.5641 VDWAALS = 218086.4293 EELEC = -2802544.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 88894.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526517.3034 EKtot = 533257.6077 EPtot = -2059774.9111 BOND = 22089.5336 ANGLE = 58733.3762 DIHED = 77328.9480 1-4 NB = 25525.2330 1-4 EEL = 340885.0876 VDWAALS = 216712.0443 EELEC = -2801049.1337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 88895.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526518.2162 EKtot = 533172.5568 EPtot = -2059690.7731 BOND = 22053.8393 ANGLE = 58436.2566 DIHED = 77435.5003 1-4 NB = 25648.1343 1-4 EEL = 341259.1763 VDWAALS = 219110.0110 EELEC = -2803633.6908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 88896.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526502.3948 EKtot = 532374.4820 EPtot = -2058876.8768 BOND = 22019.3785 ANGLE = 58706.4000 DIHED = 77389.1813 1-4 NB = 25565.4456 1-4 EEL = 341566.0110 VDWAALS = 216469.8264 EELEC = -2800593.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 88897.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526511.0237 EKtot = 533223.0477 EPtot = -2059734.0714 BOND = 22121.1531 ANGLE = 58640.9964 DIHED = 77519.8634 1-4 NB = 25685.2788 1-4 EEL = 341157.1900 VDWAALS = 217363.3802 EELEC = -2802221.9334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 88898.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526519.6687 EKtot = 533407.3984 EPtot = -2059927.0670 BOND = 22109.3960 ANGLE = 58592.8240 DIHED = 77249.4074 1-4 NB = 25721.2289 1-4 EEL = 340890.0403 VDWAALS = 217804.2129 EELEC = -2802294.1765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 88899.000 TEMP(K) = 349.28 PRESS = 0.0 Etot = -1526525.9735 EKtot = 534300.9406 EPtot = -2060826.9141 BOND = 21900.5953 ANGLE = 58410.5576 DIHED = 77393.2104 1-4 NB = 25712.6124 1-4 EEL = 341228.2607 VDWAALS = 217420.1573 EELEC = -2802892.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 88900.000 TEMP(K) = 349.37 PRESS = 0.0 Etot = -1526522.3196 EKtot = 534437.2372 EPtot = -2060959.5568 BOND = 22222.5704 ANGLE = 58721.7504 DIHED = 77427.1438 1-4 NB = 25646.3624 1-4 EEL = 341200.6570 VDWAALS = 216464.4521 EELEC = -2802642.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 88901.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526525.4712 EKtot = 533326.8497 EPtot = -2059852.3209 BOND = 22058.1413 ANGLE = 58686.1434 DIHED = 77340.9585 1-4 NB = 25588.2025 1-4 EEL = 341060.6440 VDWAALS = 217665.2933 EELEC = -2802251.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 88902.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526521.4901 EKtot = 533098.6030 EPtot = -2059620.0931 BOND = 22287.0467 ANGLE = 58559.1567 DIHED = 77364.4394 1-4 NB = 25556.6073 1-4 EEL = 341034.1983 VDWAALS = 217227.4773 EELEC = -2801649.0188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 88903.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526521.1725 EKtot = 533482.8586 EPtot = -2060004.0310 BOND = 22008.3047 ANGLE = 58610.8925 DIHED = 77134.1206 1-4 NB = 25700.4364 1-4 EEL = 340900.7041 VDWAALS = 217163.7372 EELEC = -2801522.2265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 88904.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526511.3339 EKtot = 532542.0442 EPtot = -2059053.3782 BOND = 22076.9533 ANGLE = 58707.4964 DIHED = 77425.6673 1-4 NB = 25686.6331 1-4 EEL = 341157.6290 VDWAALS = 217165.9453 EELEC = -2801273.7025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 88905.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526518.0928 EKtot = 533175.6228 EPtot = -2059693.7156 BOND = 22177.0771 ANGLE = 58479.4426 DIHED = 77453.0262 1-4 NB = 25638.2296 1-4 EEL = 341338.7720 VDWAALS = 217909.5902 EELEC = -2802689.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 88906.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526510.5604 EKtot = 532851.9747 EPtot = -2059362.5351 BOND = 22140.7274 ANGLE = 58736.6759 DIHED = 77340.9366 1-4 NB = 25661.2353 1-4 EEL = 341010.8544 VDWAALS = 216794.6911 EELEC = -2801047.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 88907.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526515.9798 EKtot = 532929.2492 EPtot = -2059445.2291 BOND = 22068.7991 ANGLE = 58605.9759 DIHED = 77291.8639 1-4 NB = 25660.3923 1-4 EEL = 340765.6102 VDWAALS = 217030.9920 EELEC = -2800868.8623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 88908.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526517.7268 EKtot = 533200.5465 EPtot = -2059718.2733 BOND = 22417.3786 ANGLE = 58562.8414 DIHED = 77258.5760 1-4 NB = 25592.4272 1-4 EEL = 340675.9722 VDWAALS = 217320.0497 EELEC = -2801545.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 88909.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526519.8987 EKtot = 533200.1605 EPtot = -2059720.0592 BOND = 22222.2709 ANGLE = 58824.6064 DIHED = 77224.7976 1-4 NB = 25628.4506 1-4 EEL = 340908.8990 VDWAALS = 216629.3395 EELEC = -2801158.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 88910.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526521.1624 EKtot = 533868.5292 EPtot = -2060389.6916 BOND = 22083.1640 ANGLE = 58780.0223 DIHED = 77242.2263 1-4 NB = 25629.7793 1-4 EEL = 341015.6063 VDWAALS = 218645.0199 EELEC = -2803785.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 88911.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526514.4467 EKtot = 532351.3995 EPtot = -2058865.8462 BOND = 22251.9988 ANGLE = 58778.7052 DIHED = 77211.2010 1-4 NB = 25597.6828 1-4 EEL = 340908.3470 VDWAALS = 218386.7313 EELEC = -2802000.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 88912.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526517.9250 EKtot = 533529.6951 EPtot = -2060047.6202 BOND = 22095.8788 ANGLE = 58806.6615 DIHED = 77337.8791 1-4 NB = 25682.6370 1-4 EEL = 340829.2011 VDWAALS = 218272.8287 EELEC = -2803072.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 88913.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526518.0109 EKtot = 533184.9369 EPtot = -2059702.9479 BOND = 22237.8398 ANGLE = 58655.4864 DIHED = 77332.4646 1-4 NB = 25687.7555 1-4 EEL = 341213.7684 VDWAALS = 215840.3834 EELEC = -2800670.6459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 88914.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526520.5315 EKtot = 533784.2480 EPtot = -2060304.7795 BOND = 22049.6192 ANGLE = 58681.5724 DIHED = 77232.3405 1-4 NB = 25761.6847 1-4 EEL = 341105.4108 VDWAALS = 217678.2154 EELEC = -2802813.6225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 88915.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526517.0527 EKtot = 533104.4386 EPtot = -2059621.4913 BOND = 22213.3040 ANGLE = 58952.6785 DIHED = 77270.3025 1-4 NB = 25601.8737 1-4 EEL = 341021.6484 VDWAALS = 217582.5676 EELEC = -2802263.8660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 88916.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526517.9696 EKtot = 533202.3536 EPtot = -2059720.3232 BOND = 22180.7801 ANGLE = 58636.3161 DIHED = 77131.8211 1-4 NB = 25601.3339 1-4 EEL = 341059.3148 VDWAALS = 216869.8642 EELEC = -2801199.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 88917.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526517.8968 EKtot = 533120.7087 EPtot = -2059638.6055 BOND = 22083.7538 ANGLE = 58611.7990 DIHED = 77399.0807 1-4 NB = 25640.1963 1-4 EEL = 341131.8323 VDWAALS = 217344.8384 EELEC = -2801850.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 88918.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526521.7149 EKtot = 533260.7466 EPtot = -2059782.4615 BOND = 22038.8895 ANGLE = 58519.2515 DIHED = 77257.5116 1-4 NB = 25652.1215 1-4 EEL = 341079.1204 VDWAALS = 216853.2299 EELEC = -2801182.5860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 88919.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526520.1788 EKtot = 533027.7489 EPtot = -2059547.9277 BOND = 22008.2396 ANGLE = 58383.6387 DIHED = 77146.6119 1-4 NB = 25678.4800 1-4 EEL = 341197.3083 VDWAALS = 217818.0681 EELEC = -2801780.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 88920.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526520.0448 EKtot = 533361.1335 EPtot = -2059881.1784 BOND = 22101.0623 ANGLE = 58588.8016 DIHED = 77417.1156 1-4 NB = 25609.9366 1-4 EEL = 340899.4526 VDWAALS = 216567.2473 EELEC = -2801064.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 88921.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526516.2051 EKtot = 532389.5444 EPtot = -2058905.7496 BOND = 21891.9700 ANGLE = 58772.8295 DIHED = 77467.3721 1-4 NB = 25764.2371 1-4 EEL = 341411.6927 VDWAALS = 216050.9182 EELEC = -2800264.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 88922.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526521.8831 EKtot = 533446.7384 EPtot = -2059968.6215 BOND = 21933.9137 ANGLE = 58495.4527 DIHED = 77430.2652 1-4 NB = 25629.6032 1-4 EEL = 341293.3211 VDWAALS = 217373.2021 EELEC = -2802124.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 88923.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526516.8939 EKtot = 533592.5302 EPtot = -2060109.4241 BOND = 22073.0633 ANGLE = 58425.0198 DIHED = 77284.8701 1-4 NB = 25672.3018 1-4 EEL = 341331.2267 VDWAALS = 217384.0157 EELEC = -2802279.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 88924.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526517.4800 EKtot = 532951.4427 EPtot = -2059468.9227 BOND = 21992.0481 ANGLE = 58537.7651 DIHED = 77138.2925 1-4 NB = 25617.3213 1-4 EEL = 341251.4637 VDWAALS = 216989.5117 EELEC = -2800995.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 88925.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526510.6176 EKtot = 532715.9788 EPtot = -2059226.5964 BOND = 21992.3207 ANGLE = 58851.9183 DIHED = 77398.8072 1-4 NB = 25580.5624 1-4 EEL = 341065.5052 VDWAALS = 217076.2597 EELEC = -2801191.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 88926.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526513.9537 EKtot = 533059.7277 EPtot = -2059573.6814 BOND = 22019.9299 ANGLE = 58534.0907 DIHED = 77280.9234 1-4 NB = 25600.5211 1-4 EEL = 340964.5885 VDWAALS = 216428.3460 EELEC = -2800402.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 88927.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526514.1913 EKtot = 533311.3603 EPtot = -2059825.5516 BOND = 22031.7936 ANGLE = 58584.1156 DIHED = 77346.3762 1-4 NB = 25568.9666 1-4 EEL = 340992.1899 VDWAALS = 217300.4382 EELEC = -2801649.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 88928.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526513.2147 EKtot = 532352.0773 EPtot = -2058865.2920 BOND = 22115.9577 ANGLE = 58628.6831 DIHED = 77087.1970 1-4 NB = 25618.5922 1-4 EEL = 341322.7126 VDWAALS = 216540.4783 EELEC = -2800178.9128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 88929.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526511.1907 EKtot = 532822.6244 EPtot = -2059333.8152 BOND = 21998.2375 ANGLE = 58567.6906 DIHED = 77369.2804 1-4 NB = 25718.0018 1-4 EEL = 341075.2813 VDWAALS = 217113.3607 EELEC = -2801175.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 88930.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526518.4371 EKtot = 532950.3566 EPtot = -2059468.7937 BOND = 22169.4871 ANGLE = 58470.1630 DIHED = 77334.5570 1-4 NB = 25512.7046 1-4 EEL = 341076.8991 VDWAALS = 215778.3118 EELEC = -2799810.9164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 88931.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526508.6917 EKtot = 533036.4037 EPtot = -2059545.0954 BOND = 22270.2733 ANGLE = 58750.8363 DIHED = 77443.4649 1-4 NB = 25605.0985 1-4 EEL = 340868.1908 VDWAALS = 217251.3195 EELEC = -2801734.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 88932.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526511.7154 EKtot = 533195.9599 EPtot = -2059707.6753 BOND = 22145.5356 ANGLE = 58842.1653 DIHED = 77388.8305 1-4 NB = 25460.4027 1-4 EEL = 341179.1673 VDWAALS = 217245.0810 EELEC = -2801968.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 88933.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526519.6787 EKtot = 532948.3988 EPtot = -2059468.0775 BOND = 22061.3512 ANGLE = 58656.0194 DIHED = 77152.5389 1-4 NB = 25796.6756 1-4 EEL = 341515.1469 VDWAALS = 215655.4250 EELEC = -2800305.2346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 88934.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526512.7482 EKtot = 532354.0588 EPtot = -2058866.8070 BOND = 21889.4293 ANGLE = 58993.4467 DIHED = 77319.1114 1-4 NB = 25708.8785 1-4 EEL = 340953.1599 VDWAALS = 216715.7583 EELEC = -2800446.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 88935.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526517.0739 EKtot = 533278.7445 EPtot = -2059795.8184 BOND = 22094.4763 ANGLE = 58825.2963 DIHED = 77331.1740 1-4 NB = 25695.2287 1-4 EEL = 341325.3887 VDWAALS = 217059.5127 EELEC = -2802126.8952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 88936.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526520.2294 EKtot = 533166.1308 EPtot = -2059686.3602 BOND = 22129.3977 ANGLE = 58623.0098 DIHED = 77272.6584 1-4 NB = 25594.9893 1-4 EEL = 341307.5874 VDWAALS = 217350.3052 EELEC = -2801964.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 88937.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526519.3067 EKtot = 533740.5044 EPtot = -2060259.8111 BOND = 22133.8844 ANGLE = 58679.4540 DIHED = 77381.1187 1-4 NB = 25614.6405 1-4 EEL = 341054.9719 VDWAALS = 218173.0315 EELEC = -2803296.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 88938.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526512.4700 EKtot = 533205.1543 EPtot = -2059717.6243 BOND = 22276.7466 ANGLE = 58799.3442 DIHED = 77191.5369 1-4 NB = 25601.2747 1-4 EEL = 341341.5163 VDWAALS = 217038.3312 EELEC = -2801966.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 88939.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526515.3577 EKtot = 533240.2623 EPtot = -2059755.6200 BOND = 22090.7256 ANGLE = 58720.3609 DIHED = 77387.7637 1-4 NB = 25596.4355 1-4 EEL = 340882.2792 VDWAALS = 216159.3984 EELEC = -2800592.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 88940.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526510.1297 EKtot = 532966.9316 EPtot = -2059477.0613 BOND = 22036.5610 ANGLE = 58898.8086 DIHED = 77424.1911 1-4 NB = 25742.5418 1-4 EEL = 341007.8117 VDWAALS = 216993.3438 EELEC = -2801580.3193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 88941.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526510.5935 EKtot = 532824.8062 EPtot = -2059335.3997 BOND = 22191.1558 ANGLE = 58717.0512 DIHED = 77353.4470 1-4 NB = 25656.0798 1-4 EEL = 341079.0958 VDWAALS = 216707.9136 EELEC = -2801040.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 88942.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526509.0148 EKtot = 532620.9045 EPtot = -2059129.9193 BOND = 22092.1390 ANGLE = 58769.2698 DIHED = 77276.9035 1-4 NB = 25741.2306 1-4 EEL = 341193.1477 VDWAALS = 218296.9111 EELEC = -2802499.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 88943.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526522.0768 EKtot = 533702.0161 EPtot = -2060224.0929 BOND = 21898.1548 ANGLE = 58876.6636 DIHED = 77452.0855 1-4 NB = 25566.0078 1-4 EEL = 341329.8009 VDWAALS = 215357.9673 EELEC = -2800704.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 88944.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526515.9292 EKtot = 532801.9638 EPtot = -2059317.8931 BOND = 22133.0270 ANGLE = 58599.7908 DIHED = 77244.8792 1-4 NB = 25634.6085 1-4 EEL = 341192.9566 VDWAALS = 218464.2983 EELEC = -2802587.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 88945.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526513.6484 EKtot = 533373.3900 EPtot = -2059887.0384 BOND = 21987.2933 ANGLE = 58764.6103 DIHED = 77144.3243 1-4 NB = 25703.8609 1-4 EEL = 341247.2446 VDWAALS = 216545.2178 EELEC = -2801279.5896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 88946.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526515.7415 EKtot = 533345.5175 EPtot = -2059861.2589 BOND = 22094.9474 ANGLE = 58438.1063 DIHED = 77331.7983 1-4 NB = 25792.3052 1-4 EEL = 341180.4569 VDWAALS = 217308.3001 EELEC = -2802007.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 88947.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526517.8304 EKtot = 533087.4805 EPtot = -2059605.3109 BOND = 22036.8312 ANGLE = 58685.9871 DIHED = 77470.2688 1-4 NB = 25717.1622 1-4 EEL = 341037.8749 VDWAALS = 216672.0937 EELEC = -2801225.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 88948.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526515.4044 EKtot = 532454.9328 EPtot = -2058970.3372 BOND = 22071.4023 ANGLE = 58821.6195 DIHED = 77361.4560 1-4 NB = 25625.3355 1-4 EEL = 341155.2328 VDWAALS = 215675.1637 EELEC = -2799680.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 88949.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526515.1317 EKtot = 533670.2749 EPtot = -2060185.4065 BOND = 22191.5356 ANGLE = 58419.0993 DIHED = 77238.5874 1-4 NB = 25539.1411 1-4 EEL = 341367.9964 VDWAALS = 218315.8728 EELEC = -2803257.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 88950.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526513.8664 EKtot = 533099.4018 EPtot = -2059613.2682 BOND = 21998.5894 ANGLE = 59176.5641 DIHED = 77310.5691 1-4 NB = 25669.7362 1-4 EEL = 341142.7062 VDWAALS = 216512.0205 EELEC = -2801423.4537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 88951.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526518.2745 EKtot = 532456.0508 EPtot = -2058974.3253 BOND = 22163.7244 ANGLE = 58746.4317 DIHED = 77388.9229 1-4 NB = 25599.3560 1-4 EEL = 340962.7837 VDWAALS = 216989.9871 EELEC = -2800825.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 88952.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526514.0476 EKtot = 532066.1955 EPtot = -2058580.2431 BOND = 21977.5282 ANGLE = 58405.8064 DIHED = 77440.6707 1-4 NB = 25684.8345 1-4 EEL = 341196.2290 VDWAALS = 217211.1091 EELEC = -2800496.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 88953.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526516.4011 EKtot = 532161.5255 EPtot = -2058677.9266 BOND = 22090.8847 ANGLE = 58610.5886 DIHED = 77493.0321 1-4 NB = 25617.0325 1-4 EEL = 341102.9739 VDWAALS = 216679.7832 EELEC = -2800272.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 88954.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526517.5156 EKtot = 532791.2959 EPtot = -2059308.8115 BOND = 22075.9293 ANGLE = 58573.2610 DIHED = 77276.2694 1-4 NB = 25617.2734 1-4 EEL = 341175.2950 VDWAALS = 217298.3975 EELEC = -2801325.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 88955.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526517.2201 EKtot = 533489.4274 EPtot = -2060006.6475 BOND = 21705.6669 ANGLE = 58403.8462 DIHED = 77318.3955 1-4 NB = 25781.9784 1-4 EEL = 341410.1302 VDWAALS = 216587.1525 EELEC = -2801213.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 88956.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526515.8967 EKtot = 532944.2066 EPtot = -2059460.1034 BOND = 22027.0274 ANGLE = 58500.7895 DIHED = 77403.5752 1-4 NB = 25560.6408 1-4 EEL = 340874.6068 VDWAALS = 217157.0742 EELEC = -2800983.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 88957.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526513.0437 EKtot = 533287.4201 EPtot = -2059800.4638 BOND = 22164.2095 ANGLE = 58499.9966 DIHED = 77324.9860 1-4 NB = 25631.4114 1-4 EEL = 340898.7637 VDWAALS = 216355.0797 EELEC = -2800674.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 88958.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526515.5774 EKtot = 532756.3931 EPtot = -2059271.9705 BOND = 22060.7523 ANGLE = 58560.6643 DIHED = 77706.4537 1-4 NB = 25675.8734 1-4 EEL = 340934.3931 VDWAALS = 216299.0094 EELEC = -2800509.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 88959.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526514.1738 EKtot = 533216.2996 EPtot = -2059730.4734 BOND = 21935.0107 ANGLE = 58669.1952 DIHED = 77248.5987 1-4 NB = 25566.5497 1-4 EEL = 341120.0915 VDWAALS = 216279.5046 EELEC = -2800549.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 88960.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526522.2054 EKtot = 532982.3401 EPtot = -2059504.5455 BOND = 22096.9734 ANGLE = 58270.2172 DIHED = 77308.9883 1-4 NB = 25567.3927 1-4 EEL = 340975.2653 VDWAALS = 218810.7119 EELEC = -2802534.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 88961.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526519.3522 EKtot = 532953.2136 EPtot = -2059472.5658 BOND = 21815.7735 ANGLE = 58781.0297 DIHED = 77283.1700 1-4 NB = 25718.4301 1-4 EEL = 341169.8386 VDWAALS = 216864.5085 EELEC = -2801105.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 88962.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526519.6736 EKtot = 533055.4057 EPtot = -2059575.0793 BOND = 21902.2446 ANGLE = 58510.3624 DIHED = 77131.8427 1-4 NB = 25676.4305 1-4 EEL = 341361.3601 VDWAALS = 216550.2714 EELEC = -2800707.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 88963.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526513.4642 EKtot = 532704.4458 EPtot = -2059217.9101 BOND = 21871.2824 ANGLE = 58497.9360 DIHED = 77479.8287 1-4 NB = 25735.1654 1-4 EEL = 341262.7895 VDWAALS = 218042.4202 EELEC = -2802107.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 88964.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526516.2751 EKtot = 533201.1447 EPtot = -2059717.4198 BOND = 21763.3697 ANGLE = 58474.4663 DIHED = 77366.5363 1-4 NB = 25660.8003 1-4 EEL = 341300.5318 VDWAALS = 216688.9718 EELEC = -2800972.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 88965.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526520.5308 EKtot = 532884.6129 EPtot = -2059405.1437 BOND = 22077.9061 ANGLE = 58398.0918 DIHED = 77522.6157 1-4 NB = 25679.9113 1-4 EEL = 341020.1190 VDWAALS = 217991.8652 EELEC = -2802095.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 88966.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526519.3353 EKtot = 533215.1373 EPtot = -2059734.4726 BOND = 21897.6965 ANGLE = 58322.6819 DIHED = 77305.0645 1-4 NB = 25668.1038 1-4 EEL = 341168.8677 VDWAALS = 217782.4863 EELEC = -2801879.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 88967.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526517.2334 EKtot = 533268.2734 EPtot = -2059785.5068 BOND = 22087.9769 ANGLE = 58421.2124 DIHED = 77325.5755 1-4 NB = 25543.6997 1-4 EEL = 341262.8982 VDWAALS = 217267.4174 EELEC = -2801694.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 88968.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526517.3217 EKtot = 533391.8480 EPtot = -2059909.1698 BOND = 22040.9212 ANGLE = 58714.1591 DIHED = 77380.6383 1-4 NB = 25585.0442 1-4 EEL = 340885.0089 VDWAALS = 217024.0935 EELEC = -2801539.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 88969.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526516.7847 EKtot = 532787.7319 EPtot = -2059304.5166 BOND = 21755.8430 ANGLE = 58653.2173 DIHED = 77375.1845 1-4 NB = 25801.2825 1-4 EEL = 341479.8873 VDWAALS = 217195.9094 EELEC = -2801565.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 88970.000 TEMP(K) = 349.17 PRESS = 0.0 Etot = -1526526.0279 EKtot = 534132.9618 EPtot = -2060658.9897 BOND = 21927.3386 ANGLE = 58274.8656 DIHED = 77488.8088 1-4 NB = 25734.5766 1-4 EEL = 341130.0531 VDWAALS = 217307.5254 EELEC = -2802522.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 88971.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526512.9595 EKtot = 532823.3054 EPtot = -2059336.2649 BOND = 22059.8833 ANGLE = 58613.8889 DIHED = 77291.8203 1-4 NB = 25593.8082 1-4 EEL = 341324.2582 VDWAALS = 217625.5858 EELEC = -2801845.5096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 88972.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526518.5051 EKtot = 533877.2546 EPtot = -2060395.7598 BOND = 22131.6458 ANGLE = 58268.0081 DIHED = 77247.9067 1-4 NB = 25605.1480 1-4 EEL = 341303.4323 VDWAALS = 217821.2547 EELEC = -2802773.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 88973.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526516.9948 EKtot = 532494.6433 EPtot = -2059011.6381 BOND = 22106.9579 ANGLE = 58597.0907 DIHED = 77392.9379 1-4 NB = 25641.7044 1-4 EEL = 341197.3429 VDWAALS = 216992.9910 EELEC = -2800940.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 88974.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526513.4004 EKtot = 533301.3322 EPtot = -2059814.7326 BOND = 21906.8501 ANGLE = 58743.4054 DIHED = 77467.9817 1-4 NB = 25599.5580 1-4 EEL = 341275.7953 VDWAALS = 217404.8930 EELEC = -2802213.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 88975.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526511.9784 EKtot = 532643.6149 EPtot = -2059155.5933 BOND = 21969.4786 ANGLE = 58852.7057 DIHED = 77261.7337 1-4 NB = 25706.4782 1-4 EEL = 341047.0190 VDWAALS = 215489.3800 EELEC = -2799482.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 88976.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526518.0545 EKtot = 533320.1639 EPtot = -2059838.2185 BOND = 21955.7400 ANGLE = 58456.8835 DIHED = 77271.7407 1-4 NB = 25669.3035 1-4 EEL = 341230.3787 VDWAALS = 217631.0172 EELEC = -2802053.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 88977.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526518.6209 EKtot = 532909.9520 EPtot = -2059428.5730 BOND = 21826.1011 ANGLE = 58577.1742 DIHED = 77447.5152 1-4 NB = 25734.8952 1-4 EEL = 341277.1137 VDWAALS = 217176.8117 EELEC = -2801468.1842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 88978.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526515.7169 EKtot = 533567.4801 EPtot = -2060083.1970 BOND = 22176.3892 ANGLE = 58654.8885 DIHED = 77448.5852 1-4 NB = 25710.9765 1-4 EEL = 340957.4230 VDWAALS = 216593.5351 EELEC = -2801624.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 88979.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526513.1847 EKtot = 533432.1415 EPtot = -2059945.3263 BOND = 21969.2737 ANGLE = 58998.3141 DIHED = 77242.6407 1-4 NB = 25681.8125 1-4 EEL = 341161.6432 VDWAALS = 217869.0058 EELEC = -2802868.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 88980.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526510.0168 EKtot = 532539.4039 EPtot = -2059049.4208 BOND = 22041.3596 ANGLE = 58835.1363 DIHED = 77222.0578 1-4 NB = 25794.1646 1-4 EEL = 341233.8817 VDWAALS = 216511.6181 EELEC = -2800687.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 88981.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526510.0898 EKtot = 532737.7798 EPtot = -2059247.8696 BOND = 22254.7334 ANGLE = 58906.7677 DIHED = 77385.9162 1-4 NB = 25566.5789 1-4 EEL = 341149.4821 VDWAALS = 217753.6735 EELEC = -2802265.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 88982.000 TEMP(K) = 349.19 PRESS = 0.0 Etot = -1526516.8390 EKtot = 534162.4864 EPtot = -2060679.3254 BOND = 22068.1405 ANGLE = 58468.3741 DIHED = 77400.1862 1-4 NB = 25684.7032 1-4 EEL = 341326.7670 VDWAALS = 217779.0020 EELEC = -2803406.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 88983.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526512.1839 EKtot = 532264.4623 EPtot = -2058776.6462 BOND = 22240.2163 ANGLE = 58762.3926 DIHED = 77365.4087 1-4 NB = 25605.8541 1-4 EEL = 341273.6397 VDWAALS = 216057.2198 EELEC = -2800081.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 88984.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526509.3512 EKtot = 533388.1574 EPtot = -2059897.5086 BOND = 22084.8539 ANGLE = 59078.8468 DIHED = 77140.3569 1-4 NB = 25579.4500 1-4 EEL = 340985.1578 VDWAALS = 216694.6882 EELEC = -2801460.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 88985.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526519.8586 EKtot = 532295.1503 EPtot = -2058815.0089 BOND = 22115.5296 ANGLE = 58666.0486 DIHED = 77403.3530 1-4 NB = 25624.9765 1-4 EEL = 341225.0992 VDWAALS = 218599.9136 EELEC = -2802449.9295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 88986.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526514.1888 EKtot = 532966.4701 EPtot = -2059480.6589 BOND = 22119.6173 ANGLE = 58566.4263 DIHED = 77273.8246 1-4 NB = 25569.6789 1-4 EEL = 341198.2422 VDWAALS = 217365.9787 EELEC = -2801574.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 88987.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526517.8902 EKtot = 533371.2790 EPtot = -2059889.1692 BOND = 22003.5011 ANGLE = 58671.8621 DIHED = 77315.3333 1-4 NB = 25764.8145 1-4 EEL = 341098.7739 VDWAALS = 217569.1144 EELEC = -2802312.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 88988.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526518.3893 EKtot = 533388.6031 EPtot = -2059906.9924 BOND = 21979.5713 ANGLE = 58935.0196 DIHED = 77335.5732 1-4 NB = 25755.7796 1-4 EEL = 341212.9718 VDWAALS = 217017.2091 EELEC = -2802143.1171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 88989.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526520.8037 EKtot = 533594.0469 EPtot = -2060114.8506 BOND = 22091.1656 ANGLE = 58401.8317 DIHED = 77394.1464 1-4 NB = 25617.3236 1-4 EEL = 341039.1113 VDWAALS = 217813.7267 EELEC = -2802472.1559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 88990.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526523.1366 EKtot = 533518.9469 EPtot = -2060042.0835 BOND = 22123.7543 ANGLE = 58712.2749 DIHED = 77450.4084 1-4 NB = 25714.8944 1-4 EEL = 341245.8634 VDWAALS = 216857.1159 EELEC = -2802146.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 88991.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526512.2721 EKtot = 533128.2576 EPtot = -2059640.5297 BOND = 22113.3370 ANGLE = 58629.2620 DIHED = 77299.3103 1-4 NB = 25590.5551 1-4 EEL = 340807.1160 VDWAALS = 216324.4045 EELEC = -2800404.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 88992.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526523.1943 EKtot = 532778.2503 EPtot = -2059301.4446 BOND = 22024.5026 ANGLE = 58395.3311 DIHED = 77252.7983 1-4 NB = 25686.2457 1-4 EEL = 341245.2963 VDWAALS = 216639.2781 EELEC = -2800544.8968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 88993.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526521.6349 EKtot = 533637.0571 EPtot = -2060158.6920 BOND = 22099.6931 ANGLE = 58838.1571 DIHED = 77316.9445 1-4 NB = 25731.2320 1-4 EEL = 341540.1737 VDWAALS = 216813.4106 EELEC = -2802498.3030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 88994.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526523.2392 EKtot = 533185.3618 EPtot = -2059708.6010 BOND = 22186.8652 ANGLE = 58446.0843 DIHED = 77530.9552 1-4 NB = 25625.5701 1-4 EEL = 341182.2520 VDWAALS = 216467.0205 EELEC = -2801147.3482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 88995.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526514.8301 EKtot = 532696.2559 EPtot = -2059211.0860 BOND = 22139.5040 ANGLE = 58701.3177 DIHED = 77402.3337 1-4 NB = 25742.5724 1-4 EEL = 341506.7471 VDWAALS = 217637.6761 EELEC = -2802341.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 88996.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526518.7906 EKtot = 533130.8796 EPtot = -2059649.6702 BOND = 22154.5144 ANGLE = 58618.1053 DIHED = 77602.4842 1-4 NB = 25677.2864 1-4 EEL = 341155.9171 VDWAALS = 215729.5077 EELEC = -2800587.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 88997.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526513.2992 EKtot = 532389.9210 EPtot = -2058903.2203 BOND = 22131.0194 ANGLE = 58830.5904 DIHED = 77350.6102 1-4 NB = 25683.2720 1-4 EEL = 341137.4031 VDWAALS = 217725.7417 EELEC = -2801761.8569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 88998.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526511.5469 EKtot = 532523.6137 EPtot = -2059035.1606 BOND = 22039.7499 ANGLE = 58832.5812 DIHED = 77388.4381 1-4 NB = 25802.5034 1-4 EEL = 341340.5820 VDWAALS = 216750.3585 EELEC = -2801189.3737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 88999.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526519.0837 EKtot = 532953.4578 EPtot = -2059472.5415 BOND = 21835.2895 ANGLE = 58610.1699 DIHED = 77168.1736 1-4 NB = 25676.1469 1-4 EEL = 341081.5783 VDWAALS = 218149.6215 EELEC = -2801993.5213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 89000.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526515.1343 EKtot = 533102.3677 EPtot = -2059617.5020 BOND = 21982.4488 ANGLE = 58424.4620 DIHED = 77348.9585 1-4 NB = 25659.1556 1-4 EEL = 341347.0292 VDWAALS = 217519.1529 EELEC = -2801898.7090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 89001.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526521.2934 EKtot = 533300.5725 EPtot = -2059821.8660 BOND = 21957.9350 ANGLE = 58420.0039 DIHED = 77212.9225 1-4 NB = 25731.3623 1-4 EEL = 341540.0340 VDWAALS = 216990.9420 EELEC = -2801675.0657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 89002.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526515.0833 EKtot = 532792.2878 EPtot = -2059307.3711 BOND = 22223.5834 ANGLE = 58626.0283 DIHED = 77466.3540 1-4 NB = 25672.7040 1-4 EEL = 341143.6515 VDWAALS = 216231.7851 EELEC = -2800671.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 89003.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526519.8069 EKtot = 532978.0926 EPtot = -2059497.8995 BOND = 22105.2950 ANGLE = 58749.1902 DIHED = 77254.3788 1-4 NB = 25577.5817 1-4 EEL = 340819.8435 VDWAALS = 217553.4706 EELEC = -2801557.6592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 89004.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526524.0693 EKtot = 533064.8012 EPtot = -2059588.8705 BOND = 22068.3928 ANGLE = 58390.6731 DIHED = 77306.9341 1-4 NB = 25804.1891 1-4 EEL = 341487.1342 VDWAALS = 216275.3695 EELEC = -2800921.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 89005.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526517.0878 EKtot = 533159.6862 EPtot = -2059676.7740 BOND = 21917.7263 ANGLE = 58342.7526 DIHED = 77475.9593 1-4 NB = 25718.6772 1-4 EEL = 341016.9450 VDWAALS = 217533.4106 EELEC = -2801682.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 89006.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526514.6481 EKtot = 533251.6645 EPtot = -2059766.3125 BOND = 22086.8944 ANGLE = 58665.7508 DIHED = 77554.3509 1-4 NB = 25800.2075 1-4 EEL = 341160.3880 VDWAALS = 216177.6555 EELEC = -2801211.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 89007.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526515.0143 EKtot = 532012.0208 EPtot = -2058527.0351 BOND = 21953.0011 ANGLE = 58819.8751 DIHED = 77611.5899 1-4 NB = 25684.8502 1-4 EEL = 341016.1585 VDWAALS = 215446.5836 EELEC = -2799059.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 89008.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526511.9694 EKtot = 533160.2964 EPtot = -2059672.2658 BOND = 22166.2114 ANGLE = 58566.8405 DIHED = 77157.0165 1-4 NB = 25659.6042 1-4 EEL = 341242.1871 VDWAALS = 216910.8724 EELEC = -2801374.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 89009.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526513.8687 EKtot = 532790.1356 EPtot = -2059304.0043 BOND = 21934.0895 ANGLE = 58743.5213 DIHED = 77353.9150 1-4 NB = 25625.0617 1-4 EEL = 341209.5893 VDWAALS = 216473.4656 EELEC = -2800643.6468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 89010.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526509.6160 EKtot = 532393.3202 EPtot = -2058902.9362 BOND = 22139.6128 ANGLE = 59011.5975 DIHED = 77530.9782 1-4 NB = 25633.0467 1-4 EEL = 341129.3173 VDWAALS = 217518.8733 EELEC = -2801866.3620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 89011.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526517.1146 EKtot = 532967.4407 EPtot = -2059484.5553 BOND = 22034.6031 ANGLE = 58868.7936 DIHED = 77573.9202 1-4 NB = 25612.1727 1-4 EEL = 341201.0709 VDWAALS = 217580.7517 EELEC = -2802355.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 89012.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526511.2920 EKtot = 533094.3244 EPtot = -2059605.6165 BOND = 22167.0436 ANGLE = 58629.8240 DIHED = 77328.7434 1-4 NB = 25715.5164 1-4 EEL = 340999.8934 VDWAALS = 216978.1555 EELEC = -2801424.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 89013.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526516.7829 EKtot = 532921.8615 EPtot = -2059438.6444 BOND = 21855.8140 ANGLE = 58445.5203 DIHED = 77350.9186 1-4 NB = 25861.0285 1-4 EEL = 341577.5622 VDWAALS = 216421.4483 EELEC = -2800950.9363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 89014.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526520.1489 EKtot = 533736.3908 EPtot = -2060256.5397 BOND = 21997.1927 ANGLE = 58542.6521 DIHED = 77409.5078 1-4 NB = 25726.7984 1-4 EEL = 341065.7148 VDWAALS = 217461.5729 EELEC = -2802459.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 89015.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526520.8479 EKtot = 533421.8019 EPtot = -2059942.6498 BOND = 22176.8543 ANGLE = 58587.6718 DIHED = 77466.0970 1-4 NB = 25741.9561 1-4 EEL = 341054.9755 VDWAALS = 217123.0785 EELEC = -2802093.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 89016.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526518.4833 EKtot = 532954.2180 EPtot = -2059472.7013 BOND = 22146.1278 ANGLE = 58548.3264 DIHED = 77404.4527 1-4 NB = 25616.1020 1-4 EEL = 340951.6673 VDWAALS = 218795.8390 EELEC = -2802935.2166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 89017.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526517.1618 EKtot = 532943.3607 EPtot = -2059460.5224 BOND = 22231.1781 ANGLE = 58583.1756 DIHED = 77267.0726 1-4 NB = 25747.1836 1-4 EEL = 340981.3553 VDWAALS = 216845.3353 EELEC = -2801115.8228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 89018.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526518.3498 EKtot = 533412.9536 EPtot = -2059931.3034 BOND = 22023.9977 ANGLE = 58445.2082 DIHED = 77379.4946 1-4 NB = 25650.6568 1-4 EEL = 341260.6040 VDWAALS = 216400.8109 EELEC = -2801092.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 89019.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526511.7330 EKtot = 533221.1536 EPtot = -2059732.8865 BOND = 22108.1043 ANGLE = 58535.5329 DIHED = 77491.9483 1-4 NB = 25842.3224 1-4 EEL = 341156.3895 VDWAALS = 217992.0190 EELEC = -2802859.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 89020.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526510.2551 EKtot = 532566.5162 EPtot = -2059076.7713 BOND = 22134.8847 ANGLE = 58709.8121 DIHED = 77246.2959 1-4 NB = 25754.2081 1-4 EEL = 341214.3766 VDWAALS = 216307.6216 EELEC = -2800443.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 89021.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526523.9656 EKtot = 533507.8839 EPtot = -2060031.8494 BOND = 22003.6613 ANGLE = 58446.5249 DIHED = 77081.1642 1-4 NB = 25732.5087 1-4 EEL = 341299.4913 VDWAALS = 215831.7083 EELEC = -2800426.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 89022.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526514.0171 EKtot = 533291.9194 EPtot = -2059805.9365 BOND = 22189.9985 ANGLE = 58775.0774 DIHED = 77248.3095 1-4 NB = 25613.1955 1-4 EEL = 341175.1785 VDWAALS = 216826.9079 EELEC = -2801634.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 89023.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526514.1012 EKtot = 532723.1875 EPtot = -2059237.2886 BOND = 22268.4053 ANGLE = 58689.0763 DIHED = 77329.7459 1-4 NB = 25532.4172 1-4 EEL = 341122.8744 VDWAALS = 216609.6306 EELEC = -2800789.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 89024.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526517.2243 EKtot = 532424.2735 EPtot = -2058941.4978 BOND = 22090.3543 ANGLE = 58441.7454 DIHED = 77449.0537 1-4 NB = 25658.7517 1-4 EEL = 341300.0550 VDWAALS = 216525.2693 EELEC = -2800406.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 89025.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526519.5584 EKtot = 533325.7053 EPtot = -2059845.2637 BOND = 21946.5142 ANGLE = 58740.7436 DIHED = 77356.2997 1-4 NB = 25698.3812 1-4 EEL = 341227.7962 VDWAALS = 217553.7609 EELEC = -2802368.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 89026.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526515.5816 EKtot = 533185.2227 EPtot = -2059700.8043 BOND = 21872.3171 ANGLE = 58979.3243 DIHED = 77344.9688 1-4 NB = 25624.4370 1-4 EEL = 340933.0625 VDWAALS = 216915.8234 EELEC = -2801370.7375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 89027.000 TEMP(K) = 349.32 PRESS = 0.0 Etot = -1526520.7225 EKtot = 534360.2879 EPtot = -2060881.0104 BOND = 21952.0428 ANGLE = 58405.6993 DIHED = 77432.8052 1-4 NB = 25570.6205 1-4 EEL = 341155.9061 VDWAALS = 218392.9926 EELEC = -2803791.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 89028.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526516.0683 EKtot = 533913.9525 EPtot = -2060430.0208 BOND = 22185.6422 ANGLE = 58368.2947 DIHED = 77327.5429 1-4 NB = 25580.9098 1-4 EEL = 341465.4731 VDWAALS = 216758.3888 EELEC = -2802116.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 89029.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526519.7285 EKtot = 533435.2898 EPtot = -2059955.0183 BOND = 22077.1004 ANGLE = 58444.6175 DIHED = 77365.2511 1-4 NB = 25630.3124 1-4 EEL = 341222.8713 VDWAALS = 217727.2835 EELEC = -2802422.4545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 89030.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526515.0155 EKtot = 533101.5137 EPtot = -2059616.5293 BOND = 21884.0293 ANGLE = 58824.8067 DIHED = 77129.5033 1-4 NB = 25781.3930 1-4 EEL = 341368.9456 VDWAALS = 218092.7704 EELEC = -2802697.9777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 89031.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526518.2863 EKtot = 533001.8597 EPtot = -2059520.1461 BOND = 22013.1273 ANGLE = 58542.8043 DIHED = 77462.5553 1-4 NB = 25744.5799 1-4 EEL = 340949.8806 VDWAALS = 216455.7331 EELEC = -2800688.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 89032.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526520.4992 EKtot = 533447.5332 EPtot = -2059968.0324 BOND = 22051.6569 ANGLE = 58327.0763 DIHED = 77496.3059 1-4 NB = 25587.4486 1-4 EEL = 341174.8981 VDWAALS = 217863.9636 EELEC = -2802469.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 89033.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526510.4237 EKtot = 533320.4613 EPtot = -2059830.8850 BOND = 22239.7704 ANGLE = 58377.6740 DIHED = 77408.8559 1-4 NB = 25700.8714 1-4 EEL = 341360.6762 VDWAALS = 216915.6456 EELEC = -2801834.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 89034.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526513.9429 EKtot = 532919.8404 EPtot = -2059433.7833 BOND = 21881.3373 ANGLE = 58609.6102 DIHED = 77287.5955 1-4 NB = 25802.9094 1-4 EEL = 341454.0586 VDWAALS = 218807.2922 EELEC = -2803276.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 89035.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526514.6271 EKtot = 532108.8974 EPtot = -2058623.5245 BOND = 22017.1495 ANGLE = 58575.6405 DIHED = 77265.5967 1-4 NB = 25732.5181 1-4 EEL = 341507.9516 VDWAALS = 216250.5855 EELEC = -2799972.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 89036.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526514.4495 EKtot = 532983.9012 EPtot = -2059498.3507 BOND = 21841.7287 ANGLE = 58730.7827 DIHED = 77489.9073 1-4 NB = 25813.9632 1-4 EEL = 341223.6605 VDWAALS = 216823.1409 EELEC = -2801421.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 89037.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526509.8978 EKtot = 533264.0181 EPtot = -2059773.9158 BOND = 22352.7733 ANGLE = 58714.4639 DIHED = 77436.0600 1-4 NB = 25586.9692 1-4 EEL = 340836.4750 VDWAALS = 216032.9202 EELEC = -2800733.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 89038.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526510.4530 EKtot = 532423.8390 EPtot = -2058934.2920 BOND = 22142.0692 ANGLE = 58604.9444 DIHED = 77402.3390 1-4 NB = 25728.2483 1-4 EEL = 341077.7447 VDWAALS = 216889.1429 EELEC = -2800778.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 89039.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526514.3486 EKtot = 532554.6969 EPtot = -2059069.0455 BOND = 22060.5842 ANGLE = 58694.7871 DIHED = 77338.6467 1-4 NB = 25722.3012 1-4 EEL = 341382.9485 VDWAALS = 217614.6128 EELEC = -2801882.9260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 89040.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526514.8002 EKtot = 532686.3302 EPtot = -2059201.1304 BOND = 22097.3773 ANGLE = 58657.7892 DIHED = 77298.6593 1-4 NB = 25642.5902 1-4 EEL = 340935.0165 VDWAALS = 216031.3144 EELEC = -2799863.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 89041.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526510.4609 EKtot = 532013.7469 EPtot = -2058524.2078 BOND = 22039.9141 ANGLE = 58847.8819 DIHED = 77436.7062 1-4 NB = 25691.6941 1-4 EEL = 341265.2365 VDWAALS = 217486.6808 EELEC = -2801292.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 89042.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526512.5307 EKtot = 533672.4842 EPtot = -2060185.0149 BOND = 22172.8171 ANGLE = 58328.5409 DIHED = 77352.5062 1-4 NB = 25726.6432 1-4 EEL = 341162.4981 VDWAALS = 217540.6551 EELEC = -2802468.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 89043.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526516.8976 EKtot = 533699.8796 EPtot = -2060216.7772 BOND = 22097.8111 ANGLE = 58716.3203 DIHED = 77441.6089 1-4 NB = 25581.4942 1-4 EEL = 341064.3497 VDWAALS = 217714.9148 EELEC = -2802833.2762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 89044.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526513.2878 EKtot = 533179.0397 EPtot = -2059692.3275 BOND = 22063.9092 ANGLE = 58581.8418 DIHED = 77422.7692 1-4 NB = 25758.8188 1-4 EEL = 341201.1840 VDWAALS = 216751.2350 EELEC = -2801472.0855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 89045.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526510.4093 EKtot = 533696.1318 EPtot = -2060206.5411 BOND = 22189.0648 ANGLE = 58683.7546 DIHED = 77278.3560 1-4 NB = 25621.0993 1-4 EEL = 340885.8434 VDWAALS = 217077.9650 EELEC = -2801942.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 89046.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526513.4277 EKtot = 532197.0041 EPtot = -2058710.4317 BOND = 22251.1595 ANGLE = 58328.4429 DIHED = 77436.8078 1-4 NB = 25667.3044 1-4 EEL = 341288.4136 VDWAALS = 216051.4013 EELEC = -2799733.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 89047.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526515.8770 EKtot = 533112.1677 EPtot = -2059628.0447 BOND = 22064.6114 ANGLE = 58555.6590 DIHED = 77462.8984 1-4 NB = 25649.5284 1-4 EEL = 341231.3499 VDWAALS = 217183.9922 EELEC = -2801776.0840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 89048.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526518.6382 EKtot = 533111.3014 EPtot = -2059629.9395 BOND = 21984.5893 ANGLE = 58655.4634 DIHED = 77504.1864 1-4 NB = 25734.3024 1-4 EEL = 341000.4986 VDWAALS = 216950.1788 EELEC = -2801459.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 89049.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526512.1563 EKtot = 532959.9694 EPtot = -2059472.1257 BOND = 22188.5018 ANGLE = 59039.4086 DIHED = 77481.8541 1-4 NB = 25661.2074 1-4 EEL = 340869.5535 VDWAALS = 217648.4844 EELEC = -2802361.1354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 89050.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526502.1725 EKtot = 532465.9181 EPtot = -2058968.0905 BOND = 22034.2129 ANGLE = 58745.0762 DIHED = 77160.5599 1-4 NB = 25751.7269 1-4 EEL = 341312.1477 VDWAALS = 216895.9200 EELEC = -2800867.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 89051.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526510.6652 EKtot = 532575.4549 EPtot = -2059086.1200 BOND = 21925.1805 ANGLE = 58846.1240 DIHED = 77338.7331 1-4 NB = 25666.5049 1-4 EEL = 341086.6642 VDWAALS = 216560.8985 EELEC = -2800510.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 89052.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526512.5403 EKtot = 532321.3936 EPtot = -2058833.9339 BOND = 22223.7820 ANGLE = 58630.0420 DIHED = 77438.4965 1-4 NB = 25624.6286 1-4 EEL = 341114.9627 VDWAALS = 217532.5571 EELEC = -2801398.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 89053.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526515.7919 EKtot = 533475.3234 EPtot = -2059991.1153 BOND = 21990.9374 ANGLE = 58770.5704 DIHED = 77545.5981 1-4 NB = 25505.2183 1-4 EEL = 341279.2681 VDWAALS = 217568.1057 EELEC = -2802650.8134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 89054.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526512.5579 EKtot = 532716.9315 EPtot = -2059229.4894 BOND = 22316.3038 ANGLE = 58654.7609 DIHED = 77356.7329 1-4 NB = 25699.3007 1-4 EEL = 341230.1982 VDWAALS = 216887.4712 EELEC = -2801374.2571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 89055.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526516.4320 EKtot = 533340.0213 EPtot = -2059856.4533 BOND = 21982.8176 ANGLE = 58963.3199 DIHED = 77414.3096 1-4 NB = 25623.1855 1-4 EEL = 340875.0593 VDWAALS = 216645.4649 EELEC = -2801360.6102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 89056.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526514.1574 EKtot = 533223.5824 EPtot = -2059737.7398 BOND = 22023.8151 ANGLE = 58919.6060 DIHED = 77189.6688 1-4 NB = 25746.5415 1-4 EEL = 341274.1469 VDWAALS = 217434.1173 EELEC = -2802325.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 89057.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526515.9001 EKtot = 532427.9727 EPtot = -2058943.8728 BOND = 22056.1532 ANGLE = 58660.3824 DIHED = 77380.9292 1-4 NB = 25668.4195 1-4 EEL = 340990.7131 VDWAALS = 217231.5068 EELEC = -2800931.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 89058.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526519.3389 EKtot = 533515.8085 EPtot = -2060035.1474 BOND = 22185.8439 ANGLE = 58449.1593 DIHED = 77372.6018 1-4 NB = 25663.2455 1-4 EEL = 341192.4240 VDWAALS = 217821.2753 EELEC = -2802719.6971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 89059.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526516.6428 EKtot = 533014.7863 EPtot = -2059531.4291 BOND = 22172.8393 ANGLE = 58579.5274 DIHED = 77500.4284 1-4 NB = 25716.2169 1-4 EEL = 341293.7969 VDWAALS = 217355.0814 EELEC = -2802149.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 89060.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526514.6273 EKtot = 533643.4453 EPtot = -2060158.0726 BOND = 22132.3941 ANGLE = 58654.4001 DIHED = 77430.4897 1-4 NB = 25553.3868 1-4 EEL = 341058.0585 VDWAALS = 218490.3110 EELEC = -2803477.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 89061.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526515.1887 EKtot = 533512.7459 EPtot = -2060027.9346 BOND = 22245.5951 ANGLE = 58326.5093 DIHED = 77384.8142 1-4 NB = 25584.5086 1-4 EEL = 341072.4778 VDWAALS = 217269.9087 EELEC = -2801911.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 89062.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526515.5554 EKtot = 532864.0871 EPtot = -2059379.6425 BOND = 22084.3287 ANGLE = 58520.7283 DIHED = 77360.4705 1-4 NB = 25775.1606 1-4 EEL = 341111.3396 VDWAALS = 216847.8745 EELEC = -2801079.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 89063.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526517.7440 EKtot = 533379.1468 EPtot = -2059896.8908 BOND = 21922.5883 ANGLE = 58365.7667 DIHED = 77535.7752 1-4 NB = 25625.8373 1-4 EEL = 340997.1939 VDWAALS = 216948.7349 EELEC = -2801292.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 89064.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526513.1609 EKtot = 533337.0935 EPtot = -2059850.2544 BOND = 22110.4524 ANGLE = 58889.7768 DIHED = 77554.9375 1-4 NB = 25729.3430 1-4 EEL = 341023.5966 VDWAALS = 217743.7656 EELEC = -2802902.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 89065.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526517.0573 EKtot = 533604.2517 EPtot = -2060121.3090 BOND = 22152.7367 ANGLE = 58612.8097 DIHED = 77342.4062 1-4 NB = 25516.6489 1-4 EEL = 341119.4763 VDWAALS = 216444.5648 EELEC = -2801309.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 89066.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526512.8163 EKtot = 533222.1533 EPtot = -2059734.9696 BOND = 22213.8256 ANGLE = 58623.7731 DIHED = 77482.2713 1-4 NB = 25708.7817 1-4 EEL = 341292.0873 VDWAALS = 218024.9752 EELEC = -2803080.6837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 89067.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526509.9429 EKtot = 532656.8316 EPtot = -2059166.7745 BOND = 21990.6170 ANGLE = 58845.0927 DIHED = 77366.2879 1-4 NB = 25617.4303 1-4 EEL = 341079.6257 VDWAALS = 216843.0649 EELEC = -2800908.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 89068.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526513.9416 EKtot = 532849.5703 EPtot = -2059363.5119 BOND = 22190.7430 ANGLE = 58510.3896 DIHED = 77387.2909 1-4 NB = 25603.7623 1-4 EEL = 341020.8874 VDWAALS = 217584.3350 EELEC = -2801660.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 89069.000 TEMP(K) = 349.13 PRESS = 0.0 Etot = -1526519.2423 EKtot = 534066.9428 EPtot = -2060586.1850 BOND = 22244.5888 ANGLE = 58617.4100 DIHED = 77340.7221 1-4 NB = 25726.1777 1-4 EEL = 340987.2003 VDWAALS = 218402.8592 EELEC = -2803905.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 89070.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526512.9111 EKtot = 533331.7497 EPtot = -2059844.6608 BOND = 22224.7840 ANGLE = 58551.3662 DIHED = 77130.6185 1-4 NB = 25529.8863 1-4 EEL = 340978.0629 VDWAALS = 217027.1067 EELEC = -2801286.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 89071.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526515.8988 EKtot = 533455.9361 EPtot = -2059971.8349 BOND = 22111.1282 ANGLE = 58310.6447 DIHED = 77306.7189 1-4 NB = 25713.6124 1-4 EEL = 341052.3602 VDWAALS = 217281.1683 EELEC = -2801747.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 89072.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526514.5499 EKtot = 532480.1862 EPtot = -2058994.7360 BOND = 22057.0648 ANGLE = 58994.2664 DIHED = 77389.8875 1-4 NB = 25572.6706 1-4 EEL = 341148.1715 VDWAALS = 216803.8437 EELEC = -2800960.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 89073.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526514.0161 EKtot = 533138.7461 EPtot = -2059652.7622 BOND = 21888.4446 ANGLE = 58582.1735 DIHED = 77352.3494 1-4 NB = 25799.1166 1-4 EEL = 341124.0301 VDWAALS = 217630.5905 EELEC = -2802029.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 89074.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526509.9642 EKtot = 533105.4651 EPtot = -2059615.4293 BOND = 22271.7917 ANGLE = 58825.1322 DIHED = 77152.4158 1-4 NB = 25591.8323 1-4 EEL = 340635.7438 VDWAALS = 217295.7157 EELEC = -2801388.0608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 89075.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526512.9391 EKtot = 532914.8741 EPtot = -2059427.8132 BOND = 22044.5310 ANGLE = 58910.7133 DIHED = 77400.5493 1-4 NB = 25657.9902 1-4 EEL = 340922.0838 VDWAALS = 216290.5290 EELEC = -2800654.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 89076.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526516.7334 EKtot = 533799.3854 EPtot = -2060316.1188 BOND = 22161.8740 ANGLE = 58807.9470 DIHED = 77373.4209 1-4 NB = 25545.6163 1-4 EEL = 340687.9801 VDWAALS = 217481.9132 EELEC = -2802374.8703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 89077.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526514.6727 EKtot = 533463.2867 EPtot = -2059977.9594 BOND = 22404.6462 ANGLE = 58424.0538 DIHED = 77374.2798 1-4 NB = 25632.0700 1-4 EEL = 341078.9447 VDWAALS = 216927.7827 EELEC = -2801819.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 89078.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526511.7047 EKtot = 533638.7323 EPtot = -2060150.4370 BOND = 22186.9920 ANGLE = 58606.8881 DIHED = 77390.0731 1-4 NB = 25648.4750 1-4 EEL = 340871.6577 VDWAALS = 218939.9166 EELEC = -2803794.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 89079.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526513.2328 EKtot = 533530.0858 EPtot = -2060043.3186 BOND = 22111.3646 ANGLE = 58775.7644 DIHED = 77126.0383 1-4 NB = 25590.1582 1-4 EEL = 341047.1648 VDWAALS = 217451.1418 EELEC = -2802144.9507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 89080.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526519.0390 EKtot = 533388.9415 EPtot = -2059907.9806 BOND = 22288.3044 ANGLE = 58451.2921 DIHED = 77377.2943 1-4 NB = 25648.1919 1-4 EEL = 341098.9031 VDWAALS = 215692.4740 EELEC = -2800464.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 89081.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526522.4546 EKtot = 533678.9005 EPtot = -2060201.3551 BOND = 22092.9397 ANGLE = 58606.4091 DIHED = 77353.7281 1-4 NB = 25746.6526 1-4 EEL = 341170.4422 VDWAALS = 216478.9385 EELEC = -2801650.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 89082.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526518.3143 EKtot = 532971.5704 EPtot = -2059489.8847 BOND = 22151.8447 ANGLE = 58715.0452 DIHED = 77492.5067 1-4 NB = 25632.1235 1-4 EEL = 341139.1802 VDWAALS = 215045.1342 EELEC = -2799665.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 89083.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526514.3651 EKtot = 533396.7793 EPtot = -2059911.1444 BOND = 22305.4454 ANGLE = 58864.1819 DIHED = 77364.0831 1-4 NB = 25647.6176 1-4 EEL = 340712.1481 VDWAALS = 217979.4676 EELEC = -2802784.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 89084.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526510.4868 EKtot = 532598.1151 EPtot = -2059108.6019 BOND = 22111.4883 ANGLE = 58984.2019 DIHED = 77407.6872 1-4 NB = 25700.9597 1-4 EEL = 341053.1205 VDWAALS = 216959.0902 EELEC = -2801325.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 89085.000 TEMP(K) = 349.31 PRESS = 0.0 Etot = -1526513.0304 EKtot = 534352.0532 EPtot = -2060865.0835 BOND = 22235.0982 ANGLE = 58823.8726 DIHED = 77146.4740 1-4 NB = 25602.2340 1-4 EEL = 340957.2413 VDWAALS = 217518.4960 EELEC = -2803148.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 89086.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526519.6386 EKtot = 533127.0345 EPtot = -2059646.6731 BOND = 22178.8266 ANGLE = 58638.0952 DIHED = 77671.8442 1-4 NB = 25641.8427 1-4 EEL = 341154.3930 VDWAALS = 216738.3831 EELEC = -2801670.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 89087.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526510.0282 EKtot = 532971.5313 EPtot = -2059481.5595 BOND = 22325.4159 ANGLE = 58822.6267 DIHED = 77361.0494 1-4 NB = 25575.9854 1-4 EEL = 341024.2240 VDWAALS = 218448.3565 EELEC = -2803039.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 89088.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526508.7883 EKtot = 532928.5079 EPtot = -2059437.2962 BOND = 22045.8686 ANGLE = 58890.1421 DIHED = 77461.2436 1-4 NB = 25673.7190 1-4 EEL = 340969.4439 VDWAALS = 217242.3427 EELEC = -2801720.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 89089.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526517.4952 EKtot = 533087.1664 EPtot = -2059604.6617 BOND = 22096.2891 ANGLE = 58764.9533 DIHED = 77479.6261 1-4 NB = 25636.5542 1-4 EEL = 341082.0873 VDWAALS = 215332.4184 EELEC = -2799996.5900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 89090.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526520.4566 EKtot = 532518.0878 EPtot = -2059038.5444 BOND = 22085.5534 ANGLE = 58560.7690 DIHED = 77299.0788 1-4 NB = 25629.7331 1-4 EEL = 341012.9005 VDWAALS = 216890.3766 EELEC = -2800516.9558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 89091.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526514.1883 EKtot = 532755.2791 EPtot = -2059269.4674 BOND = 22274.7318 ANGLE = 58712.2554 DIHED = 77290.7607 1-4 NB = 25473.8118 1-4 EEL = 340518.2373 VDWAALS = 216631.7030 EELEC = -2800170.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 89092.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526521.8943 EKtot = 533655.2673 EPtot = -2060177.1615 BOND = 22013.2695 ANGLE = 58550.5328 DIHED = 77443.2901 1-4 NB = 25635.7299 1-4 EEL = 341093.5968 VDWAALS = 216995.2480 EELEC = -2801908.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 89093.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526508.3656 EKtot = 532518.1860 EPtot = -2059026.5516 BOND = 22108.0645 ANGLE = 58977.9605 DIHED = 77295.1532 1-4 NB = 25714.4933 1-4 EEL = 340900.1961 VDWAALS = 217028.7938 EELEC = -2801051.2129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 89094.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526511.5293 EKtot = 532585.9509 EPtot = -2059097.4803 BOND = 22293.0618 ANGLE = 58514.1271 DIHED = 77326.3691 1-4 NB = 25586.0514 1-4 EEL = 340997.9258 VDWAALS = 215609.7047 EELEC = -2799424.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 89095.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526516.8424 EKtot = 532726.0313 EPtot = -2059242.8737 BOND = 22104.9765 ANGLE = 58668.7254 DIHED = 77340.8445 1-4 NB = 25590.2469 1-4 EEL = 340954.5644 VDWAALS = 216911.7542 EELEC = -2800813.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 89096.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526516.8504 EKtot = 533586.9503 EPtot = -2060103.8007 BOND = 21910.2064 ANGLE = 58397.1294 DIHED = 77349.9043 1-4 NB = 25751.8508 1-4 EEL = 341320.3315 VDWAALS = 218234.0461 EELEC = -2803067.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 89097.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526507.5845 EKtot = 532939.9737 EPtot = -2059447.5582 BOND = 22097.3236 ANGLE = 58490.8776 DIHED = 77213.4357 1-4 NB = 25792.9764 1-4 EEL = 341256.6311 VDWAALS = 217230.7226 EELEC = -2801529.5252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 89098.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526512.7546 EKtot = 533102.6173 EPtot = -2059615.3719 BOND = 22094.5641 ANGLE = 58359.0204 DIHED = 77375.7958 1-4 NB = 25621.4383 1-4 EEL = 341182.0287 VDWAALS = 216943.4627 EELEC = -2801191.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 89099.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526509.1998 EKtot = 532551.4370 EPtot = -2059060.6368 BOND = 22095.1955 ANGLE = 58454.9486 DIHED = 77200.3902 1-4 NB = 25729.5669 1-4 EEL = 341089.8229 VDWAALS = 215578.5773 EELEC = -2799209.1383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 89100.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1526514.4343 EKtot = 534109.6194 EPtot = -2060624.0536 BOND = 22004.7833 ANGLE = 58121.0024 DIHED = 77420.9341 1-4 NB = 25700.5639 1-4 EEL = 341323.7793 VDWAALS = 217632.8982 EELEC = -2802828.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 89100.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526519.1739 EKtot = 533118.6896 EPtot = -2059637.8635 BOND = 22067.6114 ANGLE = 58564.2437 DIHED = 77349.2612 1-4 NB = 25654.2458 1-4 EEL = 341119.5397 VDWAALS = 217113.6287 EELEC = -2801506.3940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 89100.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 5.0389 EKtot = 475.1726 EPtot = 476.7855 BOND = 120.0694 ANGLE = 200.5134 DIHED = 106.3931 1-4 NB = 72.0554 1-4 EEL = 188.4020 VDWAALS = 730.3207 EELEC = 935.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.0522 Ewald error estimate: 0.1879E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11787.49 25.68 | Nonbond 32031.54 69.78 | Bond 11.84 0.03 | Angle 96.66 0.21 | Dihedral 382.42 0.83 | Shake 809.14 1.76 | RunMD 783.68 1.71 | Other 0.62 0.00 | ------------------------------ | Total 45903.41 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4369.73 9.52 | Build List 1483.00 3.23 | --------------------------------- | Total 5852.73 12.75 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16436.20 35.81 | Exclude Masked 452.73 0.99 | Other 1492.77 3.25 | --------------------------------- | Total 18381.70 40.04 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 519.48 1.13 | Grid Charges 543.67 1.18 | Scalar Sum 1976.90 4.31 | Gradient Sum 816.56 1.78 | FFT 3697.35 8.05 | --------------------------------- | Total 7553.95 16.46 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.10 0.48 | Image Reassign 22.89 0.05 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 242.76 0.53 | Master Setup CPU time: 5.88 seconds | Master NonSetup CPU time: 47816.78 seconds | Master Total CPU time: 47822.66 seconds 13.28 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47958 seconds | Master Total wall time: 47964 seconds 13.32 hours